Stabilization of a cobalt-cobalt bond by two cyclic alkyl amino carbenes.
Mondal, Kartik Chandra; Samuel, Prinson P.; Roesky, Herbert W.; Carl, Elena; Herbst-Irmer, Regine; Stalke, Dietmar; Schwederski, Brigitte; Kaim, Wolfgang; Ungur, Liviu; Chibotaru, Liviu F.; Hermann, Markus; Frenking, Gernot; Journal of the American Chemical Society 136 (2014) 1770–1773; doi:10.1021/ja4123285

data_4120567
_publ_section_title
;
 Stabilization of a cobalt-cobalt bond by two cyclic alkyl amino carbenes.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/ja4123285
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         '(C40 H62 Cl Co N2) (c7 H8)'
_chemical_formula_sum            'C47 H70 Cl Co N2'
_chemical_formula_weight         757.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                104.34(2)
_cell_angle_beta                 95.28(2)
_cell_angle_gamma                105.55(2)
_cell_formula_units_Z            2
_cell_length_a                   9.683(2)
_cell_length_b                   11.794(2)
_cell_length_c                   19.932(2)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.302
_cell_measurement_theta_min      2.216
_cell_volume                     2093.8(7)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         1.070
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.686782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2008/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0126P)^2^+1.6670P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6702
_reflns_number_total             7693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja4123285_si_007.cif
_cod_data_source_block           twin5
_cod_database_code               4120567
_shelxl_version_number           2012-9
_shelx_res_checksum              99822
_shelx_hkl_checksum              6752