Ca<sub>3</sub>Al<sub>2</sub>B<sub>8</sub>O<sub>18</sub>: borate with a graphene-like layer featuring two types of topological six-membered rings induced by [AlO<sub>4</sub>] units.
Yan, Ziting; Chu, Dongdong; Yang, Zhihua; Pan, Shilie; Zhang, Min; Chemical communications (Cambridge, England) 60 (2024) 15047–15050; doi:10.1039/d4cc05571c

data_7133994
_publ_section_title
;
 Ca<sub>3</sub>Al<sub>2</sub>B<sub>8</sub>O<sub>18</sub>: borate with a
 graphene-like layer featuring two types of topological six-membered rings
 induced by [AlO<sub>4</sub>] units.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15047
_journal_page_last               15050
_journal_paper_doi               10.1039/d4cc05571c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Al2 B8 Ca3 O18'
_chemical_formula_sum            'Al2 B8 Ca3 O18'
_chemical_formula_weight         548.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.903(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.146(3)
_cell_length_b                   8.067(2)
_cell_length_c                   18.527(5)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      3.37
_cell_volume                     1366.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9230
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1487 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7476.
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    2.666
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0070(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0512P)^2^+12.1218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1681
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05571c2.cif
_cod_data_source_block           1111112121
_cod_depositor_comments          'Adding full bibliography for 7133994.cif.'
_cod_original_cell_volume        1366.9(7)
_cod_database_code               7133994
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              88810
_shelx_hkl_checksum              76665
_olex2_submission_special_instructions 'No special instructions were received'