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_1561672
_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_moiety         'O2 S Sb, I, 2(Ba)'
_chemical_formula_sum            'Ba2 Cu0 I O2 S Sb'
_chemical_formula_weight         587.39
_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                 93.045(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7310(11)
_cell_length_b                   6.0775(9)
_cell_length_c                   8.0267(11)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      27.6430
_cell_measurement_theta_min      2.5411
_cell_volume                     376.60(9)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5401
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    18.187
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pure
_exptl_crystal_density_diffrn    5.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.0932
_exptl_crystal_size_mid          0.0228
_exptl_crystal_size_min          0.0083
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.796
_refine_ls_extinction_coef       0.0078(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0135
_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^)+(0.0091P)^2^+0.4008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0298
_reflns_number_gt                901
_reflns_number_total             959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-278-120811.cif
_cod_data_source_block           BaSbI
_cod_database_code               1561672
_shelx_res_checksum              7164
_shelx_hkl_checksum              22832