#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014659.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_2014659
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m98
_journal_page_last  m100
_publ_section_title
;
A three-dimensional supramolecular network built with the zigzag chain complex
tris(5-carboxy-1<i>H</i>-imidazole-4-carboxylato)copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bai, Yue-Ling'
  'Tao, Jun'
  'Huang, Rong-Bin'
  'Zheng, Lan-Sun'
_chemical_formula_moiety  'C10 H6 Cu N4 O8'
_chemical_formula_sum  'C10 H6 Cu N4 O8'
_chemical_formula_iupac  '[Cu (C10 H6 N4 O8)]'
_chemical_formula_weight  373.73
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.1120(10)
_cell_length_b  14.676(3)
_cell_length_c  12.145(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.65(3)
_cell_angle_gamma  90.00
_cell_volume  1259.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.972
_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
  Cu1 0.38859(5) 0.57768(3) 0.61124(3) 0.02405(12) Uani d . 1 . . Cu
  O1 0.5549(3) 0.61073(16) 0.49365(17) 0.0271(5) Uani d . 1 . . O
  O2 0.5450(3) 0.69413(16) 0.33820(17) 0.0297(5) Uani d . 1 . . O
  O3 0.2731(3) 0.77558(18) 0.20750(19) 0.0373(6) Uani d . 1 . . O
  H3 0.3585 0.7533 0.2502 0.045 Uiso calc R 1 . . H
  O4 -0.0463(3) 0.78344(16) 0.19586(19) 0.0364(6) Uani d . 1 . . O
  N1 -0.0564(3) 0.67896(18) 0.3874(2) 0.0271(6) Uani d . 1 . . N
  H1 -0.1691 0.6935 0.3595 0.033 Uiso calc R 1 . . H
  N3 0.1800(3) 0.62062(19) 0.4997(2) 0.0259(5) Uani d . 1 . . N
  C2 -0.0097(4) 0.6333(2) 0.4825(2) 0.0292(7) Uani d . 1 . . C
  H2 -0.0952 0.6134 0.5296 0.035 Uiso calc R 1 . . H
  C4 0.2560(4) 0.6611(2) 0.4129(2) 0.0222(6) Uani d . 1 . . C
  C5 0.1096(4) 0.6985(2) 0.3421(2) 0.0233(6) Uani d . 1 . . C
  C6 0.4674(4) 0.6563(2) 0.4138(2) 0.0233(6) Uani d . 1 . . C
  C7 0.1067(4) 0.7553(2) 0.2418(3) 0.0298(7) Uani d . 1 . . C
  O11 0.6017(3) 0.51959(15) 0.71053(16) 0.0275(5) Uani d . 1 . . O
  O12 0.6598(3) 0.44032(16) 0.86885(18) 0.0322(5) Uani d . 1 . . O
  O13 0.4420(4) 0.3655(2) 1.0074(2) 0.0453(7) Uani d . 1 . . O
  H13 0.5063 0.3800 0.9583 0.054 Uiso calc R 1 . . H
  O14 0.1284(4) 0.3671(2) 1.0292(2) 0.0488(7) Uani d . 1 . . O
  N11 0.0408(4) 0.47378(19) 0.8368(2) 0.0307(6) Uani d . 1 . . N
  H11 -0.0599 0.4608 0.8665 0.037 Uiso calc R 1 . . H
  N13 0.2295(3) 0.52994(18) 0.7218(2) 0.0257(5) Uani d . 1 . . N
  C12 0.0488(4) 0.5242(2) 0.7457(3) 0.0320(7) Uani d . 1 . . C
  H12 -0.0548 0.5514 0.7048 0.038 Uiso calc R 1 . . H
  C14 0.3387(4) 0.4817(2) 0.8027(2) 0.0233(6) Uani d . 1 . . C
  C15 0.2235(4) 0.4461(2) 0.8752(2) 0.0247(6) Uani d . 1 . . C
