Na<sub>7</sub>(IO<sub>3</sub>)(SO<sub>4</sub>)<sub>3</sub>: the first noncentrosymmetric alkaline-metal iodate-sulfate with isolated [IO<sub>3</sub>] and [SO<sub>4</sub>] units.
Ding, Mengmeng; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Chemical communications (Cambridge, England) 57 (2021) 9598–9601; doi:10.1039/d1cc03483a

data_7128916
_publ_section_title
;
 Na<sub>7</sub>(IO<sub>3</sub>)(SO<sub>4</sub>)<sub>3</sub>: the first
 noncentrosymmetric alkaline-metal iodate-sulfate with isolated
 [IO<sub>3</sub>] and [SO<sub>4</sub>] units.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9598
_journal_page_last               9601
_journal_paper_doi               10.1039/d1cc03483a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'I Na7 O15 S3'
_chemical_formula_weight         624.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.839(3)
_cell_length_b                   10.851(5)
_cell_length_c                   18.519(8)
_cell_measurement_reflns_used    3679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.89
_cell_volume                     1374.3(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    3.093
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1192
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0159P)^2^+15.1851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2275
_reflns_number_total             2828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03483a2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments          'Adding full bibliography for 7128916.cif.'
_cod_original_cell_volume        1374.2(11)
_cod_database_code               7128916
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41513
_shelx_hkl_checksum              32127