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_1573549
_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 F K O5'
_chemical_formula_weight         337.14
_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
;
2024-08-28 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            2
_cell_length_a                   8.7276(11)
_cell_length_b                   8.7276(11)
_cell_length_c                   4.2840(10)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      4.67
_cell_volume                     326.32(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3680
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.870
_diffrn_reflns_theta_min         3.301
_exptl_absorpt_coefficient_mu    7.488
_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            WHIT
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.343
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         698
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0904P)^2^+2.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                514
_reflns_number_total             698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05747c2.cif
_cod_data_source_block           1212_c
_cod_depositor_comments
'Adding full bibliography for 1573547--1573549.cif.'
_cod_original_cell_volume        326.32(11)
_cod_database_code               1573549
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5630