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asche1 / PyCrystalField

Code to calculate the crystal field Hamiltonian of magnetic ions.
GNU General Public License v3.0
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Error running the code #8

Closed shishirkrpandey closed 1 year ago

shishirkrpandey commented 1 year ago

Hi, I am trying to calculating CF eigenvalues of NdAlO3 system for Nd+3 ions. However, I am getting the error as following. Tried changing names of Nd+3, Nd etc for the central ion but couldn't succeed.

63c35d7b08e57b0a14c6ed4ef335635

Would really appreciate your help. Providing my cif file as well.

` data_global _audit_creation_date 04/01/2023
_audit_creation_method "FullProf Suite"

PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number ?

_journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?

_publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ?

_publ_contact_letter ; ? ;

_publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ?

loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn

Name Explanation Standard?

------ ----------- ---------

'_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no

_publ_section_title ; ' La_0%' ; _publ_section_title_footnote ; ;

loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ;

_publ_section_synopsis ; ? ; _publ_section_abstract ; ? ;
_publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s)

should be given here.

; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ;

data_Rhombohedral

_chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum ? _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and

natural products

loop_ _atom_type_symbol
_atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source
nd+3 21.96100 2.52722 19.93390 0.19924 12.12000 14.17830 1.51031 30.87170 1.47588 -3.43100 10.93300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 al+3 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679 0.20400 0.24600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o-2 4.75800 7.83100 3.63700 30.05000 0.00000 0.00000 0.00000 0.00000 1.59400 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

_symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c'

loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-y,-x,z+1/2' '-x+y,y,z+1/2' 'x,x-y,z+1/2' '-x,-y,-z' 'y,-x+y,-z' 'x-y,x,-z' 'y,x,-z+1/2' 'x-y,-y,-z+1/2' '-x,-x+y,-z+1/2' 'x+2/3,y+1/3,z+1/3' '-y+2/3,x-y+1/3,z+1/3' '-x+y+2/3,-x+1/3,z+1/3' '-y+2/3,-x+1/3,z+5/6' '-x+y+2/3,y+1/3,z+5/6' 'x+2/3,x-y+1/3,z+5/6' '-x+2/3,-y+1/3,-z+1/3' 'y+2/3,-x+y+1/3,-z+1/3' 'x-y+2/3,x+1/3,-z+1/3' 'y+2/3,x+1/3,-z+5/6' 'x-y+2/3,-y+1/3,-z+5/6' '-x+2/3,-x+y+1/3,-z+5/6' 'x+1/3,y+2/3,z+2/3' '-y+1/3,x-y+2/3,z+2/3' '-x+y+1/3,-x+2/3,z+2/3' '-y+1/3,-x+2/3,z+1/6' '-x+y+1/3,y+2/3,z+1/6' 'x+1/3,x-y+2/3,z+1/6' '-x+1/3,-y+2/3,-z+2/3' 'y+1/3,-x+y+2/3,-z+2/3' 'x-y+1/3,x+2/3,-z+2/3' 'y+1/3,x+2/3,-z+1/6' 'x-y+1/3,-y+2/3,-z+1/6' '-x+1/3,-x+y+2/3,-z+1/6'

_cell_length_a 5.31595(20) _cell_length_b 5.31595(20) _cell_length_c 12.9269(7) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.000 _cell_volume 316.36(2) _cell_formula_units_Z ? _cell_measurement_temperature ? _cell_special_details ; ? ;

_pd_spec_size_axial ? # perpendicular to

equatorial plane

_pd_spec_size_equat ? # parallel to

scattering vector

                                      # in transmission

_pd_spec_size_thick ? # parallel to

scattering vector

                                      # in reflection

_pd_spec_mounting # This field should be

used to give details of the

                                      # container.

; ? ; _pd_spec_mount_mode ? # options are 'reflection'

or 'transmission'

_pd_spec_shape ? # options are 'cylinder'

'flat_sheet' or 'irregular'

_pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions

_pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ?

_exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ?

_exptl_special_details ; ? ;

_pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used

to calibrate the instrument

; ? ;

_diffrn_ambient_temperature ? _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type 'X-ray' _diffrn_source_target ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont',

'tof', 'fixed' or

                          # 'disp' (= dispersive)

_pd_meas_special_details ; ? ;

_pd_meas_number_of_points 4410 _pd_meas_2theta_range_min 10.12231 _pd_meas_2theta_range_max 100.00002 _pd_meas_2theta_range_inc 0.020391

_refine_special_details ; ? ;

_pd_proc_ls_special_details ; ? ;

_pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ;

_pd_proc_ls_prof_R_factor 10.1703 _pd_proc_ls_prof_wR_factor 13.7360 _pd_proc_ls_prof_wR_expected 12.2391

_pd_proc_ls_prof_cR_factor 26.3022 _pd_proc_ls_prof_cwR_factor 24.4074 _pd_proc_ls_prof_cwR_expected 21.7474

_pd_proc_ls_prof_chi2 1.2596 _pd_proc_ls_prof_echi2 1.2367

_refine_ls_R_I_factor 5.1999 _refine_ls_number_reflns 90 _refine_ls_number_parameters 16 _refine_ls_number_restraints 0

_pd_proc_2theta_range_min 10.1860 _pd_proc_2theta_range_max 100.0637 _pd_proc_2theta_range_inc 0.020391 _pd_proc_wavelength 1.540560

_pd_block_diffractogram_id ? # The id used for the block containing

the powder pattern profile (section 11)

_pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ?

_computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ?

loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Nd 0.00000 0.00000 0.25000 -0.0037 1.00000 Uiso Nd+3
Al 0.00000 0.00000 0.00000 -0.0037 1.00000 Uiso Al+3
O 0.5449(16) 0.00000 0.25000 -0.0037 1.00000 Uiso O-2

_geom_special_details ?

loop_ _geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

`

Thanks

oregu93 commented 1 year ago

You may try to change the central ion's _atom_site_type_symbol (not _atom_site_label which is name like Nd or Nd1 etc.) in cif-file in the following way: instead of Nd+3 write Nd3+. Do it for other ions as well (O-2 rewrite in O2- and Al+3 rewrite in Al3+) and save changes. The run should be correct now.

This hint works for standard cif-files downloaded from COD (e.g. $\mathrm{NdAlO_3}$: http://www.crystallography.net/cod/1521178.html)

asche1 commented 1 year ago

Thanks for pointing this out. The notation in your .cif file was different than most. I have adjusted the importCIF function to properly handle it. Please update to version 2.3.8, and retry.

shishirkrpandey commented 1 year ago

Thank you @oregu93 and @asche1 Now it works for the above mentioned cif. However, just out of curiosity, I tried it on another system and there is again some error. Would you mind looking at it ? The error and the cif are below. Here, the central ion is Co+2.

d8270f98fd4a30fc72ab512e6accab0

` data_a _audit_block_doi 10.25505/fiz.icsd.cc215mf9 _database_code_depnum_ccdcarchive 'CCDC 1882240' loop _citation_id _citation_doi _citationyear 1 10.1021/acs.cgd.8b01770 2019 loop _audit_author_name _audit_author_address 'Guiling Xiao' ;Wuhan National High Magnetic Field Center China ; _audit_update_record
; 2018-12-11 deposited with the CCDC. 2019-07-31 downloaded from the CCDC. ; _audit_creation_date 2018-06-08 _audit_creation_method
; Olex2 1.2 (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _chemical_name_common ? _chemical_name_systematic Na2Co2TeO6 _chemical_formula_moiety '0.5(Co4 Na4 O12 Te2)' _chemical_formula_sum 'Co2 Na2 O6 Te' _chemical_formula_weight 387.44 _chemical_absolute_configuration ad _chemical_meltingpoint ? loop _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5310 1.6750 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system hexagonal _space_group_IT_number 182 _space_group_name_H-M_alt 'P 63 2 2' _space_group_nameHall 'P 6c 2c' loop _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 'x-y, x, z+1/2' 3 '-y, x-y, z' 4 '-x, -y, z+1/2' 5 '-x+y, -x, z' 6 'y, -x+y, z+1/2' 7 '-y, -x, -z+1/2' 8 'x-y, -y, -z' 9 'x, x-y, -z+1/2' 10 'y, x, -z' 11 '-x+y, y, -z+1/2' 12 '-x, -x+y, -z'

_cell_length_a 4.8492(2) _cell_length_b 4.8492(2) _cell_length_c 11.9372(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 270.95(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 360 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 31.3610 _cell_measurement_theta_min 3.6200 _exptl_absorpt_coefficient_mu 11.520 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour pink _exptl_crystal_density_diffrn 4.749 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description sheet _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_special_details
; ? ; _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_unetI/netI 0.0261 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 543 _diffrn_reflns_theta_full 26.34 _diffrn_reflns_theta_max 26.34 _diffrn_reflns_theta_min 3.62 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standardsdecay% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 185 _reflns_number_total 196 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _refine_diff_density_max 3.836 _refine_diff_density_min -1.152 _refine_diff_density_rms 0.385 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 10(10) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_matrix_type full _refine_ls_number_parameters 21 _refine_ls_number_reflns 196 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0445 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.3739P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1226 _refine_ls_wR_factor_ref 0.1261 _refine_special_details
; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _olex2_refinement_description
;

