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_4348910
_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         'C24 H20 P, C4 H20 B16 Co, 1.5(C6 H6)'
_chemical_formula_sum            'C37 H49 B16 Co P'
_chemical_formula_weight         756.62
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.610(2)
_cell_length_b                   13.0050(15)
_cell_length_c                   19.064(2)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.50
_cell_volume                     4033.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0785
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37089
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.818
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0852
_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^)+(0.0409P)^2^+4.7142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5575
_reflns_number_total             7897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01823_si_002.cif
_cod_data_source_block           copph4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348910
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              72090
_shelx_hkl_checksum              44259