Two porous-layered borates built by B7O13(OH) clusters and AlO4/GaO4 tetrahedra
Dong, Ya-Zhuo; Chen, Chong-An; Chen, Juan; Cheng, Jian-Wen; Li, Jinhua; Yang, Guo-Yu; CrystEngComm  (2022) –; doi:10.1039/D2CE01336C

data_7245758
_publ_section_title
;
 Two porous-layered borates built by B7O13(OH) clusters and AlO4/GaO4
 tetrahedra
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01336C
_journal_year                    2022
_chemical_formula_moiety         'Al B7 H3 K2.5 Na0.5 O15'
_chemical_formula_sum            'Al B7 H3 K2.5 Na0.5 O15'
_chemical_formula_weight         454.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2c9d69
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.480(7)
_cell_angle_beta                 102.285(6)
_cell_angle_gamma                99.917(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0328(5)
_cell_length_b                   10.1025(8)
_cell_length_c                   10.5133(9)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2260
_cell_measurement_theta_min      4.1070
_cell_volume                     693.72(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5677
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         3.753
_exptl_absorpt_coefficient_mu    0.994
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0700P)^2^+2.3786P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2155
_reflns_number_total             2435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01336c2.cif
_cod_data_source_block           A
_cod_original_formula_sum        'H3 Al B7 K2.50 Na0.50 O15'
_cod_database_code               7245758
_shelxl_version_number           2013-2
_shelx_res_checksum              1595
_shelx_hkl_checksum              23036