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_7243362
_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            'C2 H6 B12 K Li Na8 O30'
_chemical_formula_weight         869.75
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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
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_cell_angle_gamma                120
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.46
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_cell_volume                     1879.70(13)
_computing_cell_refinement       'Bruker SAINT'
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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 0.946
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_theta_min         2.597
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
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_exptl_crystal_size_mid          0.080
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0356
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+5.2306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1238
_reflns_number_total             1325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00910a2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7243362--7243364.cif.'
_cod_original_cell_volume        1879.70(16)
_cod_database_code               7243362
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              80630