#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4070643
loop_
_publ_author_name
'Huang, Yuan-Biao'
'Tang, Guang-Rong'
'Jin, Gui-Ying'
'Jin, Guo-Xin'
_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         'C48 H52 Cu2 N4 O4'
_chemical_formula_sum            'C48 H52 Cu2 N4 O4'
_chemical_formula_weight         876.02
_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                114.828(6)
_cell_angle_beta                 99.704(6)
_cell_angle_gamma                90.174(6)
_cell_formula_units_Z            1
_cell_length_a                   7.688(3)
_cell_length_b                   11.813(5)
_cell_length_c                   13.804(5)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.946
_cell_measurement_theta_min      3.011
_cell_volume                     1117.7(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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5588
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        5.49
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.8647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2998
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700901x-file004.cif
_cod_data_source_block           f70409c
_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        1117.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.64501(7) 0.77460(4) 0.73393(3) 0.04471(19) Uani 1 1 d .
N1 N 0.5349(4) 0.7654(3) 0.8466(2) 0.0417(7) Uani 1 1 d .
N2 N 0.6322(4) 0.9526(3) 0.8175(2) 0.0442(8) Uani 1 1 d .
O1 O 0.6589(4) 0.5982(2) 0.6600(2) 0.0514(7) Uani 1 1 d .
O2 O 0.7481(4) 0.8060(3) 0.6309(2) 0.0615(8) Uani 1 1 d .
C1 C 0.5146(5) 0.8739(3) 0.9246(3) 0.0385(8) Uani 1 1 d .
C2 C 0.5750(5) 0.9848(3) 0.9081(3) 0.0367(8) Uani 1 1 d .
C3 C 0.5599(5) 1.1046(3) 0.9836(3) 0.0408(9) Uani 1 1 d .
H3 H 0.6000 1.1726 0.9735 0.049 Uiso 1 1 calc R
C4 C 0.4602(5) 0.6524(3) 0.8453(3) 0.0453(10) Uani 1 1 d .
C5 C 0.5753(7) 0.5758(4) 0.8740(3) 0.0570(11) Uani 1 1 d .
C6 C 0.5011(9) 0.4640(4) 0.8667(4) 0.0820(16) Uani 1 1 d .
H6 H 0.5740 0.4116 0.8865 0.098 Uiso 1 1 calc R
C7 C 0.3276(10) 0.4302(5) 0.8319(5) 0.096(2) Uani 1 1 d .
H7 H 0.2826 0.3545 0.8271 0.116 Uiso 1 1 calc R
C8 C 0.2157(8) 0.5050(5) 0.8033(4) 0.0847(18) Uani 1 1 d .
H8 H 0.0953 0.4804 0.7800 0.102 Uiso 1 1 calc R
C9 C 0.2814(6) 0.6192(4) 0.8088(3) 0.0593(12) Uani 1 1 d .
C10 C 0.7651(7) 0.6110(5) 0.9133(5) 0.0831(16) Uani 1 1 d .
H10A H 0.8167 0.6195 0.8578 0.125 Uiso 1 1 calc R
H10B H 0.8200 0.5473 0.9308 0.125 Uiso 1 1 calc R
H10C H 0.7833 0.6891 0.9770 0.125 Uiso 1 1 calc R
C11 C 0.1622(7) 0.7017(5) 0.7765(4) 0.0827(16) Uani 1 1 d .
H11A H 0.1993 0.7876 0.8245 0.124 Uiso 1 1 calc R
H11B H 0.0429 0.6830 0.7808 0.124 Uiso 1 1 calc R
H11C H 0.1676 0.6875 0.7033 0.124 Uiso 1 1 calc R
C12 C 0.6911(6) 1.0466(3) 0.7868(3) 0.0506(10) Uani 1 1 d .
C13 C 0.8647(6) 1.0942(4) 0.8188(4) 0.0591(11) Uani 1 1 d .
C14 C 0.9133(8) 1.1787(5) 0.7819(5) 0.0856(16) Uani 1 1 d .
H14 H 1.0291 1.2151 0.8049 0.103 Uiso 1 1 calc R
C15 C 0.8020(10) 1.2106(6) 0.7149(6) 0.0939(19) Uani 1 1 d .
H15 H 0.8410 1.2673 0.6911 0.113 Uiso 1 1 calc R
C16 C 0.6370(10) 1.1623(6) 0.6821(5) 0.0947(19) Uani 1 1 d .
H16 H 0.5620 1.1853 0.6343 0.114 Uiso 1 1 calc R
C17 C 0.5679(7) 1.0762(5) 0.7166(4) 0.0667(13) Uani 1 1 d .
C18 C 0.9876(7) 1.0563(6) 0.8918(5) 0.099(2) Uani 1 1 d .
H18A H 0.9834 1.1110 0.9659 0.149 Uiso 1 1 calc R
H18B H 1.1057 1.0614 0.8791 0.149 Uiso 1 1 calc R
H18C H 0.9536 0.9718 0.8779 0.149 Uiso 1 1 calc R
C19 C 0.3900(7) 1.0164(7) 0.6753(6) 0.109(2) Uani 1 1 d .
