Three new aluminoborates: From 1D tube to 3D framework
Chen, Juan; Chen, Chong-An; Zhang, Peng-Yun; Yang, Guo-Yu; Dalton Transactions  (2023) –; doi:10.1039/D3DT02374E

data_7713760
_publ_section_title
;
 Three new aluminoborates: From 1D tube to 3D framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02374E
_journal_year                    2023
_chemical_formula_sum            'Al4 B14 Cs4 H4 K2 O32'
_chemical_formula_weight         1385.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-02-28 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0255(8)
_cell_length_b                   14.8843(11)
_cell_length_c                   9.9270(6)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0260
_cell_measurement_theta_min      4.8610
_cell_volume                     1776.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8915
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         3.421
_exptl_absorpt_coefficient_mu    4.510
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0654P)^2^+5.4051P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1883
_reflns_number_total             2174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02374e2.cif
_cod_data_source_block           qw
_cod_original_formula_sum        'H4 Al4 B14 Cs4 K2 O32'
_cod_database_code               7713760
_shelxl_version_number           2013-2
_shelx_res_checksum              52898