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_4120569
_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         '2(C20 H32 N), Cl4 Co'
_chemical_formula_sum            'C40 H64 Cl4 Co N2'
_chemical_formula_weight         773.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.020(2)
_cell_length_b                   14.726(2)
_cell_length_c                   28.284(2)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5765
_cell_measurement_theta_min      2.156
_cell_volume                     4173.4(10)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78210
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.031
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 3019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8149
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0301P)^2^+0.3269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                7401
_reflns_number_total             8149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja4123285_si_004.cif
_cod_data_source_block           sad_a
_cod_database_code               4120569
_shelxl_version_number           2013-4
_shelx_res_checksum              3175
_shelx_hkl_checksum              75775