Crystal structures of the alkali aluminoboracites <i>A</i><sub>4</sub>B<sub>4</sub>Al<sub>3</sub>O<sub>12</sub>Cl (<i>A</i> = Li, Na).
Yoshino, Sho; Arima, Hidechika; Ishijima, Masanao; Kajihara, Koichi; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 169–173; doi:10.1107/S2056989024000501

data_2312409
_publ_section_title
;
 Crystal structures of the alkali aluminoboracites
 <i>A</i><sub>4</sub>B<sub>4</sub>Al<sub>3</sub>O<sub>12</sub>Cl (<i>A</i>
 = Li, Na).
;
_journal_coeditor_code           WM5704
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              169
_journal_page_last               173
_journal_paper_doi               10.1107/S2056989024000501
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Na3.92 B4 Al3 O12 Cl0.92'
_chemical_formula_sum            'Al3 B4 Cl0.92 Na3.92 O12'
_chemical_formula_weight         438.91
_chemical_name_common            'Sodium aluminoboracite'
_chemical_name_systematic        'Sodium aluminoboracite'
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.59040(10)
_cell_length_b                   13.59040(10)
_cell_length_c                   13.59040(10)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      74.2928
_cell_measurement_theta_min      4.6013
_cell_volume                     2510.13(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
BIS (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b) and <i>ShelXle</i> (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4504
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.286
_diffrn_reflns_theta_min         6.514
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.780
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.451
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 89 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         218
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0311P)^2^+4.0293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                216
_reflns_number_total             218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5704.cif
_cod_data_source_block           kjh230804yoshinoN4_0m_a
_cod_original_cell_volume        2510.13(6)
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               2312409
_shelx_hkl_checksum              48595
_shelx_res_checksum              61246