#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012710.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_2012710
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m275
_journal_page_last  m279
_publ_section_title
;
Comparison of two polymeric transition metal complexes with
1,4-benzenedicarboxylate ions as bridging ligands,
[Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and
[Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)].H~2~O
;
loop_
_publ_author_name
  "Karanovi\'c, Ljiljana"
  'Poleti, Dejan'
  'Rogan, Jelena'
  "Bogdanovi\'c, Goran A."
  "Spasojevi\'c-de Bir\'e, Anne"
_chemical_formula_moiety  'C18 H13 Cu N3 O4 , H2 O'
_chemical_formula_sum  'C18 H15 Cu N3 O5'
_chemical_formula_iupac  '[Cu (C8 H4 O4) (C10 H9 N3)] , H2 O'
_chemical_formula_weight  416.87
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.009(4)
_cell_length_b  9.289(3)
_cell_length_c  11.171(6)
_cell_angle_alpha  99.11(4)
_cell_angle_beta  106.64(4)
_cell_angle_gamma  92.39(3)
_cell_volume  880.6(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.572
_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 0.58844(4) 0.88776(4) 0.70282(3) 0.03472(12) Uani d . 1 . . Cu
  O1 0.4034(2) 0.9937(2) 0.69257(18) 0.0420(5) Uani d . 1 . . O
  O2 0.3712(2) 0.8448(2) 0.51176(19) 0.0502(5) Uani d . 1 . . O
  O3 0.4810(2) 0.7077(2) 0.74281(18) 0.0430(5) Uani d . 1 . . O
  O4 0.6471(2) 0.8310(2) 0.91647(19) 0.0460(5) Uani d . 1 . . O
  OW1 1.2808(3) 0.9267(3) 0.8948(3) 0.0563(7) Uani d . 1 . . O
  N1 0.7429(3) 0.7659(2) 0.6589(2) 0.0394(5) Uani d . 1 . . N
  N2 0.7433(2) 1.0623(2) 0.7691(2) 0.0333(5) Uani d . 1 . . N
  N3 0.9546(3) 0.9154(3) 0.8053(2) 0.0374(5) Uani d . 1 . . N
  C1 0.6892(4) 0.6389(4) 0.5753(4) 0.0548(8) Uani d . 1 . . C
  C2 0.7804(5) 0.5305(4) 0.5571(4) 0.0722(12) Uani d . 1 . . C
  C3 0.9367(5) 0.5504(4) 0.6294(4) 0.0694(11) Uani d . 1 . . C
  C4 0.9939(4) 0.6780(3) 0.7111(4) 0.0524(8) Uani d . 1 . . C
  C5 0.8943(3) 0.7872(3) 0.7237(3) 0.0365(6) Uani d . 1 . . C
  C6 0.8935(3) 1.0484(3) 0.8213(2) 0.0324(5) Uani d . 1 . . C
  C7 0.9972(3) 1.1676(3) 0.8939(3) 0.0478(7) Uani d . 1 . . C
  C8 0.9437(4) 1.3023(4) 0.9058(4) 0.0681(11) Uani d . 1 . . C
  C9 0.7895(5) 1.3181(4) 0.8493(4) 0.0704(12) Uani d . 1 . . C
  C10 0.6929(4) 1.1967(3) 0.7826(3) 0.0473(7) Uani d . 1 . . C
  C11 0.3198(3) 0.9323(3) 0.5808(3) 0.0368(6) Uani d . 1 . . C
