Temperature-Dependent Nuclearity in Bis(benzimidazoyl) Nickel Complexes and Their Catalysis toward Conjugate Addition of Thiophenols to α,β-Enones
Lee, Way-Zen; Wang, Tzu-Li; Tsang, Huan-Sheng; Liu, Cheng-Yuan; Chen, Chien-Tien; Kuo, Ting-Shen; Organometallics 28 (2009) 652–; doi:10.1021/om8009427

data_4068560
_publ_section_title
;
 Temperature-Dependent Nuclearity in Bis(benzimidazoyl) Nickel Complexes
 and Their Catalysis toward Conjugate Addition of Thiophenols to
 \a,\b-Enones
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              652
_journal_paper_doi               10.1021/om8009427
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C60 H74 Cl12 N10 Ni2 O6 S2'
_chemical_formula_weight         1638.23
_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                115.2590(10)
_cell_angle_beta                 92.7920(13)
_cell_angle_gamma                106.5790(13)
_cell_formula_units_Z            1
_cell_length_a                   12.0810(2)
_cell_length_b                   12.3990(2)
_cell_length_c                   13.7750(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1753.60(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21766
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0686P)^2^+8.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                5608
_reflns_number_total             6188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8009427_si_003.cif
_cod_data_source_block           3269
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068560