Nickel(II) Complexes with Three-Dimensional Geometry α-Diimine Ligands: Synthesis and Catalytic Activity toward Copolymerization of Norbornene
Huo, Ping; Liu, Wanyun; He, Xiaohui; Wang, Hongming; Chen, Yiwang; Organometallics 32 (2013) 2291–; doi:10.1021/om300883h

data_4080161
_publ_section_title
;
 Nickel(II) Complexes with Three-Dimensional Geometry \a-Diimine Ligands:
 Synthesis and Catalytic Activity toward Copolymerization of Norbornene
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2291
_journal_paper_doi               10.1021/om300883h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2(C32 H26 Br4 N2 Ni), C H2 Cl2'
_chemical_formula_sum            'C65 H54 Br8 Cl2 N4 Ni2'
_chemical_formula_weight         1718.72
_chemical_name_systematic
; 
 ? 
;
_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                 103.93
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.787(4)
_cell_length_b                   41.362(19)
_cell_length_c                   18.251(8)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.761
_cell_measurement_theta_min      2.337
_cell_volume                     6438(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46499
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  0.4831
_exptl_absorpt_correction_T_min  0.3311
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         11950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+4.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                6827
_reflns_number_total             11950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300883h_si_002.cif
_cod_data_source_block           C4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080161