  1. Others Fixed Sof: Na1(0.3333) ; _atom_sites_solution_primary direct _atom_sites_solutionsecondary difmap loop _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_site_symmetry_order _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Te1 Te -0.3333 -0.6667 -0.2500 0.0080(6) Uani 1 d . . 6 S T P Co2 Co 0.0000 0.0000 -0.2500 0.0058(8) Uani 1 d . . 6 S T P Co3 Co -0.6667 -0.3333 -0.2500 0.0100(9) Uani 1 d . . 6 S T P O1 O -0.0247(11) -0.3592(10) -0.3442(4) 0.0123(11) Uani 1 d . . 1 . . . Na1 Na -0.320(2) -0.320(2) -0.5000 0.088(5) Uani 0.67 d . . 2 S T P

loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.0052(7) 0.0052(7) 0.0136(9) 0.000 0.000 0.0026(3) Co2 0.0035(11) 0.0035(11) 0.0105(14) 0.000 0.000 0.0017(5) Co3 0.0047(11) 0.0047(11) 0.0204(17) 0.000 0.000 0.0024(6) O1 0.006(2) 0.006(2) 0.022(3) 0.0041(19) 0.005(2) 0.0008(19) Na1 0.095(7) 0.095(7) 0.042(6) 0.004(4) -0.004(4) 0.023(7)

_geom_specialdetails
; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te1 Co2 3.04315(11) 1_545 ? Te1 Co2 3.04316(12) . ? Te1 Co2 3.04316(11) 1_445 ? Te1 Co3 3.04316(11) . ? Te1 Co3 3.04316(12) 1_545 ? Te1 Co3 3.04316(12) 1_655 ? Te1 O1 1.940(5) 7_444 ? Te1 O1 1.940(5) 3_445 ? Te1 O1 1.940(5) . ? Te1 O1 1.940(5) 11_554 ? Te1 O1 1.940(5) 9_544 ? Te1 O1 1.940(5) 5_545 ? Co2 Te1 3.04315(11) 1_665 ? Co2 Te1 3.04316(11) 1_565 ? Co2 O1 2.117(5) 11_554 ? Co2 O1 2.117(5) . ? Co2 O1 2.117(5) 7_554 ? Co2 O1 2.117(5) 5 ? Co2 O1 2.117(5) 3 ? Co2 O1 2.117(5) 9_554 ? Co3 Te1 3.04316(11) 1_455 ? Co3 Te1 3.04316(12) 1_565 ? Co3 O1 2.109(5) 3_445 ? Co3 O1 2.109(5) 1_455 ? Co3 O1 2.109(5) 7_454 ? Co3 O1 2.109(5) 5 ? Co3 O1 2.109(5) 9_444 ? Co3 O1 2.109(5) 11_554 ? O1 Co3 2.109(5) 1_655 ?

loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Co2 Te1 Co2 120.0 1_545 . ? Co2 Te1 Co2 120.0 1_445 . ? Co2 Te1 Co2 120.0 1_545 1_445 ? Co2 Te1 Co3 60.0 1_445 . ? Co2 Te1 Co3 180.0 1_545 . ? Co2 Te1 Co3 60.0 . . ? Co3 Te1 Co2 60.0 1_655 1_545 ? Co3 Te1 Co2 60.0 1_545 1_545 ? Co3 Te1 Co2 180.0 1_545 . ? Co3 Te1 Co2 180.0 1_655 1_445 ? Co3 Te1 Co2 60.0 1_655 . ? Co3 Te1 Co2 60.0 1_545 1_445 ? Co3 Te1 Co3 120.0 1_655 1_545 ? Co3 Te1 Co3 120.0 1_545 . ? Co3 Te1 Co3 120.0 1_655 . ? O1 Te1 Co2 89.85(13) 11_554 1_445 ? O1 Te1 Co2 89.85(13) 3_445 . ? O1 Te1 Co2 43.64(14) 5_545 1_545 ? O1 Te1 Co2 43.64(14) 3_445 1_445 ? O1 Te1 Co2 89.85(13) . 1_545 ? O1 Te1 Co2 136.58(15) . 1_445 ? O1 Te1 Co2 136.58(15) 9_544 1_445 ? O1 Te1 Co2 136.58(15) 11_554 1_545 ? O1 Te1 Co2 89.85(13) 9_544 . ? O1 Te1 Co2 43.64(14) 9_544 1_545 ? O1 Te1 Co2 136.58(15) 5_545 . ? O1 Te1 Co2 89.85(13) 7_444 1_545 ? O1 Te1 Co2 43.64(14) . . ? O1 Te1 Co2 89.85(13) 5_545 1_445 ? O1 Te1 Co2 136.58(15) 7_444 . ? O1 Te1 Co2 43.64(14) 7_444 1_445 ? O1 Te1 Co2 43.64(14) 11_554 . ? O1 Te1 Co2 136.58(15) 3_445 1_545 ? O1 Te1 Co3 43.42(15) 9_544 1_655 ? O1 Te1 Co3 43.42(15) 3_445 . ? O1 Te1 Co3 136.36(14) 5_545 . ? O1 Te1 Co3 90.15(13) 5_545 1_655 ? O1 Te1 Co3 90.15(13) 3_445 1_545 ? O1 Te1 Co3 43.42(15) . 1_655 ? O1 Te1 Co3 90.15(13) 7_444 . ? O1 Te1 Co3 136.36(14) 7_444 1_655 ? O1 Te1 Co3 136.36(14) 11_554 1_545 ? O1 Te1 Co3 90.15(13) 11_554 1_655 ? O1 Te1 Co3 136.36(14) 9_544 . ? O1 Te1 Co3 136.36(14) 3_445 1_655 ? O1 Te1 Co3 90.15(13) . . ? O1 Te1 Co3 90.15(13) 9_544 1_545 ? O1 Te1 Co3 43.42(15) 11_554 . ? O1 Te1 Co3 136.36(14) . 1_545 ? O1 Te1 Co3 43.42(15) 7_444 1_545 ? O1 Te1 Co3 43.42(15) 5_545 1_545 ? O1 Te1 O1 92.9(2) . 3_445 ? O1 Te1 O1 92.9(2) 5_545 3_445 ? O1 Te1 O1 92.9(2) 9_544 7_444 ? O1 Te1 O1 87.3(3) 7_444 3_445 ? O1 Te1 O1 86.8(3) 9_544 . ? O1 Te1 O1 86.8(3) 11_554 3_445 ? O1 Te1 O1 179.7(3) . 7_444 ? O1 Te1 O1 92.9(2) 9_544 11_554 ? O1 Te1 O1 87.3(3) 9_544 5_545 ? O1 Te1 O1 179.7(3) 5_545 11_554 ? O1 Te1 O1 92.9(2) 5_545 . ? O1 Te1 O1 87.3(3) . 11_554 ? O1 Te1 O1 86.8(3) 5_545 7_444 ? O1 Te1 O1 92.9(2) 7_444 11_554 ? O1 Te1 O1 179.7(3) 9_544 3_445 ? Te1 Co2 Te1 120.0 1_665 . ? Te1 Co2 Te1 120.0 1_565 1_665 ? Te1 Co2 Te1 120.0 1_565 . ? O1 Co2 Te1 39.23(13) 11_554 . ? O1 Co2 Te1 136.17(14) 3 . ? O1 Co2 Te1 93.05(14) 7_554 . ? O1 Co2 Te1 136.17(14) 7_554 1_565 ? O1 Co2 Te1 39.23(13) 3 1_665 ? O1 Co2 Te1 136.17(14) . 1_565 ? O1 Co2 Te1 136.17(14) 9_554 . ? O1 Co2 Te1 39.23(13) 9_554 1_565 ? O1 Co2 Te1 136.17(14) 5 1_665 ? O1 Co2 Te1 93.05(14) 3 1_565 ? O1 Co2 Te1 136.17(14) 11_554 1_665 ? O1 Co2 Te1 93.05(14) 11_554 1_565 ? O1 Co2 Te1 39.23(13) . . ? O1 Co2 Te1 39.23(13) 7_554 1_665 ? O1 Co2 Te1 93.05(14) 5 . ? O1 Co2 Te1 93.05(14) . 1_665 ? O1 Co2 Te1 93.05(14) 9_554 1_665 ? O1 Co2 Te1 39.23(13) 5 1_565 ? O1 Co2 O1 78.5(3) . 11_554 ? O1 Co2 O1 173.9(3) . 9_554 ? O1 Co2 O1 78.5(3) 7_554 3 ? O1 Co2 O1 97.07(17) 9_554 11_554 ? O1 Co2 O1 97.07(17) 5 3 ? O1 Co2 O1 87.7(3) 5 11_554 ? O1 Co2 O1 97.07(17) . 3 ? O1 Co2 O1 173.9(3) 3 11_554 ? O1 Co2 O1 173.9(3) 7_554 5 ? O1 Co2 O1 78.5(3) 9_554 5 ? O1 Co2 O1 87.7(3) 7_554 . ? O1 Co2 O1 97.07(17) 7_554 9_554 ? O1 Co2 O1 87.7(3) 9_554 3 ? O1 Co2 O1 97.07(17) 7_554 11_554 ? O1 Co2 O1 97.07(17) . 5 ? Te1 Co3 Te1 120.0 1_565 1_455 ? Te1 Co3 Te1 120.0 1_455 . ? Te1 Co3 Te1 120.0 1_565 . ? O1 Co3 Te1 39.21(13) 7_454 1_565 ? O1 Co3 Te1 93.20(12) 5 . ? O1 Co3 Te1 93.20(12) 1_455 1_565 ? O1 Co3 Te1 135.97(13) 3_445 1_565 ? O1 Co3 Te1 39.21(13) 11_554 . ? O1 Co3 Te1 93.20(12) 3_445 1_455 ? O1 Co3 Te1 39.21(13) 5 1_565 ? O1 Co3 Te1 135.97(13) 7_454 . ? O1 Co3 Te1 135.97(13) 9_444 1_565 ? O1 Co3 Te1 135.97(13) 1_455 . ? O1 Co3 Te1 39.21(13) 1_455 1_455 ? O1 Co3 Te1 93.20(12) 9_444 . ? O1 Co3 Te1 135.97(13) 5 1_455 ? O1 Co3 Te1 39.21(13) 3_445 . ? O1 Co3 Te1 39.21(13) 9_444 1_455 ? O1 Co3 Te1 93.20(12) 7_454 1_455 ? O1 Co3 Te1 135.97(13) 11_554 1_455 ? O1 Co3 Te1 93.20(12) 11_554 1_565 ? O1 Co3 O1 173.6(2) 5 9_444 ? O1 Co3 O1 78.4(3) 1_455 9_444 ? O1 Co3 O1 96.92(17) 1_455 5 ? O1 Co3 O1 96.92(17) 7_454 11_554 ? O1 Co3 O1 88.1(3) 7_454 1_455 ? O1 Co3 O1 173.6(2) 1_455 11_554 ? O1 Co3 O1 96.92(17) 5 3_445 ? O1 Co3 O1 88.1(3) 5 11_554 ? O1 Co3 O1 78.4(3) 11_554 3_445 ? O1 Co3 O1 96.92(17) 9_444 11_554 ? O1 Co3 O1 78.4(3) 7_454 5 ? O1 Co3 O1 173.6(2) 7_454 3_445 ? O1 Co3 O1 96.92(17) 7_454 9_444 ? O1 Co3 O1 96.92(17) 1_455 3_445 ? O1 Co3 O1 88.1(3) 9_444 3_445 ? Te1 O1 Co2 97.1(2) . . ? Te1 O1 Co3 97.4(2) . 1_655 ? Co3 O1 Co2 92.1(2) 1_655 . ?

loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Te1 Co2 O1 Te1 136.58(16) 1_665 . . . ? Te1 Co2 O1 Te1 -82.3(2) 1_565 . . . ? Te1 Co2 O1 Co3 180.0 1_565 . . 1_655 ? Te1 Co2 O1 Co3 -97.7(2) . . . 1_655 ? Te1 Co2 O1 Co3 38.88(14) 1_665 . . 1_655 ? Co2 Te1 Co2 Te1 180.0 1_445 . . 1_665 ? Co2 Te1 Co2 Te1 0.0 1_545 . . 1_665 ? Co2 Te1 Co2 Te1 0.0 1_445 . . 1_565 ? Co2 Te1 Co2 Te1 180.0 1_545 . . 1_565 ? Co2 Te1 Co2 O1 -133.64(18) 1_445 . . 3 ? Co2 Te1 Co2 O1 46.36(18) 1_445 . . 9_554 ? Co2 Te1 Co2 O1 -127.6(2) 1_445 . . . ? Co2 Te1 Co2 O1 -127.6(2) 1_545 . . 11_554 ? Co2 Te1 Co2 O1 -30.13(13) 1_445 . . 5 ? Co2 Te1 Co2 O1 52.4(2) 1_445 . . 11_554 ? Co2 Te1 Co2 O1 46.36(18) 1_545 . . 3 ? Co2 Te1 Co2 O1 -30.13(13) 1_545 . . 7_554 ? Co2 Te1 Co2 O1 149.87(13) 1_545 . . 5 ? Co2 Te1 Co2 O1 149.87(13) 1_445 . . 7_554 ? Co2 Te1 Co2 O1 52.4(2) 1_545 . . . ? Co2 Te1 Co2 O1 -133.64(18) 1_545 . . 9_554 ? Co2 Te1 Co3 Te1 180.0 . . . 1_455 ? Co2 Te1 Co3 Te1 0.0 1_545 . . 1_455 ? Co2 Te1 Co3 Te1 180.0 1_445 . . 1_565 ? Co2 Te1 Co3 Te1 0.0 . . . 1_565 ? Co2 Te1 Co3 Te1 180.0 1_545 . . 1_565 ? Co2 Te1 Co3 Te1 0.0 1_445 . . 1_455 ? Co2 Te1 Co3 O1 30.25(13) 1_445 . . 9_444 ? Co2 Te1 Co3 O1 -150(100) 1_545 . . 5 ? Co2 Te1 Co3 O1 -52.7(2) 1_445 . . 3_445 ? Co2 Te1 Co3 O1 134(100) 1_545 . . 7_454 ? Co2 Te1 Co3 O1 30.25(13) . . . 5 ? Co2 Te1 Co3 O1 127(100) 1_545 . . 11_554 ? Co2 Te1 Co3 O1 127.3(2) . . . 3_445 ? Co2 Te1 Co3 O1 133.64(19) 1_445 . . 7_454 ? Co2 Te1 Co3 O1 -149.75(13) 1_445 . . 5 ? Co2 Te1 Co3 O1 133.64(19) . . . 1_455 ? Co2 Te1 Co3 O1 30(100) 1_545 . . 9_444 ? Co2 Te1 Co3 O1 -53(100) 1_545 . . 3_445 ? Co2 Te1 Co3 O1 -149.75(13) . . . 9_444 ? Co2 Te1 Co3 O1 127.3(2) 1_445 . . 11_554 ? Co2 Te1 Co3 O1 -46(100) 1_545 . . 1_455 ? Co2 Te1 Co3 O1 -52.7(2) . . . 11_554 ? Co2 Te1 Co3 O1 -46.36(19) 1_445 . . 1_455 ? Co2 Te1 Co3 O1 -46.36(19) . . . 7_454 ? Co2 Te1 O1 Co2 86.9(2) 1_445 . . . ? Co2 Te1 O1 Co2 -136.66(16) 1_545 . . . ? Co2 Te1 O1 Co3 93.1(2) . . . 1_655 ? Co2 Te1 O1 Co3 -43.56(15) 1_545 . . 1_655 ? Co2 Te1 O1 Co3 180.0 1_445 . . 1_655 ? Co3 Te1 Co2 Te1 180.0 . . . 1_665 ? Co3 Te1 Co2 Te1 180.0 1_655 . . 1_565 ? Co3 Te1 Co2 Te1 0.0 1_655 . . 1_665 ? Co3 Te1 Co2 Te1 0.0 . . . 1_565 ? Co3 Te1 Co2 Te1 180.0 1_545 . . 1_665 ? Co3 Te1 Co2 Te1 0.0 1_545 . . 1_565 ? Co3 Te1 Co2 O1 -127.6(2) 1_545 . . . ? Co3 Te1 Co2 O1 -133.64(18) . . . 3 ? Co3 Te1 Co2 O1 149.87(13) 1_545 . . 7_554 ? Co3 Te1 Co2 O1 52.4(2) 1_545 . . 11_554 ? Co3 Te1 Co2 O1 -127.6(2) 1_655 . . 11_554 ? Co3 Te1 Co2 O1 -133.64(18) 1_655 . . 9_554 ? Co3 Te1 Co2 O1 149.87(13) 1_655 . . 5 ? Co3 Te1 Co2 O1 46.36(18) 1_545 . . 9_554 ? Co3 Te1 Co2 O1 52.4(2) 1_655 . . . ? Co3 Te1 Co2 O1 52.4(2) . . . 11_554 ? Co3 Te1 Co2 O1 -133.64(18) 1_545 . . 3 ? Co3 Te1 Co2 O1 -30.13(13) . . . 5 ? Co3 Te1 Co2 O1 46.36(18) . . . 9_554 ? Co3 Te1 Co2 O1 -30.13(13) 1_545 . . 5 ? Co3 Te1 Co2 O1 -127.6(2) . . . . ? Co3 Te1 Co2 O1 -30.13(13) 1_655 . . 7_554 ? Co3 Te1 Co2 O1 149.87(13) . . . 7_554 ? Co3 Te1 Co2 O1 46.36(18) 1_655 . . 3 ? Co3 Te1 Co3 Te1 180.0 1_655 . . 1_455 ? Co3 Te1 Co3 Te1 180.0 1_545 . . 1_565 ? Co3 Te1 Co3 Te1 0.0 1_545 . . 1_455 ? Co3 Te1 Co3 Te1 0.0 1_655 . . 1_565 ? Co3 Te1 Co3 O1 30.25(13) 1_655 . . 5 ? Co3 Te1 Co3 O1 -46.36(19) 1_545 . . 1_455 ? Co3 Te1 Co3 O1 127.3(2) 1_545 . . 11_554 ? Co3 Te1 Co3 O1 -46.36(19) 1_655 . . 7_454 ? Co3 Te1 Co3 O1 -52.7(2) 1_655 . . 11_554 ? Co3 Te1 Co3 O1 -149.75(13) 1_545 . . 5 ? Co3 Te1 Co3 O1 133.64(19) 1_545 . . 7_454 ? Co3 Te1 Co3 O1 -149.75(13) 1_655 . . 9_444 ? Co3 Te1 Co3 O1 127.3(2) 1_655 . . 3_445 ? Co3 Te1 Co3 O1 30.25(13) 1_545 . . 9_444 ? Co3 Te1 Co3 O1 -52.7(2) 1_545 . . 3_445 ? Co3 Te1 Co3 O1 133.64(19) 1_655 . . 1_455 ? Co3 Te1 O1 Co2 180.0 1_545 . . . ? Co3 Te1 O1 Co2 -93.1(2) 1_655 . . . ? Co3 Te1 O1 Co2 43.34(16) . . . . ? Co3 Te1 O1 Co3 136.44(15) . . . 1_655 ? Co3 Te1 O1 Co3 -86.9(2) 1_545 . . 1_655 ? O1 Te1 Co2 Te1 127.6(2) . . . 1_565 ? O1 Te1 Co2 Te1 -146.84(15) 9_544 . . 1_565 ? O1 Te1 Co2 Te1 127.3(2) 7_444 . . 1_665 ? O1 Te1 Co2 Te1 127.6(2) 11_554 . . 1_665 ? O1 Te1 Co2 Te1 33.16(15) 9_544 . . 1_665 ? O1 Te1 Co2 Te1 127.3(2) 5_545 . . 1_565 ? O1 Te1 Co2 Te1 -146.84(15) 3_445 . . 1_665 ? O1 Te1 Co2 Te1 -52.7(2) 7_444 . . 1_565 ? O1 Te1 Co2 Te1 -52.7(2) 5_545 . . 1_665 ? O1 Te1 Co2 Te1 33.16(15) 3_445 . . 1_565 ? O1 Te1 Co2 Te1 -52.4(2) . . . 1_665 ? O1 Te1 Co2 Te1 -52.4(2) 11_554 . . 1_565 ? O1 Te1 Co2 O1 97.1(3) 7_444 . . 7_554 ? O1 Te1 Co2 O1 -176.97(12) 3_445 . . 7_554 ? O1 Te1 Co2 O1 -6.4(2) 5_545 . . 3 ? O1 Te1 Co2 O1 -100.5(3) 9_544 . . 9_554 ? O1 Te1 Co2 O1 -176.97(12) 9_544 . . 5 ? O1 Te1 Co2 O1 173.6(2) 5_545 . . 9_554 ? O1 Te1 Co2 O1 173.6(2) 7_444 . . 3 ? O1 Te1 Co2 O1 173.9(3) . . . 9_554 ? O1 Te1 Co2 O1 -100.5(3) 3_445 . . 3 ? O1 Te1 Co2 O1 -6.4(2) 7_444 . . 9_554 ? O1 Te1 Co2 O1 97.5(3) . . . 5 ? O1 Te1 Co2 O1 -94.4(3) 9_544 . . 11_554 ? O1 Te1 Co2 O1 -82.5(3) 11_554 . . 5 ? O1 Te1 Co2 O1 179.7(3) 5_545 . . 11_554 ? O1 Te1 Co2 O1 -94.4(3) 3_445 . . . ? O1 Te1 Co2 O1 180.0 . . . 11_554 ? O1 Te1 Co2 O1 -82.5(3) . . . 7_554 ? O1 Te1 Co2 O1 -0.3(3) 7_444 . . 11_554 ? O1 Te1 Co2 O1 180.0 11_554 . . . ? O1 Te1 Co2 O1 85.6(3) 3_445 . . 11_554 ? O1 Te1 Co2 O1 97.1(3) 5_545 . . 5 ? O1 Te1 Co2 O1 -6.1(3) 11_554 . . 9_554 ? O1 Te1 Co2 O1 79.5(3) 9_544 . . 3 ? O1 Te1 Co2 O1 79.5(3) 3_445 . . 9_554 ? O1 Te1 Co2 O1 -82.9(3) 7_444 . . 5 ? O1 Te1 Co2 O1 97.5(3) 11_554 . . 7_554 ? O1 Te1 Co2 O1 -6.1(3) . . . 3 ? O1 Te1 Co2 O1 85.6(3) 9_544 . . . ? O1 Te1 Co2 O1 3.03(12) 3_445 . . 5 ? O1 Te1 Co2 O1 -0.3(3) 5_545 . . . ? O1 Te1 Co2 O1 173.9(3) 11_554 . . 3 ? O1 Te1 Co2 O1 3.03(12) 9_544 . . 7_554 ? O1 Te1 Co2 O1 -82.9(3) 5_545 . . 7_554 ? O1 Te1 Co2 O1 179.7(3) 7_444 . . . ? O1 Te1 Co3 Te1 52.4(2) 9_544 . . 1_565 ? O1 Te1 Co3 Te1 -33.16(15) 7_444 . . 1_455 ? O1 Te1 Co3 Te1 -127.6(2) 9_544 . . 1_455 ? O1 Te1 Co3 Te1 -127.6(2) 5_545 . . 1_565 ? O1 Te1 Co3 Te1 52.7(2) 3_445 . . 1_455 ? O1 Te1 Co3 Te1 -33.16(15) . . . 1_565 ? O1 Te1 Co3 Te1 52.4(2) 5_545 . . 1_455 ? O1 Te1 Co3 Te1 146.84(15) 7_444 . . 1_565 ? O1 Te1 Co3 Te1 -127.3(2) 11_554 . . 1_455 ? O1 Te1 Co3 Te1 52.7(2) 11_554 . . 1_565 ? O1 Te1 Co3 Te1 -127.3(2) 3_445 . . 1_565 ? O1 Te1 Co3 Te1 146.84(15) . . . 1_455 ? O1 Te1 Co3 O1 180.000(2) 11_554 . . 3_445 ? O1 Te1 Co3 O1 -85.9(3) 7_444 . . 3_445 ? O1 Te1 Co3 O1 180.000(1) 3_445 . . 11_554 ? O1 Te1 Co3 O1 -173.6(2) 3_445 . . 7_454 ? O1 Te1 Co3 O1 -173.6(2) 11_554 . . 1_455 ? O1 Te1 Co3 O1 -2.90(13) 7_444 . . 9_444 ? O1 Te1 Co3 O1 177.10(13) . . . 9_444 ? O1 Te1 Co3 O1 -97.0(3) 3_445 . . 5 ? O1 Te1 Co3 O1 100.5(3) . . . 1_455 ? O1 Te1 Co3 O1 82.7(3) 9_544 . . 5 ? O1 Te1 Co3 O1 94.1(3) 7_444 . . 11_554 ? O1 Te1 Co3 O1 -97.3(3) 5_545 . . 5 ? O1 Te1 Co3 O1 179.7(3) 9_544 . . 3_445 ? O1 Te1 Co3 O1 -2.90(13) . . . 5 ? O1 Te1 Co3 O1 6.1(3) 9_544 . . 7_454 ? O1 Te1 Co3 O1 177.10(13) 7_444 . . 5 ? O1 Te1 Co3 O1 6.1(3) 5_545 . . 1_455 ? O1 Te1 Co3 O1 -97.0(3) 11_554 . . 9_444 ? O1 Te1 Co3 O1 -79.5(3) 7_444 . . 1_455 ? O1 Te1 Co3 O1 100.5(3) 7_444 . . 7_454 ? O1 Te1 Co3 O1 -85.9(3) . . . 11_554 ? O1 Te1 Co3 O1 -79.5(3) . . . 7_454 ? O1 Te1 Co3 O1 6.4(2) 3_445 . . 1_455 ? O1 Te1 Co3 O1 83.0(3) 3_445 . . 9_444 ? O1 Te1 Co3 O1 83.0(3) 11_554 . . 5 ? O1 Te1 Co3 O1 -0.3(3) 5_545 . . 3_445 ? O1 Te1 Co3 O1 82.7(3) 5_545 . . 9_444 ? O1 Te1 Co3 O1 94.1(3) . . . 3_445 ? O1 Te1 Co3 O1 6.4(2) 11_554 . . 7_454 ? O1 Te1 Co3 O1 -0.3(3) 9_544 . . 11_554 ? O1 Te1 Co3 O1 -173.9(3) 5_545 . . 7_454 ? O1 Te1 Co3 O1 179.7(3) 5_545 . . 11_554 ? O1 Te1 Co3 O1 -173.9(3) 9_544 . . 1_455 ? O1 Te1 Co3 O1 -97.3(3) 9_544 . . 9_444 ? O1 Te1 O1 Co2 -136.66(9) 7_444 . . . ? O1 Te1 O1 Co2 -93.1(2) 9_544 . . . ? O1 Te1 O1 Co2 179.79(18) 5_545 . . . ? O1 Te1 O1 Co2 86.7(3) 3_445 . . . ? O1 Te1 O1 Co2 0.0 11_554 . . . ? O1 Te1 O1 Co3 0.0 9_544 . . 1_655 ? O1 Te1 O1 Co3 -87.1(3) 5_545 . . 1_655 ? O1 Te1 O1 Co3 -43.56(14) 7_444 . . 1_655 ? O1 Te1 O1 Co3 93.1(2) 11_554 . . 1_655 ? O1 Te1 O1 Co3 179.79(18) 3_445 . . 1_655 ? O1 Co2 O1 Te1 97.7(2) 7_554 . . . ? O1 Co2 O1 Te1 -86.1(3) 5 . . . ? O1 Co2 O1 Te1 175.8(2) 3 . . . ? O1 Co2 O1 Te1 -43.42(17) 9_554 . . . ? O1 Co2 O1 Te1 0.0 11_554 . . . ? O1 Co2 O1 Co3 78.1(3) 3 . . 1_655 ? O1 Co2 O1 Co3 176.15(17) 5 . . 1_655 ? O1 Co2 O1 Co3 -141.12(14) 9_554 . . 1_655 ? O1 Co2 O1 Co3 -97.7(2) 11_554 . . 1_655 ? O1 Co2 O1 Co3 0.0 7_554 . . 1_655 ?

loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 2 3656.99 38.87 0 0 3 5.92 1.78 0 0 4 2332.05 33.51 0 0 5 0.37 0.56 0 0 6 562 17.25 0 0 7 0.01 0.44 0 0 8 2009.65 34.38 0 0 9 -0.35 0.47 0 0 10 1303.04 29.87 0 0 11 0.24 0.54 0 0 12 1135.79 29.83 0 0 13 1.5 1.2 0 0 14 223.93 14.49 1 0 0 75.09 2.27 0 1 -1 198.94 4.17 -1 1 1 198.83 4.58 -1 0 1 206.26 4.49 -1 1 2 52.27 3.52 -1 0 2 49.17 2.67 0 1 -2 51.94 2.42 1 -1 2 53.83 2.04 0 -1 2 53.17 2.52 0 -1 3 115.95 4.33 1 -1 3 111.66 5.19 -1 0 3 104.52 4.69 -1 1 3 110.78 6.91 -1 1 4 16.82 3.01 -1 0 4 19.36 2.47 1 -1 4 16.51 2.86 0 -1 4 23.82 2.35 -1 1 5 69.84 6.71 -1 0 5 65.95 5.58 1 -1 5 73.33 5.94 0 -1 5 76.14 5.02 0 -1 6 26.27 3.56 -1 0 6 19.41 3.77 -1 1 6 25.49 4.17 1 -1 6 25.93 3.39 -1 1 7 97.63 8.26 0 -1 7 98.7 8.45 1 -1 7 90.54 6.57 -1 0 7 73.04 8.54 -1 1 8 16.32 3.33 -1 0 8 11.59 3.45 1 -1 8 13.48 2.66 0 -1 8 8.61 2.98 0 -1 9 53.83 8.02 1 -1 9 67.92 6.13 -1 0 9 58.74 7.24 -1 1 9 65.55 6.9 0 -1 10 19.19 4.35 1 -1 10 18.09 3.23 -1 0 10 18.1 4.1 -1 1 10 21.16 4.06 0 -1 11 91.05 9.37 1 -1 11 94.22 7.86 -1 1 11 92.97 8.6 -1 0 11 95.87 9.36 1 -1 12 7.21 2.08 -1 1 12 8.2 2.73 0 -1 12 6.58 2.46 -1 0 12 10.82 2.98 -1 1 13 33.32 5.54 1 -1 13 29.28 4.94 0 -1 13 30.71 5.5 -1 0 13 33.87 5.69 -1 0 14 4.29 2.13 1 -1 14 6.09 2.02 0 -1 14 5.3 2.07 -1 0 15 34.49 6.05 0 -1 15 34.44 5.79 -1 0 16 1.67 1.46 1 1 0 2015.35 17.28 -2 1 0 1729.2 14.99 1 1 -1 34.19 2.39 -1 2 -1 35.12 2.03 -2 1 1 33.49 3.15 -2 1 2 2440.95 35.61 -1 2 -2 2394.17 16.68 -1 -1 3 485.19 10.31 1 -2 3 483.29 8.15 1 -2 4 2820.33 22.46 -2 1 4 2812.48 50.82 -2 1 5 7.74 2.9 1 -2 5 6.28 1.39 -1 -1 5 5.78 1.63 1 -2 6 2458.38 29.37 -2 1 6 2472.61 44.35 -1 -1 6 2459.15 31.72 -1 -1 7 21.64 3.46 1 -2 7 21.82 3.32 -2 1 7 21.5 4.02 -2 1 8 1084.38 28.5 1 -2 8 1070.14 28.8 -1 -1 8 1101.56 27.66 1 -2 9 54.41 7.64 -2 1 9 65.09 7.13 -1 -1 9 69.83 8.36 1 -2 10 652.87 25.5 -2 1 10 633.19 22.77 1 -2 11 7.66 2.41 -2 1 11 8.83 2.65 -1 -1 11 4.62 3.09 1 -2 12 434.95 19.11 -2 1 12 442.94 19.88 -1 -1 12 436.26 25.19 1 -2 13 8.1 2.57 -2 1 13 5.56 2.36 -1 -1 13 4.4 2.59 -1 -1 14 368.9 21.42 1 -2 14 362.64 18.01 -2 1 14 387.82 19.86 -2 1 15 4.44 2.38 -1 -1 15 3.49 1.76 -1 -1 16 281.25 18.62 -2 1 16 291.04 18.86 2 0 0 30.95 2.14 0 2 -1 72.59 3.66 2 0 1 74.11 3.16 -2 0 1 72.5 3.58 0 2 -2 20.05 1.95 2 -2 2 16.25 0.92 -2 0 2 21.73 2.14 0 2 -3 104.23 4.52 2 -2 3 112.54 3.53 -2 0 3 108.38 5.3 -2 0 4 45.3 3.77 2 -2 4 38.37 3.29 -2 2 4 52.28 5.12 0 -2 4 46.17 3.36 2 -2 5 134.64 7.12 -2 2 5 140.67 9.81 -2 0 5 138.26 7.51 0 -2 5 141.18 6.22 2 -2 6 29.08 3.11 0 -2 6 28.79 3.25 -2 2 6 21.86 4.21 -2 0 6 29.52 3.85 0 -2 7 91.72 6.32 -2 2 7 78.31 8.18 2 -2 7 83.21 5.64 -2 0 7 77.28 7.65 0 -2 8 14.37 2.86 2 -2 8 12.72 2.25 -2 0 8 11.87 3.42 -2 2 8 14.32 3.47 2 -2 9 41.79 4.4 -2 2 9 44.55 6.4 -2 0 9 24.24 5.81 0 -2 9 39.12 5.38 0 -2 10 5.44 2.32 2 -2 10 8.1 2.01 -2 0 10 4.14 2.42 -2 2 10 7.96 2.57 -2 2 11 50.17 6.65 -2 0 11 43.21 7.17 2 -2 11 47.1 5.39 0 -2 11 29.38 6.35 0 -2 12 3.36 2.16 -2 0 12 6.78 2.48 2 -2 12 6.5 2.05 -2 0 13 33.46 6.08 0 -2 13 23.76 5.4 -2 0 14 2.76 1.59 0 -2 14 4.25 2.04 -2 0 15 36.12 6.76 0 -2 15 23.97 4.86 -2 0 16 5.86 2.76 2 1 0 27.32 2.51 2 1 1 87.57 4.4 -1 3 -1 92.88 4.53 2 1 -1 92.37 4.81 -3 2 1 82.37 4.6 -3 2 2 37.57 4.11 2 1 -2 39.2 3.24 -1 3 -2 35.67 2.64 -1 3 -3 89.13 4.36 -2 -1 3 93.18 5.4 -3 2 4 20.77 3.95 -2 -1 4 29.19 3.18 1 -3 4 26.8 2.51 -2 -1 5 99.35 6.41 -3 2 5 92.71 8.68 1 -3 5 97.76 5.02 -3 2 6 26.71 4.71 -2 -1 6 29.14 3.74 1 -3 6 28.58 2.94 -3 2 7 79.49 7.98 1 -3 7 78.13 5.33 -2 -1 7 74.12 6.61 -3 2 8 12.4 3.11 -2 -1 8 13.96 3.14 1 -3 8 14.78 2.52 -3 2 9 41.15 5.92 -2 -1 9 43.13 6.16 1 -3 9 40.77 4.85 -3 2 10 11.05 2.93 1 -3 10 7.84 2.52 -2 -1 10 8.52 2.75 1 -3 11 26.23 5.27 -2 -1 11 39.33 7.67 -3 2 11 49.81 6.53 -3 2 12 5.71 2.17 1 -3 12 3.72 2.28 -2 -1 12 2.69 2.21 1 -3 13 16.22 3.83 -2 -1 13 20.66 5.81 -3 2 13 26.25 4.88 -2 -1 14 3.5 1.27 -3 2 14 4.72 2.32 -2 -1 15 26.35 6.43 1 2 0 24.26 2.36 -3 1 0 26.44 2.19 -3 1 1 83.18 4.41 -3 1 -1 79.32 3.41 1 2 -1 81.64 4.42 -3 1 2 35.37 3.36 1 2 -2 41.25 3.35 3 -1 2 40.49 2.05 -2 3 -2 36.3 2.14 -2 3 -3 81.04 3.31 3 -1 3 90.2 3 -3 1 3 82.52 5.79 1 2 -3 84.99 4.9 -1 -2 4 29.16 3.03 2 -3 4 26.51 2.08 -3 1 4 22.28 3.53 -1 -2 5 98.73 5.99 2 -3 5 98.43 4.57 -3 1 6 18.61 4.18 2 -3 6 26.58 2.71 -1 -2 6 28.68 3.39 2 -3 7 72.97 5.47 -1 -2 7 80.01 6.32 2 -3 8 7.78 2.14 -3 1 8 11.36 3.34 -1 -2 8 14.54 2.9 2 -3 9 31.62 5.72 -3 1 9 35.43 5.79 -1 -2 9 42.91 5.5 -3 1 10 10.74 2.93 2 -3 10 7.13 2.46 -1 -2 10 9.04 2.82 -1 -2 11 38.24 6.54 -3 1 11 48.51 6.78 2 -3 11 49.82 6.28 -1 -2 12 2.88 1.7 -3 1 12 5.4 2.3 -3 1 13 29.58 5.58 -1 -2 13 13.41 4.2 -3 1 14 6.39 2.58 -1 -2 14 2.09 1.53 -3 1 15 29.3 5.9 -1 -2 15 23.34 