Co−C Bond Homolysis: Reactivity Difference between Alkyl- and Benzylcobaloximes
Mandal, Debaprasad; Bhuyan, Mouchumi; Laskar, Moitree; Gupta, B. D.; Organometallics 26 (2007) 2795–; doi:10.1021/om070053q

data_4073074
_publ_section_title
;
 Co&#x2212;C Bond Homolysis:&#x00A0; Reactivity Difference between Alkyl-
 and Benzylcobaloximes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2795
_journal_paper_doi               10.1021/om070053q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C50 H56 Co1 N6 O4'
_chemical_formula_sum            'C50 H56 Co N6 O4'
_chemical_formula_weight         863.94
_chemical_name_common            'Cobalt(II) Mesitylglyoxime Pyridine'
_chemical_name_systematic
;
 trans-bis(dimesitylglyoximato)-(pyridine)-cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(18)
_cell_angle_beta                 98.012(15)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   12.128(2)
_cell_length_b                   31.999(9)
_cell_length_c                   12.130(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18
_cell_volume                     4661.5(17)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'diamond 2.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Mach2'
_diffrn_measurement_method       \q/2\q
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3213
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <0.05
_diffrn_standards_interval_time  1h
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   shelxa
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                1880
_reflns_number_total             3046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070053q-file001.cif
_cod_data_source_block           mest_py
_cod_original_cell_volume        4662(3)
_cod_database_code               4073074