Binuclear Nickel and Copper Complexes with Bridging 2,5-Diamino-1,4-benzoquinonediimines: Synthesis, Structures, and Catalytic Olefin Polymerization
Huang, Yuan-Biao; Tang, Guang-Rong; Jin, Gui-Ying; Jin, Guo-Xin; Organometallics 27 (2008) 259–; doi:10.1021/om700901x

data_4070641
_publ_section_title
;
 Binuclear Nickel and Copper Complexes with Bridging
 2,5-Diamino-1,4-benzoquinonediimines: Synthesis, Structures, and
 Catalytic Olefin Polymerization
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              259
_journal_paper_doi               10.1021/om700901x
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C44 H48 N4 Ni2 O6'
_chemical_formula_sum            'C44 H48 N4 Ni2 O6'
_chemical_formula_weight         846.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 128.656(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.63(3)
_cell_length_b                   7.308(9)
_cell_length_c                   16.31(2)
_cell_measurement_reflns_used    305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.675
_cell_measurement_theta_min      2.998
_cell_volume                     2199(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1778
_diffrn_reflns_av_sigmaI/netI    0.2407
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3794
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        15.70
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2626
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3082
_refine_ls_wR_factor_ref         0.3778
_reflns_number_gt                762
_reflns_number_total             2077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700901x-file002.cif
_cod_data_source_block           f70528c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2200(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4070641