#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014747.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_2014747
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m7
_journal_page_last  m9
_publ_section_title
;
[\m-N,N'-Bis(2-aminoethyl)oxamidato(2-)]bis[(4,5-diazafluoren-9-
one)perchloratocopper(II)] 4,5-diazafluoren-9-one disolvate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Li, Yan-Ping'
  'Yang, Pin'
  'Huang, Zi-Xiang'
  'Xie, Fu-Xin'
_chemical_formula_moiety  'C28 H24 Cl2 Cu2 N8 O12 , 2C11 H6 N2 O'
_chemical_formula_sum  'C50 H36 Cl2 Cu2 N12 O14'
_chemical_formula_iupac
  '[Cu2 (C6 H12 N4 O2) (Cl O4)2 (C11 H6 N2 O)2] , 2C11 H6 N2 O'
_chemical_formula_weight  1226.89
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  26.59550(10)
_cell_length_b  11.4267(3)
_cell_length_c  16.5915(4)
_cell_angle_alpha  90.00
_cell_angle_beta  92.0530(10)
_cell_angle_gamma  90.00
_cell_volume  5038.90(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.617
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu 0.43625(2) 0.30356(7) 0.36580(4) 0.0443(3) Uani d . 1 . . Cu
  Cl 0.37123(7) 0.61062(16) 0.37323(11) 0.0655(5) Uani d D 1 . . Cl
  O1 0.4265(2) 0.0072(6) 0.6819(4) 0.1011(14) Uani d . 1 . . O
  O2 0.2717(3) 0.0619(7) 0.7278(3) 0.113(2) Uani d . 1 . . O
  O3 0.48910(14) 0.3153(4) 0.1440(2) 0.0470(10) Uani d . 1 . . O
  O4 0.3665(3) 0.7167(5) 0.3297(4) 0.101(2) Uani d . 1 . . O
  O5 0.3762(3) 0.6366(6) 0.4573(3) 0.105(2) Uani d . 1 . . O
  O6 0.3285(2) 0.5386(5) 0.3581(4) 0.100(2) Uani d . 1 . . O
  O7 0.4150(2) 0.5506(6) 0.3527(4) 0.1011(14) Uani d D 1 . . O
  N1 0.43899(17) 0.3101(5) 0.4869(3) 0.0466(12) Uani d . 1 . . N
  N2 0.44035(17) 0.0807(5) 0.4022(3) 0.0464(12) Uani d . 1 . . N
  N3 0.31471(19) 0.3246(5) 0.5198(3) 0.0532(13) Uani d . 1 . . N
  N4 0.31734(18) 0.0762(5) 0.4535(3) 0.0551(13) Uani d . 1 . . N
  N5 0.43539(16) 0.3079(4) 0.2505(3) 0.0414(11) Uani d . 1 . . N
  N6 0.36123(16) 0.2845(4) 0.3486(3) 0.0453(11) Uani d . 1 . . N
  H6A 0.3494 0.2323 0.3839 0.054 Uiso calc R 1 . . H
  H6B 0.3456 0.3534 0.3559 0.054 Uiso calc R 1 . . H
  C1 0.4357(2) 0.2068(6) 0.5227(3) 0.0455(14) Uani d . 1 . . C
  C2 0.4407(2) 0.4027(6) 0.5370(4) 0.0580(16) Uani d . 1 . . C
  H2B 0.4432 0.4772 0.5150 0.070 Uiso calc R 1 . . H
  C3 0.4389(3) 0.3919(8) 0.6203(4) 0.072(2) Uani d . 1 . . C
  H3A 0.4412 0.4584 0.6525 0.086 Uiso calc R 1 . . H
  C4 0.4338(3) 0.2834(7) 0.6555(4) 0.067(2) Uani d . 1 . . C
  H4A 0.4309 0.2752 0.7109 0.081 Uiso calc R 1 . . H
  C5 0.4332(2) 0.1879(6) 0.6049(3) 0.0544(16) Uani d . 1 . . C
  C6 0.4310(2) 0.0594(7) 0.6178(3) 0.0597(18) Uani d . 1 . . C
  C7 0.4354(2) 0.0035(6) 0.5373(3) 0.0502(15) Uani d . 1 . . C
  C8 0.4388(2) -0.1093(6) 0.5110(4) 0.0583(17) Uani d . 1 . . C
  H8A 0.4384 -0.1721 0.5467 0.070 Uiso calc R 1 . . H
  C9 0.4430(2) -0.1259(6) 0.4288(4) 0.0576(16) Uani d . 1 . . C
