C‒CN Bond Activation of Acetonitrile using Cobalt(I)
Xu, Hongwei; Williard, Paul G.; Bernskoetter, Wesley H.; Organometallics 31 (2012) 1588–; doi:10.1021/om201270n

data_4076501
_publ_section_title
;
 C--CN Bond Activation of Acetonitrile using Cobalt(I)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1588
_journal_paper_doi               10.1021/om201270n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         '(Co 3+),(C3 H9 P)3,(C H3 1-)2,(C N 1-)'
_chemical_formula_sum            'C12 H33 Co N P3'
_chemical_formula_weight         343.23
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.203(5)
_cell_length_b                   12.279(5)
_cell_length_c                   12.413(5)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    193.(2)
_cell_measurement_theta_max      24.3246
_cell_measurement_theta_min      2.3331
_cell_volume                     1860.0(13)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex1 platform'
_diffrn_measurement_method       'profile from \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.580
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0533P)^2^+0.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3007
_reflns_number_total             3270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201270n_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        1860.0(12)
_cod_database_code               4076501