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_4080783
_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            'C11 H11 N2'
_chemical_formula_weight         171.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.784(7)
_cell_angle_beta                 77.753(6)
_cell_angle_gamma                73.444(7)
_cell_formula_units_Z            2
_cell_length_a                   6.5272(11)
_cell_length_b                   7.3600(8)
_cell_length_c                   9.8971(11)
_cell_measurement_temperature    100(2)
_cell_volume                     436.59(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10218
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0472P)^2^+0.9254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                1262
_reflns_number_total             1477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400187v_si_003.cif
_cod_data_source_block           sg79final
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080783