Dinuclear Nickel Complexes with Bidentate N,O Ligands: Synthesis, Structure, and Catalytic Oligomerization of Ethylene
Fredy Speiser; Pierre Braunstein; Lucien Saussine; Inorganic Chemistry 43 (2004) 4234–4240; doi:10.1021/ic049921r

data_4311310
_publ_contact_author_address
;
Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241322
_publ_contact_author_name
;
Pierre BRAUNSTEIN
;
_publ_contact_author_phone       0390241308
_publ_section_title
;
 Dinuclear Nickel Complexes with Bidentate N,O Ligands: Synthesis,
 Structure, and Catalytic Oligomerization of Ethylene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4234
_journal_page_last               4240
_journal_paper_doi               10.1021/ic049921r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C32 H60 Cl2 N4 Ni2 O8, 2 Cl'
_chemical_formula_sum            'C32 H60 Cl4 N4 Ni2 O8'
_chemical_formula_weight         888.06
_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_date             10-11-03
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.896(5)
_cell_angle_beta                 64.424(5)
_cell_angle_gamma                76.629(5)
_cell_formula_units_Z            1
_cell_length_a                   10.018(5)
_cell_length_b                   10.698(5)
_cell_length_c                   11.480(5)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1061.4(9)
_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    'ATOMS V6 (Dowty, 2001)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6130
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4056
_reflns_number_total             6129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049921rsi20040513_090931.cif
_cod_data_source_block           cristal
_cod_database_code               4311310