New polymorphism for BaTi(IO<sub>3</sub>)<sub>6</sub> with two polymorphs crystallizing in the same space group.
Qian, Zhen; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8443–8447; doi:10.1039/d0dt00593b

data_7704588
_publ_section_title
;
 New polymorphism for BaTi(IO<sub>3</sub>)<sub>6</sub> with two polymorphs
 crystallizing in the same space group.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8443
_journal_page_last               8447
_journal_paper_doi               10.1039/d0dt00593b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ba3 I18 O54 Ti3'
_chemical_formula_weight         3703.93
_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'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.9589(7)
_cell_length_b                   10.9589(7)
_cell_length_c                   11.1331(10)
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.82
_cell_volume                     1157.93(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2964
_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         27.486
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    15.150
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.312
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1620
_refine_diff_density_max         1.016
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0232
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                552
_reflns_number_total             601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00593b2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7704588--7704589.cif.'
_cod_original_cell_volume        1157.93(18)
_cod_database_code               7704588
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54527