Ba<sub>2</sub>GeF<sub>2</sub>Q<sub>3</sub> (Q = S, Se) and Ba<sub>3</sub>GeF<sub>2</sub>Se<sub>4</sub>: new F-based chalcohalides with enhanced birefringence.
Li, Kaixuan; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Chemical communications (Cambridge, England) 60 (2024) 12734–12737; doi:10.1039/d4cc04530k

data_7133802
_publ_section_title
;
 Ba<sub>2</sub>GeF<sub>2</sub>Q<sub>3</sub> (Q = S, Se) and
 Ba<sub>3</sub>GeF<sub>2</sub>Se<sub>4</sub>: new F-based chalcohalides
 with enhanced birefringence.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12734
_journal_page_last               12737
_journal_paper_doi               10.1039/d4cc04530k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'Ba3 F2 Ge Se4'
_chemical_formula_weight         838.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.668(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3777(3)
_cell_length_b                   9.4571(3)
_cell_length_c                   12.3301(5)
_cell_measurement_reflns_used    2751
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.69
_cell_volume                     1093.04(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    26.668
_exptl_crystal_colour            Bulk
_exptl_crystal_density_diffrn    5.095
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1416
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0109P)^2^+1.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             2510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04530k2.cif
_cod_data_source_block           1Ba3F2GeSe4
_cod_depositor_comments
'Adding full bibliography for 7133801--7133803.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133802
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38211
_shelx_hkl_checksum              78650