C-H Activation of Acetonitrile at Nickel: Ligand Flip and Conversion of N-Bound Acetonitrile into a C-Bound Cyanomethyl Ligand
Anna Magdalena Oertel; Vincent Ritleng; Michael J. Chetcuti; Luis F. Veiros; Journal of the American Chemical Society 132 (2010) 13588–13589; doi:10.1021/ja105368p

data_4103146
_publ_contact_author_address
;
Laboratoire de Chimie Organometallique Appliquee, UMR CNRS 7509 
Ecole Europeenne de Chimie, Polymeres et Materiaux
Universite de Strasbourg
25 rue Becquerel, 67087 Strasbourg France
;
_publ_contact_author_email       michael.chetcuti@unistra.fr
_publ_contact_author_fax         33368852742
_publ_contact_author_name        'Michael J. Chetcuti'
_publ_contact_author_phone       '33 368852631'
_publ_section_title
;
 C-H Activation of Acetonitrile at Nickel: Ligand Flip and Conversion of
 N-Bound Acetonitrile into a C-Bound Cyanomethyl Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13588
_journal_page_last               13589
_journal_paper_doi               10.1021/ja105368p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C28 H31 N3 Ni'
_chemical_formula_sum            'C28 H31 N3 Ni'
_chemical_formula_weight         468.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-04-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0902(4)
_cell_length_b                   11.4279(5)
_cell_length_c                   16.0073(6)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2421.63(16)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14183
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0335P)^2^+1.1723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                4135
_reflns_number_total             5541
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja105368p_si_004.cif
_cod_data_source_block           chet22
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103146