New layered nonlinear optical iodate Cs3Ta(IO3)8: topology-symmetry analysis and structure prediction
Belokoneva, Elena L.; Reutova, Olga V.; Dimitrova, Olga V.; Volkov, Anatoly S.; Stefanovich, Sergey Yu.; Maltsev, Victor V.; Vigasina, Marina F.; CrystEngComm 25 (2023) 4364–4369; doi:10.1039/D3CE00461A

data_7246996
_publ_section_title
;
 New layered nonlinear optical iodate Cs3Ta(IO3)8: topology-symmetry
 analysis and structure prediction
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4364
_journal_page_last               4369
_journal_paper_doi               10.1039/D3CE00461A
_journal_volume                  25
_journal_year                    2023
_chemical_compound_source        no
_chemical_formula_moiety         Cs3Ta(IO3)8
_chemical_formula_sum            'Cs3 I8 O24 Ta'
_chemical_formula_weight         1978.88
_chemical_melting_point          ?
_chemical_name_common            iodate
_chemical_name_systematic        'Cesium Tantale Iodate'
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.07743(10)
_cell_length_b                   8.07743(10)
_cell_length_c                   23.4262(3)
_cell_measurement_reflns_used    12149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6790
_cell_measurement_theta_min      2.8940
_cell_volume                     1323.67(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 16.0630
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21164
_diffrn_reflns_theta_full        30.87
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    17.642
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat hexagonal'
_exptl_crystal_F_000             1708
_exptl_crystal_preparation       'optical nonlinearity'
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.682
_refine_diff_density_min         -7.066
_refine_diff_density_rms         0.833
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+6.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2514
_reflns_number_total             2644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00461a2.cif
_cod_data_source_block           9086ab
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246996.cif.
;
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7246996