KBi(IO<sub>3</sub>)<sub>3</sub>(OH) and NaBi(IO<sub>3</sub>)<sub>4</sub>: from the centrosymmetric chain to a noncentrosymmetric double layer.
Jia, Ying-Jie; Chen, Yi-Gang; Wang, Ting; Guo, Yao; Guan, Xiao-Fang; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10320–10326; doi:10.1039/c9dt01573f

data_7700195
_publ_section_title
;
 KBi(IO<sub>3</sub>)<sub>3</sub>(OH) and NaBi(IO<sub>3</sub>)<sub>4</sub>:
 from the centrosymmetric chain to a noncentrosymmetric double layer.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10320
_journal_page_last               10326
_journal_paper_doi               10.1039/c9dt01573f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.25(Bi4 I16 Na4 O48)'
_chemical_formula_sum            'Bi I4 Na O12'
_chemical_formula_weight         931.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-20 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7346(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.5437(19)
_cell_length_b                   5.6122(3)
_cell_length_c                   12.7289(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.47
_cell_volume                     2253.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28437
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.583
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.709
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.492
_exptl_crystal_description       slice
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.434(4)
_refine_ls_extinction_coef       0.00145(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0297P)^2^+13.6668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4546
_reflns_number_total             4548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01573f2.cif
_cod_data_source_block           j-865
_cod_depositor_comments
'Adding full bibliography for 7700195--7700196.cif.'
_cod_database_code               7700195
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.566(4)
 0.434(4)
;
_olex2_submission_special_instructions 'No special instructions were received'