Steric and Electronic Effects in the Formation and Carbon Disulfide Reactivity of Dinuclear Nickel Complexes Supported by Bis(iminopyridine) Ligands
Bheemaraju, Amarnath; Beattie, Jeffrey W.; Tabasan, Erwyn G.; Martin, Philip D.; Lord, Richard L.; Groysman, Stanislav; Organometallics 32 (2013) 2952–; doi:10.1021/om400187v

data_4080785
_publ_section_title
;
 Steric and Electronic Effects in the Formation and Carbon Disulfide
 Reactivity of Dinuclear Nickel Complexes Supported by Bis(iminopyridine)
 Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2952
_journal_paper_doi               10.1021/om400187v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C37 H53 N2 Ni O'
_chemical_formula_weight         600.52
_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                 95.632(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.353(3)
_cell_length_b                   14.3771(15)
_cell_length_c                   10.0362(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3353.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54152
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5238
_reflns_number_total             7656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400187v_si_003.cif
_cod_data_source_block           sg64
_cod_original_cell_volume        3353.4(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4080785