Arene-Bridged Salicylaldimine-Based Binuclear Neutral Nickel(II) Complexes: Synthesis and Ethylene Polymerization Activities
Chen, Qihui; Yu, Jing; Huang, Jiling; Organometallics 26 (2007) 617–; doi:10.1021/om060778e

data_4072544
_publ_section_title
;
 Arene-Bridged Salicylaldimine-Based Binuclear Neutral Nickel(II)
 Complexes:&#x00A0; Synthesis and Ethylene Polymerization Activities
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              617
_journal_paper_doi               10.1021/om060778e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C113 H104 N2 Ni2 O2 P2'
_chemical_formula_weight         1701.34
_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                66.805(2)
_cell_angle_beta                 88.652(2)
_cell_angle_gamma                83.274(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3718(12)
_cell_length_b                   20.898(2)
_cell_length_c                   21.720(2)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.259
_cell_measurement_theta_min      4.796
_cell_volume                     4710.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1426
_diffrn_reflns_av_sigmaI/netI    0.1822
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25971
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64310
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         18124
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                9008
_reflns_number_total             18124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060778esi20060826_043718.cif
_cod_data_source_block           cd25484
_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_sg_symbol_H-M      P-1
_cod_database_code               4072544