Ba<sub>2</sub>BS<sub>3</sub>Cl and Ba<sub>5</sub>B<sub>2</sub>S<sub>8</sub>Cl<sub>2</sub>: first alkaline-earth metal thioborate halides with [BS<sub>3</sub>] units.
Zhou, Jiazheng; Chu, Yu; Li, Junjie; Pan, Shilie; Chemical communications (Cambridge, England) 57 (2021) 6440–6443; doi:10.1039/d1cc01510a

data_7128389
_publ_section_title
;
 Ba<sub>2</sub>BS<sub>3</sub>Cl and
 Ba<sub>5</sub>B<sub>2</sub>S<sub>8</sub>Cl<sub>2</sub>: first
 alkaline-earth metal thioborate halides with [BS<sub>3</sub>] units.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6440
_journal_page_last               6443
_journal_paper_doi               10.1039/d1cc01510a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.25(Ba8 B4 S12 Cl4)'
_chemical_formula_sum            'B Ba2 Cl S3'
_chemical_formula_weight         417.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   none
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.617(2)
_cell_length_b                   8.999(3)
_cell_length_c                   9.323(3)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.218
_cell_measurement_theta_min      3.937
_cell_volume                     722.9(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    11.939
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.6640. 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    3.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                781
_reflns_number_total             876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01510a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128388--7128389.cif.'
_cod_original_cell_volume        723.0(3)
_cod_original_formula_sum        'Ba2 B S3 Cl'
_cod_database_code               7128389
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed U12: Ba1(0)
 Fixed U13: Ba2(0) Ba1(0) Cl1(0) S2(0) B1(0)
 Fixed U23: Ba2(0) Cl1(0) S2(0) B1(0)
 Fixed Y: Ba1(0.25)
 Fixed Z: Ba2(0.75) Ba1(0.5) Cl1(0.75) S2(0.75) B1(0.75)
;
_shelx_res_checksum              9937
_olex2_submission_special_instructions 'No special instructions were received'