Synthesis and structure of a new mixed metal iodate Ba3Ga2(IO3)12
Xiao, Lei; You, Fengguang; Gong, Pifu; Hu, Zhanggui; Lin, Zheshuai; CrystEngComm 21 (2019) 4981–; doi:10.1039/C9CE00814D

data_7234925
_publ_section_title
;
 Synthesis and structure of a new mixed metal iodate Ba3Ga2(IO3)12
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4981
_journal_paper_doi               10.1039/C9CE00814D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.67(Ba4.5 Ga3 I18 O54)'
_chemical_formula_sum            'Ba0.5 Ga0.33 I2 O6'
_chemical_formula_weight         441.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   11.2465(3)
_cell_length_b                   11.2465(3)
_cell_length_c                   11.2217(6)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.6410
_cell_measurement_theta_min      3.5980
_cell_volume                     1229.20(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6069
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.669
_diffrn_reflns_theta_min         3.623
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55763
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.370
_exptl_crystal_description       block
_exptl_crystal_F_000             1731
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.626
_refine_diff_density_min         -5.087
_refine_diff_density_rms         0.453
_refine_ls_extinction_coef       0.00061(9)
_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   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0294P)^2^+189.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                712
_reflns_number_total             738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00814d2.cif
_cod_data_source_block           gong
_cod_original_cell_volume        1229.20(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ba0.50 Ga0.33 I2 O6'
_cod_database_code               7234925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.287
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Others
 Fixed Sof: Ba1(0.25)
;
_shelx_res_checksum              8321
_olex2_submission_special_instructions 'No special instructions were received'