CsAlB<sub>3</sub>O<sub>6</sub>Cl: the rational construction of a KBBF-type structure with aligned <sup>2</sup><sub>∞</sub>[AlB<sub>3</sub>O<sub>6</sub>Cl] layers <i>via</i> introducing unprecedented [AlO<sub>3</sub>Cl] tetrahedra.
Liu, Haoran; Jiao, Jiahao; Tudi, Abudukadi; Liu, Qingyu; Yang, Zhihua; Pan, Shilie; Zhang, Min; Chemical communications (Cambridge, England) 60 (2024) 6516–6519; doi:10.1039/d4cc01827c

data_7133084
_publ_section_title
;
 CsAlB<sub>3</sub>O<sub>6</sub>Cl: the rational construction of a
 KBBF-type structure with aligned
 <sup>2</sup><sub>&#x221e;</sub>[AlB<sub>3</sub>O<sub>6</sub>Cl] layers
 <i>via</i> introducing unprecedented [AlO<sub>3</sub>Cl] tetrahedra.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6516
_journal_page_last               6519
_journal_paper_doi               10.1039/d4cc01827c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Al1 B3 Cl1 Cs1 O6'
_chemical_formula_sum            'Al B3 Cl Cs O6'
_chemical_formula_weight         323.77
_chemical_name_common            'Cs Al B O Cl'
_chemical_name_systematic        CsAlB3O6Cl
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   7.0716(4)
_cell_length_b                   7.0716(4)
_cell_length_c                   18.0458(19)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.26
_cell_volume                     781.52(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         2.257
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.6740.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0317
_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^)+2.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                510
_reflns_number_total             606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01827c2.cif
_cod_data_source_block           88888
_cod_depositor_comments          'Adding full bibliography for 7133084.cif.'
_cod_original_cell_volume        781.52(12)
_cod_database_code               7133084
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.356
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs2(0.16667)
;
_shelx_res_checksum              88791
_shelx_hkl_checksum              95114
_olex2_submission_special_instructions 'No special instructions were received'