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_4080786
_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            'C115 H152 N8 Ni2'
_chemical_formula_weight         1763.87
_chemical_name_systematic
; 
 ? 
;
_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                77.063(3)
_cell_angle_beta                 80.344(3)
_cell_angle_gamma                73.745(2)
_cell_formula_units_Z            2
_cell_length_a                   17.8048(13)
_cell_length_b                   17.9580(14)
_cell_length_c                   18.3954(14)
_cell_measurement_temperature    100(2)
_cell_volume                     5468.5(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            117151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.9084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         19045
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1016P)^2^+7.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                13748
_reflns_number_total             19045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400187v_si_003.cif
_cod_data_source_block           sg44_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080786