Nickel Complexes with Functional ZwitterionicN,O-Benzoquinonemonoimine-Type Ligands: Syntheses, Structures, and Catalytic Oligomerization of Ethylene
Yang, Qing-Zheng; Kermagoret, Anthony; Agostinho, Magno; Siri, Olivier; Braunstein, Pierre; Organometallics 25 (2006) 5518–; doi:10.1021/om060600s

data_4074375
_publ_section_title
;
 Nickel Complexes with Functional
 ZwitterionicN,O-Benzoquinonemonoimine-Type Ligands:&#x00A0; Syntheses,
 Structures, and Catalytic Oligomerization of Ethylene
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5518
_journal_paper_doi               10.1021/om060600s
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H46 N8 Ni O4, C H2 Cl2, H2 O'
_chemical_formula_sum            'C29 H50 Cl2 N8 Ni O5'
_chemical_formula_weight         720.38
_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                78.262(5)
_cell_angle_beta                 70.304(5)
_cell_angle_gamma                81.282(5)
_cell_formula_units_Z            2
_cell_length_a                   12.104(5)
_cell_length_b                   12.574(5)
_cell_length_c                   12.884(5)
_cell_measurement_reflns_used    24148
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1800.2(12)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16075
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         10478
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                6982
_reflns_number_total             10478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060600ssi20060704_071723.cif
_cod_data_source_block           welt47
_cod_database_code               4074375