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_1557770
_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         'C7 H10 Bi Mn2 N7 O5 S7, 2(H2 O)'
_chemical_formula_sum            'C7 H14 Bi Mn2 N7 O7 S7'
_chemical_formula_weight         851.53
_chemical_name_systematic
'manganese hexathiocyanatobismuthate thiocyanate heptahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3698(3)
_cell_length_b                   26.0037(9)
_cell_length_c                   12.2466(4)
_cell_measurement_reflns_used    6808
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.40
_cell_volume                     2664.83(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.717
_diffrn_reflns_theta_max         66.717
_diffrn_reflns_theta_min         3.399
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    25.858
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0867P)^2^+0.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3248
_reflns_number_total             4712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01246g3.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1557765--1557770.cif.

 Adding full bibliography for 1557765--1557770.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557770
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              94426