  H9A 0.4458 -0.2011 0.4080 0.069 Uiso calc R 1 . . H
  C10 0.4428(2) -0.0311(7) 0.3782(4) 0.0570(17) Uani d . 1 . . C
  H10A 0.4446 -0.0454 0.3232 0.068 Uiso calc R 1 . . H
  C11 0.4367(2) 0.0935(5) 0.4807(3) 0.0436(13) Uani d . 1 . . C
  C12 0.3044(2) 0.2281(6) 0.5596(4) 0.0512(16) Uani d . 1 . . C
  C13 0.3112(2) 0.4245(7) 0.5628(4) 0.0653(19) Uani d . 1 . . C
  H13A 0.3187 0.4945 0.5373 0.078 Uiso calc R 1 . . H
  C14 0.2972(3) 0.4295(8) 0.6415(5) 0.074(2) Uani d . 1 . . C
  H14A 0.2945 0.5014 0.6672 0.089 Uiso calc R 1 . . H
  C15 0.2872(2) 0.3267(9) 0.6825(4) 0.073(2) Uani d . 1 . . C
  H15A 0.2788 0.3276 0.7364 0.088 Uiso calc R 1 . . H
  C16 0.2903(2) 0.2235(7) 0.6403(4) 0.063(2) Uani d . 1 . . C
  C17 0.2824(3) 0.0996(8) 0.6624(4) 0.074(2) Uani d . 1 . . C
  C18 0.2924(2) 0.0308(7) 0.5880(4) 0.0634(18) Uani d . 1 . . C
  C19 0.2900(3) -0.0869(8) 0.5719(6) 0.082(2) Uani d . 1 . . C
  H19A 0.2809 -0.1411 0.6106 0.099 Uiso calc R 1 . . H
  C20 0.3022(3) -0.1205(8) 0.4942(6) 0.082(2) Uani d . 1 . . C
  H20A 0.3015 -0.1993 0.4802 0.098 Uiso calc R 1 . . H
  C21 0.3149(3) -0.0388(7) 0.4383(5) 0.0672(19) Uani d . 1 . . C
  H21A 0.3223 -0.0646 0.3869 0.081 Uiso calc R 1 . . H
  C22 0.3058(2) 0.1082(6) 0.5277(4) 0.0518(15) Uani d . 1 . . C
  C23 0.3519(2) 0.2427(7) 0.2648(4) 0.0606(17) Uani d . 1 . . C
  H23A 0.3172 0.2581 0.2480 0.073 Uiso calc R 1 . . H
  H23B 0.3574 0.1589 0.2624 0.073 Uiso calc R 1 . . H
  C24 0.3866(2) 0.3039(7) 0.2090(4) 0.0578(17) Uani d . 1 . . C
  H24A 0.3886 0.2611 0.1587 0.069 Uiso calc R 1 . . H
  H24B 0.3746 0.3824 0.1972 0.069 Uiso calc R 1 . . H
  C25 0.47855(19) 0.3115(5) 0.2183(3) 0.0385(12) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu 0.0404(4) 0.0619(5) 0.0311(4) 0.0001(3) 0.0068(3) 0.0009(3)
  Cl 0.0746(11) 0.0564(10) 0.0655(11) -0.0064(9) 0.0022(8) 0.0006(8)
  O1 0.106(3) 0.115(4) 0.084(3) 0.001(3) 0.014(2) 0.005(3)
  O2 0.121(5) 0.167(7) 0.051(3) -0.057(5) 0.012(3) 0.031(4)
  O3 0.037(2) 0.078(3) 0.0266(18) -0.0031(19) 0.0040(15) 0.0026(18)
  O4 0.147(6) 0.074(4) 0.079(4) -0.027(4) -0.030(4) 0.021(3)
  O5 0.163(7) 0.089(4) 0.063(4) -0.003(4) -0.002(4) 0.012(3)
  O6 0.074(4) 0.079(4) 0.146(6) -0.018(3) -0.009(4) 0.013(4)
  O7 0.106(3) 0.115(4) 0.084(3) 0.001(3) 0.014(2) 0.005(3)
  N1 0.039(3) 0.063(3) 0.038(3) 0.005(2) 0.0056(19) -0.004(2)
  N2 0.045(3) 0.062(3) 0.031(2) 0.003(2) 0.0024(19) -0.001(2)
  N3 0.046(3) 0.067(4) 0.048(3) -0.003(2) 0.008(2) -0.003(3)
  N4 0.044(3) 0.065(4) 0.056(3) 0.000(2) 0.006(2) 0.000(3)
  N5 0.032(2) 0.061(3) 0.032(2) -0.001(2) 0.0031(17) 0.000(2)
  N6 0.036(2) 0.056(3) 0.044(3) -0.005(2) 0.009(2) 0.000(2)
  C1 0.035(3) 0.072(4) 0.030(3) 0.003(3) 0.004(2) -0.001(3)
  C2 0.053(4) 0.064(4) 0.057(4) 0.005(3) 0.004(3) -0.014(3)
  C3 0.077(5) 0.091(6) 0.048(4) 0.016(4) 0.002(3) -0.025(4)
  C4 0.068(4) 0.099(6) 0.035(3) 0.014(4) 0.002(3) -0.011(4)