  C16 0.5482(4) 0.4798(2) 0.7956(2) 0.0246(6) Uani d . 1 . . C
  C17 0.2592(5) 0.3895(3) 0.9771(3) 0.0348(7) 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
  Cu1 0.01924(17) 0.0319(2) 0.02083(18) 0.00016(16) 0.00162(12) 0.00426(16)
  O1 0.0190(9) 0.0388(12) 0.0235(10) 0.0021(9) 0.0021(8) 0.0045(9)
  O2 0.0232(10) 0.0376(12) 0.0291(11) 0.0017(9) 0.0065(9) 0.0075(10)
  O3 0.0306(11) 0.0443(15) 0.0371(12) 0.0041(11) 0.0045(10) 0.0181(11)
  O4 0.0289(11) 0.0389(14) 0.0397(13) 0.0039(10) -0.0038(10) 0.0150(11)
  N1 0.0207(11) 0.0307(14) 0.0298(13) 0.0006(10) 0.0024(10) 0.0020(11)
  N3 0.0194(11) 0.0352(15) 0.0234(12) 0.0009(11) 0.0035(9) 0.0037(11)
  C2 0.0222(14) 0.0395(18) 0.0259(15) -0.0001(13) 0.0027(12) 0.0075(14)
  C4 0.0206(13) 0.0235(15) 0.0223(13) 0.0003(11) 0.0023(10) 0.0004(12)
  C5 0.0213(13) 0.0253(15) 0.0237(13) 0.0000(11) 0.0048(11) -0.0009(12)
  C6 0.0212(13) 0.0246(15) 0.0243(13) 0.0005(12) 0.0034(11) -0.0022(12)
  C7 0.0328(16) 0.0265(16) 0.0302(15) 0.0008(13) 0.0040(13) 0.0023(13)
  O11 0.0213(10) 0.0348(12) 0.0266(10) -0.0008(9) 0.0036(8) 0.0062(9)
  O12 0.0220(10) 0.0420(14) 0.0324(11) 0.0020(10) 0.0018(8) 0.0112(10)
  O13 0.0416(14) 0.0533(17) 0.0425(14) 0.0078(12) 0.0112(11) 0.0247(13)
  O14 0.0460(15) 0.0536(17) 0.0504(15) 0.0041(13) 0.0210(12) 0.0188(14)
  N11 0.0239(12) 0.0385(16) 0.0309(13) -0.0008(11) 0.0076(10) 0.0012(12)
  N13 0.0207(12) 0.0317(15) 0.0248(12) 0.0009(10) 0.0037(9) 0.0039(11)
  C12 0.0230(14) 0.0401(19) 0.0330(16) 0.0025(14) 0.0037(12) 0.0057(15)
  C14 0.0222(13) 0.0248(15) 0.0231(13) -0.0004(12) 0.0034(11) 0.0017(12)
  C15 0.0214(13) 0.0279(16) 0.0256(14) -0.0013(12) 0.0064(11) -0.0007(12)
  C16 0.0231(14) 0.0264(16) 0.0238(14) -0.0002(12) 0.0008(11) -0.0002(13)
  C17 0.0357(17) 0.0341(17) 0.0361(17) 0.0033(15) 0.0106(14) 0.0071(15)
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
  Cu1 N13 . 1.982(3) y
  Cu1 N3 . 1.992(2) y
  Cu1 O11 . 2.014(2) y
  Cu1 O1 . 2.016(2) y
  Cu1 O4 4_676 2.305(2) y
  Cu1 O1 3_666 3.090(2) y
  O1 C6 . 1.279(4) ?
  O2 C6 . 1.254(4) ?
  O3 C7 . 1.333(4) ?
  O3 H3 . 0.82 ?
  O4 C7 . 1.235(4) ?
  O4 Cu1 4_575 2.305(2) ?
  N1 C2 . 1.343(4) ?
  N1 C5 . 1.389(4) ?
  N1 H1 . 0.86 ?
  N3 C2 . 1.354(4) ?
  N3 C4 . 1.374(4) ?
  C2 H2 . 0.93 ?
  C4 C5 . 1.385(4) ?
  C4 C6 . 1.505(4) ?
  C5 C7 . 1.475(4) ?
  O11 C16 . 1.283(4) ?
  O12 C16 . 1.262(3) ?
  O13 C17 . 1.356(4) ?
  O13 H13 . 0.82 ?
  O14 C17 . 1.229(4) ?
  N11 C12 . 1.338(4) ?
  N11 C15 . 1.389(4) ?
  N11 H11 . 0.86 ?
  N13 C12 . 1.352(4) ?
  N13 C14 . 1.376(4) ?
  C12 H12 . 0.93 ?
  C14 C15 . 1.374(4) ?
  C14 C16 . 1.502(4) ?
  C15 C17 . 1.487(4) ?