New approaches to functionalization of the 1-carba-closo-decaborate anion
Shmalko, Akim; Cendoya, Paula; Anufriev, Sergey A.; Suponitsky, Kyrill; Gabel, Detlef; Sivaev, Igor B.; Chemical Communications  (2022) –; doi:10.1039/D1CC06395B

data_7129731
_publ_section_title
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 New approaches to functionalization of the 1-carba-closo-decaborate anion
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06395B
_journal_year                    2022
_chemical_formula_moiety         '2(C5 H17 B9 N3 O2 -), Na +, C16 H36 N +'
_chemical_formula_sum            'C26 H70 B18 N7 Na O4'
_chemical_formula_weight         762.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
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_cell_angle_alpha                67.2448(13)
_cell_angle_beta                 84.8064(16)
_cell_angle_gamma                76.0021(16)
_cell_formula_units_Z            2
_cell_length_a                   10.3657(5)
_cell_length_b                   15.3471(7)
_cell_length_c                   16.1581(7)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.36
_cell_volume                     2300.01(18)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25439
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_min         1.477
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0466P)^2^+0.9414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8193
_reflns_number_total             10157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06395b2.cif
_cod_data_source_block           siv50
_cod_database_code               7129731
_shelxl_version_number           2014/6
_shelx_res_checksum              42786