  C5 0.046(3) 0.083(5) 0.034(3) 0.001(3) 0.007(2) -0.006(3)
  C6 0.060(4) 0.099(6) 0.020(3) 0.002(4) 0.006(2) 0.014(3)
  C7 0.041(3) 0.068(4) 0.041(3) -0.006(3) 0.001(2) 0.008(3)
  C8 0.054(4) 0.065(5) 0.055(4) -0.006(3) -0.002(3) 0.014(3)
  C9 0.050(4) 0.058(4) 0.064(4) -0.006(3) -0.006(3) -0.005(3)
  C10 0.054(4) 0.079(5) 0.038(3) 0.003(3) -0.005(3) -0.008(3)
  C11 0.037(3) 0.062(4) 0.032(3) -0.003(3) 0.004(2) 0.002(3)
  C12 0.034(3) 0.079(5) 0.040(3) -0.002(3) 0.004(2) 0.001(3)
  C13 0.053(4) 0.080(5) 0.063(4) -0.004(3) 0.006(3) -0.016(4)
  C14 0.050(4) 0.092(6) 0.079(5) -0.013(4) 0.007(3) -0.032(5)
  C15 0.039(3) 0.133(8) 0.048(4) -0.010(4) 0.006(3) -0.023(5)
  C16 0.044(3) 0.107(6) 0.037(3) -0.017(4) 0.005(3) -0.005(4)
  C17 0.058(4) 0.115(7) 0.048(4) -0.020(4) -0.002(3) 0.018(4)
  C18 0.053(4) 0.079(5) 0.058(4) -0.007(3) -0.001(3) 0.014(4)
  C19 0.066(5) 0.087(6) 0.095(6) -0.005(4) 0.006(4) 0.038(5)
  C20 0.063(5) 0.071(5) 0.111(7) -0.002(4) 0.005(5) 0.004(5)
  C21 0.055(4) 0.076(5) 0.071(5) 0.000(4) 0.006(3) -0.008(4)
  C22 0.038(3) 0.075(5) 0.043(3) -0.005(3) 0.007(2) 0.005(3)
  C23 0.046(3) 0.086(5) 0.050(4) -0.015(3) 0.004(3) -0.009(3)
  C24 0.040(3) 0.097(5) 0.036(3) 0.001(3) 0.005(2) 0.000(3)
  C25 0.038(3) 0.044(3) 0.034(3) 0.001(2) 0.003(2) -0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu N5 . 1.914(4) y
  Cu O3 2_655 2.002(4) y
  Cu N1 . 2.009(5) y
  Cu N6 . 2.017(4) y
  Cu N2 . 2.619(5) y
  Cu O7 . 2.885(7) y
  Cl O7 . 1.404(6) y
  Cl O4 . 1.414(6) y
  Cl O6 . 1.418(6) y
  Cl O5 . 1.427(6) y
  O1 C6 . 1.229(8) ?
  O2 C17 . 1.210(8) ?
  O3 C25 . 1.274(6) ?
  O3 Cu 2_655 2.002(4) ?
  N1 C1 . 1.325(8) ?
  N1 C2 . 1.346(8) ?
  N2 C11 . 1.318(7) ?
  N2 C10 . 1.341(8) ?
  N3 C12 . 1.320(8) ?
  N3 C13 . 1.351(9) ?
  N4 C22 . 1.331(8) ?
  N4 C21 . 1.339(9) ?
  N5 C25 . 1.284(7) ?
  N5 C24 . 1.448(7) ?
  N6 C23 . 1.482(8) ?
  N6 H6A . 0.9000 ?
  N6 H6B . 0.9000 ?
  C1 C5 . 1.384(8) ?
  C1 C11 . 1.472(9) ?
  C2 C3 . 1.390(9) ?
  C2 H2B . 0.9300 ?
  C3 C4 . 1.379(11) ?
  C3 H3A . 0.9300 ?
  C4 C5 . 1.377(9) ?
  C4 H4A . 0.9300 ?
  C5 C6 . 1.485(10) ?
  C6 C7 . 1.489(9) ?
  C7 C8 . 1.365(9) ?
  C7 C11 . 1.393(8) ?
  C8 C9 . 1.386(9) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.370(9) ?
  C9 H9A . 0.9300 ?
  C10 H10A . 0.9300 ?
  C12 C16 . 1.405(8) ?
  C12 C22 . 1.469(10) ?
  C13 C14 . 1.370(10) ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.388(12) ?
  C14 H14A . 0.9300 ?
  C15 C16 . 1.376(11) ?
  C15 H15A . 0.9300 ?
  C16 C17 . 1.480(11) ?
  C17 C18 . 1.496(11) ?
  C18 C19 . 1.371(12) ?
  C18 C22 . 1.392(9) ?
  C19 C20 . 1.394(12) ?
  C19 H19A . 0.9300 ?
  C20 C21 . 1.367(11) ?
  C20 H20A . 0.9300 ?
  C21 H21A . 0.9300 ?
  C23 C24 . 1.503(9) ?
  C23 H23A . 0.9700 ?
  C23 H23B . 0.9700 ?
  C24 H24A . 0.9700 ?
  C24 H24B . 0.9700 ?
  C25 C25 2_655 1.524(10) ?
_cod_database_code 2014747