Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K
Bi, David Wenhua; Baral, Priya Ranjan; Magrez, Arnaud; Acta Crystallographica Section E 77 (2021) 634–637; doi:10.1107/S2056989021004990

data_2243830
_publ_section_title
;
 Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K
;
_journal_coeditor_code           RU2075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              634
_journal_page_last               637
_journal_paper_doi               10.1107/S2056989021004990
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Ba5 (I O6)2'
_chemical_formula_moiety         'Ba5 I2 O12'
_chemical_formula_sum            'Ba5 I2 O12'
_chemical_formula_weight         1132.50
_chemical_name_systematic
;
Pentabarium bis(orthoperiodate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7568(2)
_cell_length_b                   5.90030(10)
_cell_length_c                   10.58690(10)
_cell_measurement_reflns_used    29837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.3060
_cell_measurement_theta_min      2.1660
_cell_volume                     1234.13(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/3</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy-I with HyPix3000'
_diffrn_measurement_method       '\w Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.140
_diffrn_reflns_theta_min         2.062
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.776
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.095
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.544
_refine_ls_extinction_coef       0.00080(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0162P)^2^+4.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                2407
_reflns_number_total             2543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2075sup1.cif
_cod_data_source_block           298K
_cod_database_code               2243830
_shelx_estimated_absorpt_t_min   0.092
_shelx_estimated_absorpt_t_max   0.287
_shelx_hkl_checksum              29038
_shelx_res_checksum              56869
_cod_database_fobs_code 2243830