#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070640.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_4070640
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         'C38 H40 N4'
_chemical_formula_sum            'C38 H40 N4'
_chemical_formula_weight         552.74
_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                81.832(12)
_cell_angle_beta                 66.426(7)
_cell_angle_gamma                74.004(9)
_cell_formula_units_Z            1
_cell_length_a                   8.483(5)
_cell_length_b                   9.652(5)
_cell_length_c                   10.570(7)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.122
_cell_measurement_theta_min      2.196
_cell_volume                     762.0(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3906
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        4.68
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.7062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                1838
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700901x-file001.cif
_cod_data_source_block           f70704b
_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               4070640
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
N1 N 0.2018(4) 0.7194(4) 0.5300(3) 0.0473(9) Uani 1 1 d .
H1 H 0.132(6) 0.747(5) 0.616(5) 0.064(13) Uiso 1 1 d .
N2 N 0.2562(4) 0.6008(4) 0.7485(3) 0.0441(8) Uani 1 1 d .
C1 C 0.3490(5) 0.6125(4) 0.5059(3) 0.0357(9) Uani 1 1 d .
C2 C 0.3766(5) 0.5460(4) 0.6349(3) 0.0354(8) Uani 1 1 d .
C3 C 0.5318(5) 0.4355(4) 0.6194(3) 0.0386(9) Uani 1 1 d .
H3 H 0.5528 0.3944 0.6980 0.046 Uiso 1 1 calc R
C4 C 0.1630(5) 0.8144(4) 0.4238(4) 0.0391(9) Uani 1 1 d .
C5 C 0.2656(5) 0.9120(4) 0.3578(4) 0.0474(10) Uani 1 1 d .
C6 C 0.2247(6) 1.0032(5) 0.2549(5) 0.0598(12) Uani 1 1 d .
H6 H 0.2944 1.0671 0.2058 0.072 Uiso 1 1 calc R
C7 C 0.0830(6) 0.9995(5) 0.2251(5) 0.0625(13) Uani 1 1 d .
H7 H 0.0569 1.0614 0.1565 0.075 Uiso 1 1 calc R
C8 C -0.0202(6) 0.9060(5) 0.2953(4) 0.0540(11) Uani 1 1 d .
H8 H -0.1170 0.9059 0.2747 0.065 Uiso 1 1 calc R
C9 C 0.0166(5) 0.8109(4) 0.3970(4) 0.0436(10) Uani 1 1 d .
C10 C 0.4125(6) 0.9259(5) 0.3960(5) 0.0677(14) Uani 1 1 d .
H10A H 0.3697 0.9355 0.4940 0.102 Uiso 1 1 calc R
H10B H 0.4536 1.0095 0.3491 0.102 Uiso 1 1 calc R
H10C H 0.5084 0.8414 0.3692 0.102 Uiso 1 1 calc R
C11 C -0.0968(6) 0.7074(5) 0.4724(5) 0.0655(13) Uani 1 1 d .
H11A H -0.0257 0.6104 0.4571 0.098 Uiso 1 1 calc R
H11B H -0.1900 0.7210 0.4388 0.098 Uiso 1 1 calc R
H11C H -0.1474 0.7247 0.5694 0.098 Uiso 1 1 calc R
C12 C 0.2661(4) 0.5569(4) 0.8801(3) 0.0389(9) Uani 1 1 d .
C13 C 0.3002(5) 0.6554(4) 0.9449(4) 0.0430(10) Uani 1 1 d .
C14 C 0.2953(5) 0.6231(5) 1.0782(4) 0.0476(10) Uani 1 1 d .
H14 H 0.3197 0.6869 1.1221 0.057 Uiso 1 1 calc R
C15 C 0.2549(6) 0.4983(5) 1.1456(4) 0.0545(12) Uani 1 1 d .
H15 H 0.2505 0.4781 1.2355 0.065 Uiso 1 1 calc R
C16 C 0.2211(5) 0.4030(5) 1.0817(4) 0.0523(11) Uani 1 1 d .
H16 H 0.1940 0.3185 1.1292 0.063 Uiso 1 1 calc R
C17 C 0.2262(5) 0.4288(4) 0.9472(4) 0.0431(9) Uani 1 1 d .
C18 C 0.3458(7) 0.7930(5) 0.8707(5) 0.0632(13) Uani 1 1 d .
H18A H 0.4500 0.7702 0.7882 0.095 Uiso 1 1 calc R
H18B H 0.3676 0.8459 0.9299 0.095 Uiso 1 1 calc R
H18C H 0.2489 0.8504 0.8469 0.095 Uiso 1 1 calc R
C19 C 0.1866(6) 0.3230(5) 0.8811(5) 0.0600(12) Uani 1 1 d .
H19A H 0.1085 0.3734 0.8354 0.090 Uiso 1 1 calc R
H19B H 0.1310 0.2571 0.9505 0.090 Uiso 1 1 calc R
H19C H 0.2949 0.2704 0.8149 0.090 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'
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
C1 N1 C4 123.4(3) . .
C2 N2 C12 122.9(3) . .
N1 C1 C3 126.4(3) . 2_666
N1 C1 C2 113.4(3) . .
C3 C1 C2 120.2(3) 2_666 .
N2 C2 C3 127.3(3) . .
N2 C2 C1 115.1(3) . .
C3 C2 C1 117.5(3) . .
C1 C3 C2 122.3(3) 2_666 .
C5 C4 C9 122.5(3) . .
C5 C4 N1 118.9(4) . .
C9 C4 N1 118.5(4) . .
C4 C5 C6 117.6(4) . .
C4 C5 C10 122.7(4) . .
C6 C5 C10 119.7(4) . .
C7 C6 C5 120.7(4) . .
C8 C7 C6 120.5(4) . .
C7 C8 C9 121.1(4) . .
C8 C9 C4 117.4(4) . .
C8 C9 C11 120.6(4) . .
C4 C9 C11 122.0(3) . .
C17 C12 C13 121.3(3) . .
C17 C12 N2 121.7(4) . .
C13 C12 N2 116.7(3) . .
C14 C13 C12 118.8(4) . .
C14 C13 C18 120.2(4) . .
C12 C13 C18 121.0(3) . .
C15 C14 C13 120.4(4) . .
C16 C15 C14 120.3(4) . .
C15 C16 C17 121.8(4) . .
C12 C17 C16 117.3(4) . .
C12 C17 C19 122.3(4) . .
C16 C17 C19 120.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.341(4) .
N1 C4 1.431(4) .
N2 C2 1.291(4) .
N2 C12 1.424(4) .
C1 C3 1.355(5) 2_666
C1 C2 1.500(4) .
C2 C3 1.415(5) .
C3 C1 1.355(5) 2_666
C4 C5 1.382(6) .
C4 C9 1.390(5) .
C5 C6 1.393(6) .
C5 C10 1.498(6) .
C6 C7 1.369(6) .
C7 C8 1.363(6) .
C8 C9 1.387(5) .
C9 C11 1.499(6) .
C12 C17 1.392(5) .
C12 C13 1.397(5) .
C13 C14 1.387(5) .
C13 C18 1.507(6) .
C14 C15 1.366(6) .
C15 C16 1.364(6) .
C16 C17 1.393(5) .
C17 C19 1.491(6) .
