C−CN Bond Activation of Aromatic Nitriles and Fluxionality of the η2-Arene Intermediates: Experimental and Theoretical Investigations
Li, Ting; García, Juventino J.; Brennessel, William W.; Jones, William D.; Organometallics 29 (2010) 2430–; doi:10.1021/om100001m

data_4065558
_publ_section_title
;
 C&#x2212;CN Bond Activation of Aromatic Nitriles and Fluxionality of the
 \h2-Arene Intermediates: Experimental and Theoretical Investigations
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2430
_journal_paper_doi               10.1021/om100001m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C25 H39 N Ni P2'
_chemical_formula_sum            'C25 H39 N Ni P2'
_chemical_formula_weight         474.22
_chemical_name_common            (dippe)Ni(CN)(1-naphthyl)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.621(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5271(9)
_cell_length_b                   18.755(2)
_cell_length_c                   15.7321(17)
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.68
_cell_measurement_theta_min      2.55
_cell_volume                     2445.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16867
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.8349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
'Flack H D (1983), 3023 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4579
_reflns_number_total             6059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100001m_si_004.cif
_cod_data_source_block           jontl07_D13
_cod_database_code               4065558