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_4068559
_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_moiety         'C20 H27 Cl2 N5 Ni O2'
_chemical_formula_sum            'C20 H27 Cl2 N5 Ni O2'
_chemical_formula_weight         499.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 104.592(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5208(19)
_cell_length_b                   8.1518(10)
_cell_length_c                   26.366(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2812.3(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17816
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1965P)^2^+10.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2864
_reflns_number_gt                3793
_reflns_number_total             4917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8009427_si_002.cif
_cod_data_source_block           a8481
_cod_original_cell_volume        2812.3(6)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4068559