Two alkali metal borates built by {Li@B<sub>14</sub>} and {B<sub>15</sub>} cluster units.
Li, Ming-Zhao; Qin, Dan; Chen, Juan; Wei, Qi; Yang, Guo-Yu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15468–15473; doi:10.1039/d5dt02076j

data_7719485
_publ_section_title
;
 Two alkali metal borates built by {Li@B<sub>14</sub>} and
 {B<sub>15</sub>} cluster units.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15468
_journal_page_last               15473
_journal_paper_doi               10.1039/d5dt02076j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'B14 H10 K7 Li O30'
_chemical_formula_sum            'B14 H10 K7 Li O30'
_chemical_formula_weight         922.06
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_audit_update_record
;
2025-05-26 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.160(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9860(17)
_cell_length_b                   9.6667(14)
_cell_length_c                   15.594(3)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9760
_cell_measurement_theta_min      4.0300
_cell_volume                     1354.3(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.342
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2162
_reflns_number_total             3379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02076j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7719485--7719486.cif.'
_cod_original_formula_sum        'H10 B14 K7 Li O30'
_cod_database_code               7719485
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Restrained distances
 O12-H12
 0.85 with sigma of 0.02
;
_shelx_res_checksum              98394
_shelx_hkl_checksum              58045
_olex2_submission_special_instructions 'No special instructions were received'