Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in Three States of Charge
Grant W. Margulieux; Nils Weidemann; David C. Lacy; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa; Journal of the American Chemical Society 132 (2010) 5033–5035; doi:10.1021/ja1012382

data_4102255
_publ_section_title
;
 Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in
 Three States of Charge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5033
_journal_page_last               5035
_journal_paper_doi               10.1021/ja1012382
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C142 H136 B Co F24 N4'
_chemical_formula_weight         2424.29
_chemical_name_common            '[Co(CNArMes2)4]BArF4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.523(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.924(17)
_cell_length_b                   15.161(9)
_cell_length_c                   31.86(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.16
_cell_volume                     12590(13)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            56076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         11674
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+22.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                6671
_reflns_number_total             11674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1012382_si_002_6.cif
_cod_data_source_block           JFig252
_cod_original_cell_volume        12589(13)
_cod_database_code               4102255