1,4-Shifts in a Dinuclear Ni(I) Biarylyl Complex: A Mechanistic Study of C-H Bond Activation by Monovalent Nickel
Alana L. Keen; Meghan Doster; Samuel A. Johnson; Journal of the American Chemical Society 129 (2007) 810–819; doi:10.1021/ja067112w

data_4109032
_publ_section_title
;
 1,4-Shifts in a Dinuclear Ni(I) Biarylyl Complex: A Mechanistic Study of
 C-H Bond Activation by Monovalent Nickel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              810
_journal_page_last               819
_journal_paper_doi               10.1021/ja067112w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C30 H52 F4 Ni2 P4'
_chemical_formula_sum            'C30 H52 F4 Ni2 P4'
_chemical_formula_weight         730.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-08-31T16:28:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.576(2)
_cell_length_b                   28.862(3)
_cell_length_c                   13.9109(15)
_cell_measurement_reflns_used    8013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     6996.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39037
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+13.4442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                6758
_reflns_number_total             7946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067112wsi20061004_121642.cif
_cod_data_source_block           akfinals
_cod_database_code               4109032