Ba3(BS3)(PS4): The First Alkaline-Earth Metal Thioborate-Thiophosphate with Strong Optical Anisotropy Originated from Planar [BS3] Units
Zhou, Jiazheng; Wang, Linan; Wang, Hongshan; Luo, Ling; Li, Junjie; Yu, Feng; Dalton Transactions  (2023) –; doi:10.1039/D3DT02807K

data_7714323
_publ_section_title
;
 Ba3(BS3)(PS4): The First Alkaline-Earth Metal Thioborate-Thiophosphate
 with Strong Optical Anisotropy Originated from Planar [BS3] Units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02807K
_journal_year                    2023
_chemical_formula_moiety         '0.25(B4 Ba12 P4 S28)'
_chemical_formula_sum            'B Ba3 P S7'
_chemical_formula_weight         678.22
_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'
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8167(3)
_cell_length_b                   6.5913(2)
_cell_length_c                   21.1218(7)
_cell_measurement_reflns_used    8756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.717
_cell_measurement_theta_min      2.503
_cell_volume                     1227.46(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15001
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.717
_diffrn_reflns_theta_min         2.503
_exptl_absorpt_coefficient_mu    10.783
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1516 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.7759. The \l/2 correction factor is Not present.'
_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    3.670
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0026P)^2^+1.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1224
_reflns_number_total             1236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02807k2.cif
_cod_data_source_block           bbps
_cod_database_code               7714323
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.615
_shelx_estimated_absorpt_t_min   0.335
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'