Intermolecular Methyl Group Exchange and Reversible P‒Me Bond Cleavage at Cobalt(III) Dimethyl Halide Species
Xu, Hongwei; Williard, Paul G.; Bernskoetter, Wesley H.; Organometallics 32 (2013) 798–; doi:10.1021/om3009537

data_4079835
_publ_section_title
;
 Intermolecular Methyl Group Exchange and Reversible P--Me Bond Cleavage
 at Cobalt(III) Dimethyl Halide Species
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              798
_journal_paper_doi               10.1021/om3009537
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C11 H33 Cl Co P3'
_chemical_formula_weight         352.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.563(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9411(10)
_cell_length_b                   15.5862(12)
_cell_length_c                   13.5476(11)
_cell_measurement_temperature    173.(2)
_cell_volume                     1887.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9096
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.4530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2255
_reflns_number_total             3496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009537_si_001.cif
_cod_data_source_block           I
_cod_database_code               4079835