Formal loss of an H radical by a cobalt complex via metal-ligand cooperation
Eugene Khaskin; Yael Diskin-Posner; Lev Weiner; Gregory Leitus; David Milstein; Chem.Commun. 49 (2013) 2771–; doi:10.1039/c3cc39049g

data_7109021
_publ_section_title
;
 Formal loss of an H radical by a cobalt complex via metal-ligand
 cooperation
;
_journal_name_full               Chem.Commun.
_journal_page_first              2771
_journal_paper_doi               10.1039/c3cc39049g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C24 H46 Co N P2, I'
_chemical_formula_sum            'C24 H46 Co I N P2'
_chemical_formula_weight         596.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.304(2)
_cell_angle_beta                 76.195(2)
_cell_angle_gamma                88.421(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2349(3)
_cell_length_b                   12.3743(4)
_cell_length_c                   14.5566(5)
_cell_measurement_reflns_used    23965
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.5495
_cell_volume                     1378.42(8)
_computing_cell_refinement       'APEX - 2'
_computing_data_collection       'APEX - 2'
_computing_data_reduction        'APEX - 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX - II Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24085
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.4273
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.9596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                5573
_reflns_number_total             6937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39049g.txt
_cod_data_source_block           m1188
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109021