Three mixed-alkaline-metal borates with {Li@B12Ox(OH)24−x} (x = 18, 22) clusters: from isolated oxoboron cluster to unusual layer
Qiu, Qi-Ming; Yang, Guo-Yu; CrystEngComm 23 (2021) 6518–6525; doi:10.1039/D1CE00910A

data_7243364
_publ_section_title
;
 Three mixed-alkaline-metal borates with {Li@B12Ox(OH)24&#x2212;x} (x =
 18, 22) clusters: from isolated oxoboron cluster to unusual layer
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6518
_journal_page_last               6525
_journal_paper_doi               10.1039/D1CE00910A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'B24 Cs10 H16 Li2 O50'
_chemical_formula_weight         2418.55
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.601
_cell_measurement_theta_min      1.658
_cell_volume                     2616.80(12)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
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_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
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_exptl_transmission_factor_min   0.822
_refine_diff_density_max         2.415
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0272P)^2^+30.3753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4458
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00910a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7243362--7243364.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243364
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              75406