Rational design of a series of non-centrosymmetric antiperovskite and double antiperovskite borate fluorides.
Chen, Fuqiang; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Yu, Hongwei; Chemical science 16 (2025) 2015–2023; doi:10.1039/d4sc05747c

data_1573547
_publ_section_title
;
 Rational design of a series of non-centrosymmetric antiperovskite and
 double antiperovskite borate fluorides.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              2015
_journal_page_last               2023
_journal_paper_doi               10.1039/d4sc05747c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'B2 Ba Ca Cs F O5'
_chemical_formula_weight         430.95
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-25 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8668(4)
_cell_length_b                   8.8668(4)
_cell_length_c                   8.7669(4)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.30
_cell_volume                     689.25(5)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5212
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    11.692
_exptl_absorpt_correction_T_max  0.91132
_exptl_absorpt_correction_T_min  0.77669
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    4.153
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.330
_refine_diff_density_min         -2.923
_refine_diff_density_rms         0.453
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         766
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+7.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                668
_reflns_number_total             766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05747c2.cif
_cod_data_source_block           1234_b
_cod_depositor_comments
'Adding full bibliography for 1573547--1573549.cif.'
_cod_original_cell_volume        689.26(7)
_cod_database_code               1573547
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98613