Bi<sub>4</sub>O(I<sub>3</sub>O<sub>10</sub>)(IO<sub>3</sub>)<sub>3</sub>(SeO<sub>4</sub>): trimeric condensation of IO<sub>4</sub><sup>3-</sup> monomers into the I<sub>3</sub>O<sub>10</sub><sup>5-</sup> polymeric anion observed in a three-component mixed-anion NLO material.
Mao, Fei-Fei; Hu, Jin-Yu; Li, Bing-Xuan; Wu, Hua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15597–15601; doi:10.1039/d0dt03399e

data_7706271
_publ_section_title
;
 Bi<sub>4</sub>O(I<sub>3</sub>O<sub>10</sub>)(IO<sub>3</sub>)<sub>3</sub>(SeO<sub>4</sub>):
 trimeric condensation of IO<sub>4</sub><sup>3-</sup> monomers into the
 I<sub>3</sub>O<sub>10</sub><sup>5-</sup> polymeric anion observed in a
 three-component mixed-anion NLO material.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15597
_journal_page_last               15601
_journal_paper_doi               10.1039/d0dt03399e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Bi4 I6 O24 Se'
_chemical_formula_weight         2060.28
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.568
_cell_length_b                   9.568
_cell_length_c                   37.542
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4652
_cell_measurement_theta_min      2.5371
_cell_volume                     2976.394
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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  0.0985
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            7374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.346
_diffrn_reflns_theta_min         2.687
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    46.661
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    6.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2712
_refine_diff_density_max         4.558
_refine_diff_density_min         -3.015
_refine_diff_density_rms         0.532
_refine_ls_abs_structure_details
;
 Flack x determined using 539 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(9)
_refine_ls_extinction_coef       0.000172(16)
_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   1.097
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0101P)^2^+944.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1267
_reflns_number_total             1349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03399e2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2976.1
_cod_database_code               7706271
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61002