A simple and efficient method to synthesize metal salts of M<sub>2</sub>[<i>trans</i>-B<sub>20</sub>H<sub>18</sub>] (M = Li, Na, K, and Cu).
Yin, Xin-Ru; Lu, Zhi-Wei; Chen, Xi-Meng; He, Li-Qing; Chen, Xuenian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13929–13933; doi:10.1039/d5dt01718a

data_7719551
_publ_section_title
;
 A simple and efficient method to synthesize metal salts of
 M<sub>2</sub>[<i>trans</i>-B<sub>20</sub>H<sub>18</sub>] (M = Li, Na, K,
 and Cu).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13929
_journal_page_last               13933
_journal_paper_doi               10.1039/d5dt01718a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C4 H24 B20 Cu2 N2'
_chemical_formula_sum            'C4 H24 B20 Cu2 N2'
_chemical_formula_weight         443.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6253(3)
_cell_length_b                   10.3374(3)
_cell_length_c                   9.7177(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.463
_cell_measurement_theta_min      2.808
_cell_volume                     1023.34(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.943
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6524.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0915P)^2^+1.4276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01718a2.cif
_cod_data_source_block           a_a_CCDC1
_cod_database_code               7719551
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C)
2.b Boron cage BH refined with riding coordinates:
 B004(H004), B005(H005), B008(H008), B009(H009), B00B(H00D), B00D(H00F),
 B00E(H00G)
;
_shelx_res_checksum              40049
_olex2_submission_special_instructions 'No special instructions were received'