Ag <sub>3</sub> I[(MoO <sub>3</sub> ) <sub>2</sub> (IO <sub>3</sub> ) <sub>2</sub> ]: a new polar material synthesized from the structural modulation of molybdenyl iodate architectures by polarizable cation (Ag <sup>+</sup> ) and anion (I <sup>−</sup> )
Meng, Chang-Yu; Zhang, Pei; Wang, Rong-Fang; Geng, Lei; Dalton Transactions 46 (2017) 12320–12327; doi:10.1039/C7DT02795H

data_1546881
_publ_section_title
;
 Ag <sub>3</sub> I[(MoO <sub>3</sub> ) <sub>2</sub> (IO <sub>3</sub> )
 <sub>2</sub> ]: a new polar material synthesized from the structural
 modulation of molybdenyl iodate architectures by polarizable cation (Ag
 <sup>+</sup> ) and anion (I <sup>&#x2212;</sup> )
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              12320
_journal_page_last               12327
_journal_paper_doi               10.1039/C7DT02795H
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'Ag3 I3 Mo2 O12'
_chemical_formula_weight         1088.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0072(2)
_cell_length_b                   21.2678(6)
_cell_length_c                   7.3241(2)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.72
_cell_volume                     1247.26(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    14.066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    5.795
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.3336
_exptl_transmission_factor_min   0.1653
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_coef       0.00117(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   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0130P)^2^+2.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2647
_reflns_number_total             2696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02795h2.cif
_cod_data_source_block           a
_cod_database_code               1546881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.165
_shelx_estimated_absorpt_t_max   0.334
_shelx_res_checksum              62273