Ba2[WO3F(IO3)][WO3F2]: The First Polar Fluorinated Tungsten Iodate Featuring the Direct W-O-I Bond
Hou, Ying; Li, Hongyi; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Dalton Transactions  (2022) –; doi:10.1039/D2DT02085H

data_7711121
_publ_section_title
;
 Ba2[WO3F(IO3)][WO3F2]: The First Polar Fluorinated Tungsten Iodate
 Featuring the Direct W-O-I Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02085H
_journal_year                    2022
_chemical_formula_sum            'Ba2 F3 I O9 W2'
_chemical_formula_weight         970.28
_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'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.691(6)
_cell_length_b                   20.655(13)
_cell_length_c                   7.418(5)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      3.24
_cell_volume                     1011.3(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.972
_exptl_absorpt_coefficient_mu    33.492
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   0.0468
_exptl_transmission_factor_min   0.0197
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.2293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1818
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02085h2.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7711121
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27340
_shelx_hkl_checksum              38421