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_7245757
_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         'B7 Cs Ga H3 K Na O15, 0.5(H2 O)'
_chemical_formula_sum            'B7 Cs Ga H4 K Na O15.5'
_chemical_formula_weight         592.42
_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_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.127(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5142(12)
_cell_length_b                   7.0317(6)
_cell_length_c                   17.2789(16)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4130
_cell_measurement_theta_min      4.5810
_cell_volume                     1398.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8108
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.573
_exptl_absorpt_coefficient_mu    4.949
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0858P)^2^+6.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2184
_reflns_number_total             2462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01336c2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'B7 H4 Cs Ga K Na O15.50'
_cod_database_code               7245757
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97218
_shelx_hkl_checksum              21945