Influence of Steric and Electronic Perturbations on the Polymerization Activities of α-Iminocarboxamide Nickel Complexes
Azoulay, Jason D.; Itigaki, Koji; Wu, Guang; Bazan, Guillermo C.; Organometallics 27 (2008) 2273–; doi:10.1021/om8000263

data_4071191
_publ_section_title
;
 Influence of Steric and Electronic Perturbations on the Polymerization
 Activities of \a-Iminocarboxamide Nickel Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2273
_journal_paper_doi               10.1021/om8000263
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C39 H57 N2 Ni O P'
_chemical_formula_weight         659.55
_chemical_name_systematic
; 
 [N-(2,6-diisopropylphenyl)-2-(2,6-diisopropylphenylimino)-3-
methylbutanamidato-k2N,O](n1-CH2Ph)(PMe3)nickel. 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.578(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.716(3)
_cell_length_b                   20.040(7)
_cell_length_c                   19.496(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3732(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scan'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28366
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4507
_reflns_number_total             7841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8000263-file002.cif
_cod_data_source_block           isproppm
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4071191