Activation of sp3Carbon−Hydrogen Bonds by Cobalt and Iron Complexes and Subsequent C−C Bond Formation
Xu, Guoqiang; Sun, Hongjian; Li, Xiaoyan; Organometallics 28 (2009) 6090–; doi:10.1021/om9007218

data_4083453
_publ_section_title
;
 Activation of sp3Carbon&#x2212;Hydrogen Bonds by Cobalt and Iron
 Complexes and Subsequent C&#x2212;C Bond Formation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6090
_journal_paper_doi               10.1021/om9007218
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C31 H37 Co I O2 P3'
_chemical_formula_weight         720.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   20.7214(10)
_cell_length_b                   20.7214(10)
_cell_length_c                   39.396(4)
_cell_measurement_temperature    273(2)
_cell_volume                     14649.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            30111
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.648
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6552.0
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.879(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.625
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                6878
_reflns_number_total             9906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3.cif
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4083453