H19A H 0.3944 0.9272 0.6456 0.164 Uiso 1 1 calc R
H19B H 0.3332 1.0394 0.6195 0.164 Uiso 1 1 calc R
H19C H 0.3243 1.0428 0.7333 0.164 Uiso 1 1 calc R
C20 C 0.7130(7) 0.4032(4) 0.5331(4) 0.0659(12) Uani 1 1 d .
H20A H 0.7974 0.3832 0.5821 0.099 Uiso 1 1 calc R
H20B H 0.7420 0.3662 0.4619 0.099 Uiso 1 1 calc R
H20C H 0.5965 0.3711 0.5303 0.099 Uiso 1 1 calc R
C21 C 0.7179(5) 0.5424(4) 0.5723(3) 0.0467(10) Uani 1 1 d .
C22 C 0.7806(5) 0.5985(4) 0.5150(3) 0.0503(10) Uani 1 1 d .
H22 H 0.8176 0.5476 0.4509 0.060 Uiso 1 1 calc R
C23 C 0.7925(5) 0.7258(4) 0.5462(3) 0.0495(10) Uani 1 1 d .
C24 C 0.8704(8) 0.7826(5) 0.4814(4) 0.0819(16) Uani 1 1 d .
H24A H 0.7920 0.8398 0.4685 0.123 Uiso 1 1 calc R
H24B H 0.8856 0.7173 0.4132 0.123 Uiso 1 1 calc R
H24C H 0.9832 0.8265 0.5215 0.123 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O1 92.47(11) . .
O2 Cu1 N1 172.56(12) . .
O1 Cu1 N1 94.91(12) . .
O2 Cu1 N2 90.69(12) . .
O1 Cu1 N2 176.39(12) . .
N1 Cu1 N2 81.96(12) . .
C1 N1 C4 119.1(3) . .
C1 N1 Cu1 115.1(2) . .
C4 N1 Cu1 125.4(2) . .
C2 N2 C12 120.4(3) . .
C2 N2 Cu1 116.0(2) . .
C12 N2 Cu1 123.5(2) . .
C21 O1 Cu1 125.6(3) . .
C23 O2 Cu1 126.9(3) . .
N1 C1 C3 127.4(3) . 2_677
N1 C1 C2 113.9(3) . .
C3 C1 C2 118.7(3) 2_677 .
N2 C2 C3 127.3(3) . .
N2 C2 C1 112.7(3) . .
C3 C2 C1 119.9(3) . .
C2 C3 C1 121.4(3) . 2_677
C9 C4 C5 122.2(4) . .
C9 C4 N1 119.4(4) . .
C5 C4 N1 118.2(4) . .
C6 C5 C4 117.1(5) . .
C6 C5 C10 120.5(5) . .
C4 C5 C10 122.3(4) . .
C7 C6 C5 121.7(6) . .
C6 C7 C8 121.1(5) . .
C7 C8 C9 120.4(5) . .
C4 C9 C8 117.6(5) . .
C4 C9 C11 121.0(4) . .
C8 C9 C11 121.4(5) . .
C13 C12 C17 123.1(4) . .
C13 C12 N2 120.2(4) . .
C17 C12 N2 116.5(4) . .
C12 C13 C14 116.9(5) . .
C12 C13 C18 119.8(4) . .
C14 C13 C18 123.3(5) . .
C15 C14 C13 122.7(5) . .
C16 C15 C14 120.3(5) . .
C15 C16 C17 122.8(5) . .
C12 C17 C16 114.1(5) . .
C12 C17 C19 122.6(4) . .
C16 C17 C19 123.1(5) . .
O1 C21 C22 125.8(4) . .
O1 C21 C20 113.8(4) . .
C22 C21 C20 120.4(4) . .
C21 C22 C23 124.1(4) . .
O2 C23 C22 125.0(4) . .
O2 C23 C24 113.5(4) . .
C22 C23 C24 121.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.899(3) .
Cu1 O1 1.910(3) .
Cu1 N1 1.932(3) .
Cu1 N2 1.940(3) .
N1 C1 1.313(4) .
N1 C4 1.444(4) .
N2 C2 1.300(4) .
N2 C12 1.440(5) .
O1 C21 1.274(4) .
O2 C23 1.261(4) .
C1 C3 1.405(4) 2_677
C1 C2 1.506(5) .
C2 C3 1.381(5) .
C3 C1 1.405(4) 2_677
C4 C9 1.377(6) .
C4 C5 1.395(6) .
C5 C6 1.393(6) .
C5 C10 1.462(7) .
C6 C7 1.337(8) .
C7 C8 1.364(8) .
C8 C9 1.406(7) .
C9 C11 1.490(7) .
C12 C13 1.372(6) .
C12 C17 1.391(6) .
C13 C14 1.373(6) .
C13 C18 1.472(7) .
C14 C15 1.325(8) .
C15 C16 1.313(8) .
C16 C17 1.427(7) .
C17 C19 1.445(7) .
C20 C21 1.497(5) .
C21 C22 1.365(6) .
C22 C23 1.377(6) .
C23 C24 1.513(6) .