5.14 3 0 0 4397.06 32.74 0 3 0 4140.48 35.05 -3 0 1 3.7 1.42 0 3 -1 0.81 0.71 0 3 -2 1886.25 23.35 3 0 2 1897.3 19.33 -3 0 2 1879.29 24.54 3 0 3 0.56 0.42 -3 0 3 1.4 1.03 0 3 -3 1.01 0.57 0 3 -4 1270.19 19.9 -3 0 4 1271.48 23.24 0 -3 5 0.38 0.45 -3 0 5 0.64 0.58 -3 0 6 563.53 18.35 0 -3 6 528.93 14.1 0 -3 7 -0.31 0.6 -3 0 7 0.78 0.76 0 -3 8 947.72 21.52 -3 0 8 928.95 30.5 -3 0 9 0.55 1 0 -3 9 0.04 0.36 -3 0 10 589.72 31.53 0 -3 10 725.75 22.51 -3 0 11 -0.82 1.24 0 -3 11 0.13 0.28 -3 0 12 575.97 30.43 0 -3 12 483.29 24.1 -3 0 13 -0.57 1.24 0 -3 13 -1.25 1.77 -3 0 14 170.87 15.59 0 -3 14 112.85 13.17 -3 0 15 -0.2 0.78 3 1 0 41.97 3.78 -1 4 0 40.11 3.81 -1 4 -1 122.98 6.38 3 1 -1 125.12 6.64 3 1 1 115.88 6.03 -1 4 -2 29.57 3.02 -3 -1 2 34.24 3.64 3 1 2 32.69 3.14 3 1 3 59.33 4.3 -1 4 -3 59.26 4.35 -3 -1 3 62.91 5.21 -3 -1 4 12.59 2.4 -1 4 -4 10.66 1.85 -4 3 5 32.87 4.66 -3 -1 5 41.93 4.72 1 -4 5 38.52 3.71 -4 3 6 8.15 2.5 -3 -1 6 13.89 2.85 1 -4 6 13.15 2.16 -3 -1 7 53.71 5.93 1 -4 7 49.36 4.59 -3 -1 8 11.29 2.95 1 -4 8 10.47 2.27 -4 3 8 4.29 1.67 -4 3 9 40.02 6.23 -3 -1 9 46.07 6.65 1 -4 9 47.51 5.18 -3 -1 10 13.5 3.89 -4 3 10 15.72 3.88 1 -4 10 14.72 3.16 1 -4 11 51.57 6.88 -3 -1 11 50.06 8.77 -3 -1 12 3.35 2.9 1 -4 12 0.85 1.52 -3 -1 13 8.89 4.14 -3 -1 14 5.06 3.57 -4 2 0 1138.29 26.85 2 2 0 1086.74 17.86 2 2 1 12.34 2.01 -4 2 1 13.42 3.54 -2 4 -1 10.81 1.56 2 2 -1 13.04 2.15 2 2 -2 1305.24 21.24 2 2 2 1286.31 20.4 -2 4 -2 1316.79 16.71 2 2 -3 96.44 6.09 -2 4 -3 88.39 4.56 -4 2 3 98.18 9.96 -2 -2 3 92.39 6.03 -2 4 -4 1536.65 19.72 -4 2 4 1590.22 39.44 -2 -2 4 1538.67 25.61 -4 2 5 1.78 1.64 -2 -2 5 0.44 0.89 2 -4 5 0.94 0.55 2 -4 6 1333.41 20.74 -2 -2 6 1286.27 25.57 -4 2 7 11.46 3.35 2 -4 7 14.58 2.39 -2 -2 7 12.51 2.77 -2 -2 8 700.97 21.47 2 -4 8 715.15 18.93 -4 2 8 716.7 25.76 -4 2 9 21.01 4.33 2 -4 9 16.42 3.28 -2 -2 9 17.31 3.67 -4 2 10 447.11 20.67 -2 -2 10 428.39 19.71 2 -4 10 416.48 20.6 -4 2 11 2.67 1.95 -2 -2 11 0.78 0.81 -4 2 12 293.51 17.27 -2 -2 12 260.98 19.68 -4 2 13 6.17 2.74 -2 -2 13 1.62 0.97 -4 2 14 259.65 16.99 -2 -2 14 168.21 19.56 1 3 0 35.88 3.69 -4 1 0 35.91 3.29 -4 1 1 116.39 6.37 -3 4 -1 102.82 4.11 1 3 1 109.75 6.27 -4 1 -1 108.87 5.19 1 3 -1 98.83 5.77 1 3 -2 30.51 3.35 -3 4 -2 30.1 2.21 -4 1 -2 27.98 2.4 -4 1 2 31.75 3.73 -4 1 3 60.26 5.79 -3 4 -3 59.98 3.25 4 -1 3 55.03 2.97 1 3 -3 56.61 4.63 -1 -3 4 11.41 2.3 1 3 -4 12.67 2.25 -4 1 4 10.83 2.57 -4 1 5 39.13 5.83 -1 -3 5 42.43 4.37 -4 1 6 11.79 3.34 -1 -3 6 13.45 2.53 -4 1 7 36.16 7.06 -1 -3 7 48.69 5.01 -4 1 8 6.11 2.91 -1 -3 8 11.79 2.6 -4 1 9 34.21 7.26 -1 -3 9 44.3 5.41 -4 1 10 12.73 3.88 -1 -3 10 12.58 3.12 -4 1 11 48.59 7.75 -1 -3 11 52.65 6.9 -4 1 12 5.52 2.34 -1 -3 12 0.73 1.1 -4 1 13 23.6 5.22 -1 -3 13 15.82 4.77 -4 1 14 3.74 2.12 -1 -3 14 -1.28 2.77 0 4 0 49.22 4.61 -4 0 0 47.99 4.14 4 0 1 134.75 6.35 0 4 1 137.24 7.85 -4 0 1 130.52 7.22 0 4 -1 126.92 7.23 4 0 2 26.96 2.67 0 4 -2 27.65 3.4 -4 0 2 22.96 3.19 0 4 -3 50.91 4.7 4 0 3 46.97 3.52 -4 0 3 51.47 5.02 4 0 4 5.57 1.13 -4 0 4 8.76 2.23 0 4 -4 5.11 1.49 4 0 5 19.17 2.28 -4 0 5 24.88 4.02 0 -4 5 23.16 3.19 4 0 6 5.58 1.24 -4 0 6 8.72 2.67 0 -4 6 6.37 1.77 0 -4 7 38.54 4.43 -4 0 7 42.44 6.22 -4 0 8 7.93 2.97 0 -4 8 8.68 2.19 -4 0 9 40.11 7.69 0 -4 9 47.38 5.49 -4 0 10 6.72 2.07 0 -4 10 11.61 2.69 -4 0 11 46.56 10.36 0 -4 11 60.39 7.15 -4 0 12 2.9 2.09 0 -4 12 5.02 1.99 -4 0 13 16.44 5.24 -4 0 14 2.96 1.57 4 1 0 960.64 20.48 -1 5 0 943.33 21.27 -4 -1 1 7.63 2.14 -1 5 1 7.03 2 4 1 1 8.44 1.91 -1 5 -1 3.03 1.06 4 1 2 896.32 18.66 -1 5 -2 886.55 19.63 -4 -1 2 877.29 21.53 -1 5 -3 38.61 4.14 4 1 3 37.66 3.75 -4 -1 3 40.17 4.84 -1 5 -4 970.86 20.75 -4 -1 4 1030.23 25.35 4 1 4 981.43 19.49 1 -5 5 0.41 0.62 4 1 5 0.51 0.25 -4 -1 5 1.77 1.28 4 1 6 829.69 19.75 -4 -1 6 838.06 25.61 1 -5 6 838.21 20.54 -4 -1 7 6.9 2.55 1 -5 7 7.02 1.85 4 1 7 6.62 2.04 -4 -1 8 535.11 23.51 1 -5 8 538.73 18.45 -4 -1 9 7.99 2.87 1 -5 9 12.87 3.09 -4 -1 10 315.42 21.41 1 -5 10 340.46 17.16 -4 -1 11 -1.06 2.2 -4 -1 12 169.11 20.14 -2 5 0 14.93 2.31 3 2 0 13.22 2.37 -2 5 -1 41.4 3.83 3 2 -1 35.89 3.94 3 2 1 35.45 3.79 3 2 -2 16.81 2.8 -2 5 -2 13.24 2.04 3 2 2 12.97 2.22 3 2 3 63.16 5.28 -5 3 3 62.84 6.42 -2 5 -3 55.68 4.41 -3 -2 3 59.92 5.5 -5 3 4 16.59 3.57 -2 5 -4 24.18 2.87 3 2 4 24.66 3.33 -3 -2 4 28.23 3.87 -3 -2 5 89.22 7.3 2 -5 5 91.59 6.12 -3 -2 6 18.46 3.41 2 -5 6 19.39 2.9 -3 -2 7 56.47 6.45 2 -5 7 61.96 5.75 -5 3 8 8.12 2.79 -3 -2 8 9.75 2.71 2 -5 8 14.53 3.09 -5 3 9 19.85 4.51 -3 -2 9 23.87 4.6 -3 -2 10 3.36 2.35 -5 3 10 4.49 2.06 -3 -2 11 18.1 4.65 -5 3 11 20.92 4.85 -3 -2 12 -1.8 2.76 -5 3 12 3.06 1.48 -3 -2 13 8.91 4.01 2 3 0 10.4 2.06 -3 5 -1 36.15 3.01 2 3 -1 35.56 3.91 2 3 1 34.36 3.81 2 3 2 15.2 2.55 -5 2 2 15.5 4.73 -3 5 -2 13.11 1.78 2 3 -2 12.77 2.35 2 3 -3 58.63 5.2 -5 2 3 54.25 9.4 -3 5 -3 63.68 4.32 2 3 3 60.51 5.3 -5 2 4 25.5 6.21 3 -5 4 33.14 3.44 -2 -3 4 27.52 3.72 -5 2 5 100.08 12.15 -2 -3 5 87.2 6.9 -5 2 6 21.85 5.08 -2 -3 6 19.22 3.36 -5 2 7 59.1 8.59 -2 -3 7 52.63 5.84 -5 2 8 8.34 3.27 -2 -3 8 10.2 2.8 -5 2 9 24.77 5.45 -2 -3 9 26.83 4.65 -5 2 10 2.79 1.73 -2 -3 10 2.72 0.77 -5 2 11 21.21 5.01 -2 -3 11 18.84 4.53 -5 2 12 3.79 2.24 -2 -3 12 3.33 1.86 -2 -3 13 14.44 4.63 -5 1 0 836.35 18.68 1 4 0 861.16 20.19 1 4 -1 4.66 1.64 -5 1 1 6.71 2.11 1 4 1 7.73 2.01 1 4 2 877.15 21.45 1 4 -2 863.6 20.74 -5 1 2 857.89 23.04 1 4 -3 37.3 4.34 -5 1 3 39.13 5.5 1 4 -4 991.98 23.16 -5 1 4 1039.34 30.82 -1 -4 5 1.48 1.27 -5 1 5 1.79 1.65 -5 1 6 865.42 36.07 -1 -4 6 851.43 23.06 -5 1 7 3.8 1.7 -1 -4 7 8.01 2.27 -5 1 8 403.4 30.56 -1 -4 8 504.75 18.93 -5 1 9 9.07 4.88 -1 -4 9 11.26 3.09 -5 1 10 339.33 25.7 -1 -4 10 304 16.26 -5 1 11 0.42 1.47 -1 -4 11 -0.34 0.73 -5 1 12 229.21 19.12 -1 -4 12 200.57 15.1 0 5 0 12.94 2.71 -5 0 0 7.9 1.72 0 5 1 32.59 4.33 0 5 -1 29.8 4.01 -5 0 1 23.31 3.15 -5 0 -1 23.85 2.91 0 5 -2 7.28 2 0 5 2 6.61 2.04 -5 0 2 5.99 1.67 0 5 -3 53.08 5.5 -5 0 3 49.88 5.57 0 5 -4 24.44 3.72 -5 0 4 20.1 3.6 -5 0 5 73.46 7.91 0 -5 5 77.52 6.85 -5 0 6 13.58 3.33 0 -5 6 16.28 3.09 -5 0 7 44.27 7.22 0 -5 7 45.87 5.42 -5 0 8 7.38 3.49 0 -5 8 7.47 2.26 -5 0 9 15.34 4.76 0 -5 9 21.04 3.83 -5 0 10 0.44 0.38 0 -5 10 2.99 1.58 -5 0 11 3.74 1.72 -5 -1 0 6.83 1.84 -1 6 0 8.04 2.07 -5 -1 -1 24.64 3.41 -1 6 1 31.77 4.36 -1 6 -1 32.42 4.28 -5 -1 1 23.96 3.55 -1 6 -2 15.57 2.98 5 1 2 13.82 2.27 -1 6 2 15.92 3.02 -5 -1 2 14.01 2.82 -1 6 -3 42.77 4.83 -5 -1 3 36.73 4.98 -1 6 -4 11.87 2.59 -5 -1 4 14.31 3.17 -5 -1 5 56.96 7.07 1 -6 5 58.53 5.81 -5 -1 6 14.58 3.66 1 -6 6 13.47 2.9 -5 -1 7 38.19 6.38 1 -6 7 34.81 4.71 -5 -1 8 6.26 3.05 -5 -1 9 16.24 4.68 -2 6 0 12.43 2.51 4 2 0 14.01 2.68 4 2 -1 51.42 5.38 -2 6 1 43.92 4.74 4 2 1 49.34 5.03 -2 6 -1 41.77 4.22 -4 -2 1 45.14 5.17 4 2 2 19.55 3.11 -4 -2 2 18.83 3.29 -2 6 -2 17.25 2.74 -2 6 -3 33.56 3.85 4 2 3 42.6 4.73 -4 -2 3 41.94 5.17 4 2 4 10.61 2.32 -2 6 -4 9.53 2.02 -4 -2 4 10.76 2.64 -4 -2 5 40.49 5.47 2 -6 5 43.7 4.66 4 2 5 42.58 5.02 4 2 6 13.42 2.89 -4 -2 6 11.79 3.19 -4 -2 7 37.69 5.85 -4 -2 8 8.73 2.81 -4 -2 9 24.64 5.23 -4 -2 10 2.76 1.51 -4 -2 11 20.28 5.44 -3 6 0 1180.57 21.55 3 3 0 1158.8 24.68 3 3 1 4.82 2.05 -3 6 -1 0.85 0.61 3 3 -1 2.87 1.55 3 3 -2 749.13 20.29 -3 6 -2 736.74 16.38 3 3 2 765.26 19.85 -3 -3 3 1.78 1.32 3 3 3 0.79 1.15 3 3 4 562.26 18.45 -3 -3 4 519.68 18.33 3 3 5 0.81 0.87 -3 -3 5 0.55 0.8 3 3 6 349.83 14.93 -3 -3 6 342.9 15.92 -3 -3 7 0.09 0.84 -3 -3 8 434.89 20.05 -3 -3 9 1.7 1.56 -3 -3 10 410.38 21.82 -3 -3 11 2.3 2.3 2 4 0 12.38 2.62 2 4 -1 43.37 5.05 2 4 1 40.64 4.75 2 4 2 18.99 3.33 2 4 -2 17.37 3.13 2 4 3 39.4 4.88 2 4 -3 38.17 4.72 -2 -4 4 10.75 2.53 2 4 4 9.99 2.43 2 4 5 36.63 4.91 -2 -4 5 41.58 5.29 -2 -4 6 11.98 2.94 -2 -4 7 34.93 5.21 -2 -4 8 6.18 2.63 -2 -4 9 23.67 4.65 -2 -4 10 5.23 2.21 -2 -4 11 25.12 5.27 1 5 0 8.86 2.38 1 5 -1 32.43 4.59 1 5 1 33.4 4.64 1 5 2 14.22 3.28 1 5 -2 18.43 3.45 1 5 3 42.56 5.48 1 5 -3 43.62 5.43 -1 -5 4 14.65 3.39 1 5 -4 16.98 3.37 1 5 4 14.26 3.16 -1 -5 5 57.7 6.6 -1 -5 6 15.99 3.49 -1 -5 7 36.6 5.49 -1 -5 8 10.25 2.81 -1 -5 9 16.95 3.92 0 6 0 890.18 25.58 0 6 -1 2.14 1.6 0 6 1 2.92 2 0 6 2 680.93 23.51 0 6 -2 635.39 21.94 0 6 3 0.52 0.91 0 6 -3 0.66 0.77 0 6 -4 422.91 17.9 0 6 4 413.83 17.92 0 -6 5 -0.05 0.6 0 -6 6 291.64 15.27 -1 7 0 11.82 2.9 -1 7 1 36.95 5.02 -1 7 2 9.73 2.76 -1 7 3 19.46 3.79 -1 7 4 2.67 1.27 -2 7 0 405.79 15.74 -2 7 1 3.71 1.81 -5 -2 1 3.72 1.71 -2 7 2 431.87 16.9 -5 -2 2 401.2 17.65 -2 7 3 7.52 2.4 -5 -2 3 7.5 2.67 -5 -2 4 462.2 20.32 -5 -2 5 2.63 1.68 4 3 0 20.72 3.81 4 3 -1 62.49 6.55 4 3 1 62.78 6.49 -4 -3 1 57.61 6.45 -4 -3 2 9.61 2.73 4 3 2 14.82 3.17 4 3 3 24.72 4.2 -4 -3 3 26.68 4.31 4 3 4 2.4 1.33 -4 -3 4 2.26 1.32 -4 -3 5 9.08 2.76 -4 -3 6 3.08 1.83 -4 -3 7 16.42 4.11 -4 -3 8 7.16 2.94 3 4 0 22.68 3.85 3 4 -1 59.13 6.26 3 4 1 58.21 6.29 3 4 2 12.51 2.85 3 4 -2 11.17 2.63 -3 -4 3 21.2 3.89 3 4 3 23.09 3.86 -3 -4 4 3.13 1.55 3 4 4 2.98 1.38 3 4 5 9.39 2.53 -3 -4 5 9.31 2.55 3 4 6 1.67 1.11 -3 -4 6 3.44 1.79 -3 -4 7 18.18 4.02 -3 -4 8 5.02 1.87 2 5 0 465.92 18.76 2 5 1 3.82 2.04 2 5 -1 4.72 2.02 2 5 -2 440.61 18.25 2 5 2 452.87 18.3 -2 -5 3 8.78 2.79 2 5 -3 9.3 2.99 2 5 3 7.3 2.25 -2 -5 4 489.99 20.28 2 5 4 490.74 19.52 -2 -5 5 1.24 1.21 2 5 5 2.17 1.5 2 5 6 350.92 16.11 -2 -5 6 437.55 20.36 -2 -5 7 3.59 2.32 2 5 7 1.2 1.1 1 6 0 12.82 3.36 1 6 -1 44.47 6.33 1 6 1 47.77 6.4 1 6 2 11.27 2.88 1 6 -2 11.34 3.01 1 6 -3 23.59 4.58 1 6 3 21.68 4.09 -1 -6 4 4.41 1.88 1 6 4 5.72 2.21 -1 -6 5 15.16 3.72 1 6 5 13.65 3.3

