Ba<sub>3</sub>Al<sub>2</sub>B<sub>12</sub>O<sub>24</sub>: a beryllium-free member of the Sr<sub>2</sub>Be<sub>2</sub>B<sub>2</sub>O<sub>7</sub> family with a <sup>2</sup> <sub>∞</sub>[B<sub>12</sub>Al<sub>2</sub>O<sub>28</sub>] double-layered structure.
Liu, Xiaorong; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Yu, Hongwei; Chemical science 16 (2025) 17766–17771; doi:10.1039/d5sc03854e

data_1575606
_publ_section_title
;
 Ba<sub>3</sub>Al<sub>2</sub>B<sub>12</sub>O<sub>24</sub>: a
 beryllium-free member of the
 Sr<sub>2</sub>Be<sub>2</sub>B<sub>2</sub>O<sub>7</sub> family with a
 <sup>2</sup>
 <sub>&#x221e;</sub>[B<sub>12</sub>Al<sub>2</sub>O<sub>28</sub>]
 double-layered structure.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17766
_journal_page_last               17771
_journal_paper_doi               10.1039/d5sc03854e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'Al2 B12 Ba3 O24'
_chemical_formula_weight         979.70
_chemical_name_systematic        Ba3Al2B12O24
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-13 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0957(10)
_cell_length_b                   12.1687(17)
_cell_length_c                   22.545(3)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.32
_cell_volume                     1946.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11765
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         3.324
_exptl_absorpt_coefficient_mu    6.220
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.343
_exptl_crystal_description       layer
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0153P)^2^+17.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                4017
_reflns_number_total             4367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03854e2.cif
_cod_data_source_block           Ba3Al2B12O24
_cod_depositor_comments          'Adding full bibliography for 1575606.cif.'
_cod_original_cell_volume        1946.4(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1575606
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              66342