Iodide-Iodates M3[IO3]12·Ag4I, M = Bi, Tb, with a Framework Structure and High Second-Harmonic Generation Optical Response.
Belokoneva, Elena L.; Stefanovich, Sergey Yu; Dimitrova, Olga V.; Karamysheva, Alina S.; Volkov, Anatoly S.; Inorganic chemistry 56 (2017) 1186–1192; doi:10.1021/acs.inorgchem.6b02191

data_4345403
_publ_section_title
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 Iodide-Iodates M3[IO3]12&#x00B7;Ag4I, M = Bi, Tb, with a Framework
 Structure and High Second-Harmonic Generation Optical Response.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1186
_journal_page_last               1192
_journal_paper_doi               10.1021/acs.inorgchem.6b02191
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         Bi3Ag4(IO3)12I
_chemical_formula_sum            'Ag4 Bi3 I13 O36'
_chemical_formula_weight         3284.12
_chemical_melting_point          ?
_chemical_name_common            'iodide iodate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.9500(3)
_cell_length_b                   21.9500(3)
_cell_length_c                   13.4420(3)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      3.22
_cell_volume                     5608.72(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    WINATOM
_computing_publication_material  none
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XCalibur S CCD detector'
_diffrn_measurement_method       w--scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36936
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    26.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Colourless lustrous'
_exptl_crystal_density_diffrn    5.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cube-like shape'
_exptl_crystal_F_000             8484
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.803
_refine_diff_density_min         -2.897
_refine_diff_density_rms         0.548
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4093
_reflns_number_total             4374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02191_si_001.cif
_cod_data_source_block           7847rcoo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5608.71(17)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4345403