Distorted commo-Cobaltacarboranes Based on the 5,6-Dicarba-nido-decaborane(12): The First Bimetal Cobalt-Copper Zwitterion-Containing Cluster with Four (B-H)<sub>4</sub>···Cu Bonds Not Showing Fluxional Behavior in Solution.
Balagurova, Elena V.; Pisareva, Irina V.; Smol'yakov, Alexander F.; Dolgushin, Fedor M.; Godovikov, Ivan A.; Chizhevsky, Igor T.; Inorganic chemistry 55 (2016) 11193–11200; doi:10.1021/acs.inorgchem.6b01823

data_4348911
_publ_section_title
;
 Distorted commo-Cobaltacarboranes Based on the
 5,6-Dicarba-nido-decaborane(12): The First Bimetal Cobalt-Copper
 Zwitterion-Containing Cluster with Four
 (B-H)<sub>4</sub>&#x00B7;&#x00B7;&#x00B7;Cu Bonds Not Showing Fluxional
 Behavior in Solution.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11193
_journal_page_last               11200
_journal_paper_doi               10.1021/acs.inorgchem.6b01823
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H35 B16 Co Cu P, C6 H6'
_chemical_formula_sum            'C28 H41 B16 Co Cu P'
_chemical_formula_weight         704.01
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.7780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3124(5)
_cell_length_b                   29.0028(14)
_cell_length_c                   12.2419(6)
_cell_measurement_reflns_used    8671
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     3466.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44020
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0436P)^2^+9.4250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             7540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01823_si_002.cif
_cod_data_source_block           cocu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348911
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              1920
_shelx_hkl_checksum              55795