The structures of ordered defects in thiocyanate analogues of Prussian Blue
Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.; Astle, Maxwell A.; Grey, Clare P.; Chemical Science 11 (2020) 4430–4438; doi:10.1039/D0SC01246G

data_1557766
_publ_section_title
;
 The structures of ordered defects in thiocyanate analogues of Prussian
 Blue
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4430
_journal_page_last               4438
_journal_paper_doi               10.1039/D0SC01246G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'Bi2 C12 N12 S12 Zn3'
_chemical_formula_sum            'C12 Bi2 N12 S12 Zn3'
_chemical_formula_weight         1311.03
_chemical_name_systematic        'zinc hexathiocyanatobismuthate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-25
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.3971(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7331(6)
_cell_length_b                   13.6501(4)
_cell_length_c                   16.4375(4)
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3623.55(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       Area
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_diffrn_measurement_method       \w/2\q
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.01477
_diffrn_orient_matrix_UB_12      -0.00672
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_diffrn_orient_matrix_UB_32      -0.04293
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_exptl_absorpt_coefficient_mu    12.357
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_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
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_refine_diff_density_max         1.670
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_reflns         7822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+19.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5919
_reflns_number_total             7822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01246g3.cif
_cod_data_source_block           6_be_Zn3Bi2SCN12_P21c
_cod_depositor_comments
;Adding full bibliography for 1557765--1557770.cif.

 Adding full bibliography for 1557765--1557770.cif.
;
_cod_database_code               1557766
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.191
_olex2_refinement_description
;
;
_shelx_res_checksum              13141
_olex2_submission_special_instructions 'No special instructions were received'