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_7700196
_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         'Bi H I3 K O10'
_chemical_formula_sum            'Bi H I3 K O10'
_chemical_formula_weight         789.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.6212(10)
_cell_angle_beta                 93.8011(11)
_cell_angle_gamma                109.3178(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2662(4)
_cell_length_b                   8.1678(5)
_cell_length_c                   8.8629(5)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_cell_volume                     481.16(5)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11548
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         3.153
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.417
_exptl_absorpt_correction_T_max  0.0396
_exptl_absorpt_correction_T_min  0.0189
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.451
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0110(4)
_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   1.133
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0232P)^2^+1.9280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2341
_reflns_number_total             2346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01573f2.cif
_cod_data_source_block           KBiI3O10H
_cod_depositor_comments
'Adding full bibliography for 7700195--7700196.cif.'
_cod_database_code               7700196
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1.a Riding coordinates:
 O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'