A Strange Nickel(I)−Nickel(0) Binuclear Complex and Its Unexpected Ethylene Oligomerization
Weng, Zhiqiang; Teo, Shihui; Liu, Zhi-Pan; Hor, T. S. Andy; Organometallics 26 (2007) 2950–; doi:10.1021/om0701322

data_4073170
_publ_section_title
;
 A Strange Nickel(I)&#x2212;Nickel(0) Binuclear Complex and Its Unexpected
 Ethylene Oligomerization
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2950
_journal_paper_doi               10.1021/om0701322
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C65 H54 Cl3 F10 Fe2 N2 Ni2 P2'
_chemical_formula_weight         1450.51
_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                100.472(3)
_cell_angle_beta                 106.307(3)
_cell_angle_gamma                90.936(4)
_cell_formula_units_Z            2
_cell_length_a                   12.867(2)
_cell_length_b                   14.027(2)
_cell_length_c                   17.800(3)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.21
_cell_volume                     3024.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.2140
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.457
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9040
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                4297
_reflns_number_total             9040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701322-file002.cif
_cod_data_source_block           5429
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3024.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073170