_iucr_refine_instructions_details ; TITL a in P6(3) P6322 P6322 rem BOND $H CELL 0.71073 5.2709 5.2709 11.2615 90 90 120 ZERR 2 0.0002 0.0002 0.0015 0 0 0 LATT -1 SYMM -Y+X,+X,0.5+Z SYMM -Y,+X-Y,+Z SYMM -X,-Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y,-X,0.5-Z SYMM -Y+X,-Y,-Z SYMM +X,+X-Y,0.5-Z SYMM +Y,+X,-Z SYMM +Y-X,+Y,0.5-Z SYMM -X,-X+Y,-Z SFAC Co 12.284 4.279 7.341 0.278 4.003 13.536 2.349 71.169 1.012 0.349 = 0.972 4010 1.23 58.93 SFAC Na 4.763 3.285 3.174 8.842 1.267 0.314 1.113 129.424 0.676 0.036 0.025 = 116 0.97 22.99 SFAC O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 0.011 0.006 = 32.5 0.68 16 SFAC Te 19.964 4.817 19.014 0.421 6.145 28.528 2.524 70.84 4.352 -0.531 = 1.675 7160 1.49 127.6 UNIT 4 4 12 2

L.S. 16 PLAN 20 MORE -1 CONF fmap 2 acta BOND $H SHEL 999 0.8 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -1 2 1 REM REM <HklSrc "%.\a.hkl"> REM </olex2.extras>

