Synthesis, crystal structure, and optical properties of Ba2SbO2SX (X = Br, I) oxy-chalcohalides
Luo, Mengjia; Bu, Kejun; Liu, Yiting; Wang, Ruiqi; Zhang, Xian; Zheng, Chong; Jin, Qingyuan; Zhang, Xiaolei; Huang, Fuqiang; Journal of Solid State Chemistry 278 (2019) 120811–; doi:10.1016/j.jssc.2019.06.016

data_1561671
_publ_section_title
;
 Synthesis, crystal structure, and optical properties of Ba2SbO2SX (X =
 Br, I) oxy-chalcohalides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120811
_journal_paper_doi               10.1016/j.jssc.2019.06.016
_journal_volume                  278
_journal_year                    2019
_chemical_formula_sum            'Ba Br0.5 O S0.5 Sb0.5'
_chemical_formula_weight         270.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.100(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.739(4)
_cell_length_b                   6.004(3)
_cell_length_c                   7.907(4)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      27.1260
_cell_measurement_theta_min      3.4323
_cell_volume                     366.9(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    19.907
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            translate
_exptl_crystal_density_diffrn    4.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.0932
_exptl_crystal_size_mid          0.0228
_exptl_crystal_size_min          0.0083
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0384
_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^)+10.5284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                569
_reflns_number_total             710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-278-120811.cif
_cod_data_source_block           BaOSbSBr
_cod_original_formula_sum        'Ba Br0.50 O S0.50 Sb0.50'
_cod_database_code               1561671
_shelx_res_checksum              93675
_shelx_hkl_checksum              81423