BaSbBS<sub>4</sub>: a record-high-performance birefringent crystal identified by a target-driven closed-loop strategy.
Zhang, Ming-Zhi; Zhao, Yue; Hu, Chun-Li; Mao, Jiang-Gao; Chemical science 16 (2025) 12577–12586; doi:10.1039/d5sc01983d

data_1574801
_publ_section_title
;
 BaSbBS<sub>4</sub>: a record-high-performance birefringent crystal
 identified by a target-driven closed-loop strategy.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12577
_journal_page_last               12586
_journal_paper_doi               10.1039/d5sc01983d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'B Ba S4 Sb'
_chemical_formula_sum            'B Ba S4 Sb'
_chemical_formula_weight         398.14
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-26 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6601(12)
_cell_length_b                   6.2154(7)
_cell_length_c                   11.6330(13)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      3.9980
_cell_volume                     698.46(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_min         2.741
_exptl_absorpt_coefficient_mu    10.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02169
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0432P)^2^+3.2811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                878
_reflns_number_total             1000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01983d2.cif
_cod_data_source_block           zmz-70-19huang_auto
_cod_depositor_comments          'Adding full bibliography for 1574801.cif.'
_cod_database_code               1574801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.621
_shelx_estimated_absorpt_t_min   0.144
_olex2_refinement_description
;
;
_shelx_res_checksum              90354
_olex2_submission_special_instructions 'No special instructions were received'