WGHT 0.088900 0.373900 FVAR 0.33190 TE1 4 -0.333333 -0.666667 -0.250000 10.16667 0.00520 0.00520 = 0.01364 0.00000 0.00000 0.00260 CO2 1 0.000000 0.000000 -0.250000 10.16667 0.00348 0.00348 = 0.01048 0.00000 0.00000 0.00174 CO3 1 -0.666667 -0.333333 -0.250000 10.16667 0.00474 0.00474 = 0.02036 0.00000 0.00000 0.00237 O1 3 -0.024675 -0.359157 -0.344209 11.00000 0.00576 0.00609 = 0.02212 0.00414 0.00464 0.00076 NA1 2 -0.319892 -0.319892 -0.500000 10.33330 0.09537 0.09537 = 0.04194 0.00444 -0.00444 0.02332 HKLF 4

REM a in P6(3) P6322 P6322 REM R1 = 0.0445 for 185 Fo > 4sig(Fo) and 0.0475 for all 196 data REM 21 parameters refined using 0 restraints

END

WGHT 0.0890 0.3738 REM Highest difference peak 3.836, deepest hole -1.152, 1-sigma level 0.385 Q1 1 0.0000 0.0000 -0.5000 10.16667 0.05 3.84 Q2 1 -0.3333 -0.6667 -0.5153 10.33333 0.05 3.43 Q3 1 -0.3333 -0.6667 -0.4260 10.33333 0.05 2.99 Q4 1 -0.3278 -0.3286 -0.3096 11.00000 0.05 0.79 Q5 1 -0.3288 -0.4335 -0.3462 11.00000 0.05 0.77 Q6 1 -0.3326 0.0000 -0.5000 10.50000 0.05 0.68 Q7 1 0.0000 0.0000 -0.0909 10.33333 0.05 0.67 Q8 1 -0.3364 -0.3209 -0.4102 11.00000 0.05 0.61 Q9 1 -0.6667 -0.3333 -0.1944 10.33333 0.05 0.57 Q10 1 -0.0011 -0.3312 -0.3984 11.00000 0.05 0.54 Q11 1 -0.6667 -0.3333 -0.1044 10.33333 0.05 0.50 Q12 1 -0.1937 0.0024 -0.2504 11.00000 0.05 0.45 Q13 1 -0.2481 -0.5096 -0.3482 11.00000 0.05 0.44 Q14 1 -0.8733 -0.5412 -0.2484 11.00000 0.05 0.44 Q15 1 0.0000 0.0000 -0.1948 10.33333 0.05 0.40 Q16 1 -0.1002 -0.4264 -0.2494 11.00000 0.05 0.37 Q17 1 -0.2149 -0.7851 -0.2500 10.50000 0.05 0.35 Q18 1 -0.1808 -0.5881 -0.3499 11.00000 0.05 0.35 Q19 1 -0.3333 -0.6667 -0.3173 10.33333 0.05 0.31 Q20 1 -0.4309 -0.2311 -0.5701 11.00000 0.05 0.31

REM The information below was added by Olex2. REM REM R1 = 0.0445 for 185 Fo > 4sig(Fo) and 0.0475 for all 771 data REM n/a parameters refined using n/a restraints REM Highest difference peak 3.84, deepest hole -1.15 REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0475 REM R1_gt = 0.0445 REM wR_ref = 0.1261 REM GOOF = 1.099 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 771 REM Reflections_gt = 185 REM Parameters = n/a REM Hole = -1.15 REM Peak = 3.84 REM Flack = n/a

; _olex2_submission_special_instructions 'No special instructions were received' _exptl_crystal_recrystallization_method 'From the Melt' _exptl_crystal_preparation 'Magnetic properties' `

shishirkrpandey commented 1 year ago

Just to update, even for a simple RUCl3 systems, it shows the error mentioned above. Attaching the cif and error for this system as well.

image

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(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.

data_258397-ICSD _database_code_ICSD 258397 _audit_creation_date 2018-02-01 _chemical_name_common 'Ruthenium(III) chloride - alpha phase' _chemical_formula_structural 'Ru Cl3' _chemical_formula_sum 'Cl3 Ru1' _chemical_name_structure_type RhBr3 _exptl_crystal_density_diffrn 3.92 _diffrn_ambient_temperature 80. _citation_title

; Monoclinic crystal structure of alpha-RuCl3 and the zigzag antiferromagnetic ground state ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_idASTM primary 'Physical Review B: Condensed Matter and Materials Physics' 2015 92 1 12 PRBMDO loop _citation_author_citation_id _citation_author_name primary 'Johnson, R.D.' primary 'Williams, S.C.' primary 'Haghighirad, A.A.' primary 'Singleton, J.' primary 'Zapf, V.' primary 'Manuel, P.' primary 'Mazin, I.I.' primary 'Li, Y.' primary 'Jeschke, H.O.' primary 'Valenti, R.' primary 'Coldea, R.' _cell_length_a 5.9762(7) _cell_length_b 10.342(1) _cell_length_c 6.013(1) _cell_angle_alpha 90 _cell_angle_beta 108.87(2) _cell_angle_gamma 90 _cell_volume 351.66 _cell_formula_units_Z 4 _space_group_name_H-M_alt 'C 1 2/m 1' _space_group_ITnumber 12 loop _space_group_symop_id _space_group_symop_operationxyz 1 '-x, y, -z' 2 '-x, -y, -z' 3 'x, -y, z' 4 'x, y, z' 5 '-x+1/2, y+1/2, -z' 6 '-x+1/2, -y+1/2, -z' 7 'x+1/2, -y+1/2, z' 8 'x+1/2, y+1/2, z' loop _atom_type_symbol _atom_type_oxidationnumber Ru3+ 3 Cl1- -1 loop _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy Ru1 Ru3+ 4 g 0 0.33441 0 0.005(1) 1. Cl1 Cl1- 8 j 0.75138 0.1735 0.76619 0.006(2) 1. Cl2 Cl1- 4 i 0.73023 0 0.23895 0.006(2) 1.

End of TTdata_258397-ICSD

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asche1 commented 1 year ago

In these cases, the central ion is no longer a rare earth ion, and it needs to be treated in the LS basis. In this case, a magnetic ion as well as an ionS and ionL must be provided by the user (because many d-electron states have multiple possible spin states).

See this example for how to import from a .cif: https://github.com/asche1/PyCrystalField/blob/master/examples/NCNF_importCIF/NCNF.py