  C12 0.1541(3) 0.9685(3) 0.5393(2) 0.0338(6) Uani d . 1 . . C
  C13 0.0478(3) 0.8786(3) 0.4392(3) 0.0397(6) Uani d . 1 . . C
  C14 -0.1054(3) 0.9083(3) 0.3996(3) 0.0408(7) Uani d . 1 . . C
  C15 0.5511(3) 0.7239(3) 0.8600(3) 0.0355(6) Uani d . 1 . . C
  C16 0.5222(3) 0.6086(3) 0.9319(2) 0.0349(6) Uani d . 1 . . C
  C17 0.5959(4) 0.6262(3) 1.0620(3) 0.0456(7) Uani d . 1 . . C
  C18 0.4259(3) 0.4816(3) 0.8709(3) 0.0442(7) Uani d . 1 . . C
  HN3 1.042(4) 0.919(3) 0.837(3) 0.042(9) Uiso d . 1 . . H
  HC1 0.585(4) 0.631(4) 0.532(4) 0.070(11) Uiso d . 1 . . H
  HC2 0.748(4) 0.447(4) 0.510(3) 0.059(10) Uiso d . 1 . . H
  HC3 0.999(4) 0.473(4) 0.623(3) 0.066(11) Uiso d . 1 . . H
  HC4 1.091(4) 0.687(4) 0.764(3) 0.062(11) Uiso d . 1 . . H
  HC7 1.091(4) 1.154(3) 0.929(3) 0.049(9) Uiso d . 1 . . H
  HC8 1.019(4) 1.379(4) 0.953(4) 0.072(11) Uiso d . 1 . . H
  HC9 0.751(5) 1.395(5) 0.847(4) 0.093(15) Uiso d . 1 . . H
  HC10 0.573(4) 1.206(4) 0.747(3) 0.065(10) Uiso d . 1 . . H
  HC13 0.077(3) 0.802(3) 0.398(3) 0.031(7) Uiso d . 1 . . H
  HC14 -0.173(4) 0.847(4) 0.338(3) 0.060(10) Uiso d . 1 . . H
  HC17 0.658(3) 0.711(3) 1.101(3) 0.044(8) Uiso d . 1 . . H
  HC18 0.375(4) 0.473(3) 0.777(3) 0.050(9) Uiso d . 1 . . H
  HW1 1.32661 0.98780 0.96187 0.050 Uiso calc . 1 . . H
  HW2 1.32149 0.94222 0.83759 0.050 Uiso calc . 1 . . H
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 0.02231(17) 0.03968(19) 0.03831(19) -0.00055(12) 0.00473(12) 0.00449(13)
  O1 0.0245(9) 0.0520(12) 0.0415(11) 0.0029(8) 0.0000(8) 0.0034(9)
  O2 0.0403(11) 0.0690(14) 0.0395(11) 0.0179(10) 0.0079(9) 0.0083(10)
  O3 0.0376(11) 0.0511(12) 0.0373(11) -0.0052(9) 0.0046(8) 0.0139(9)
  O4 0.0427(12) 0.0454(11) 0.0445(11) -0.0098(9) 0.0049(9) 0.0108(9)
  OW1 0.0347(12) 0.0703(17) 0.0548(15) 0.0033(12) 0.0085(11) -0.0058(14)
  N1 0.0320(12) 0.0371(12) 0.0470(13) -0.0021(9) 0.0130(10) 0.0008(10)
  N2 0.0272(11) 0.0352(11) 0.0365(12) 0.0030(9) 0.0078(9) 0.0065(9)
  N3 0.0226(12) 0.0406(13) 0.0437(13) 0.0043(10) 0.0020(10) 0.0061(10)
  C1 0.0425(18) 0.0507(18) 0.063(2) -0.0062(15) 0.0155(16) -0.0088(15)
  C2 0.061(2) 0.049(2) 0.095(3) -0.0088(17) 0.027(2) -0.024(2)
  C3 0.060(2) 0.0441(19) 0.107(3) 0.0117(17) 0.036(2) -0.002(2)
  C4 0.0382(17) 0.0435(17) 0.074(2) 0.0084(13) 0.0149(16) 0.0083(16)
  C5 0.0320(14) 0.0355(14) 0.0436(15) -0.0002(11) 0.0124(12) 0.0104(11)
  C6 0.0277(12) 0.0359(13) 0.0317(13) 0.0009(10) 0.0077(10) 0.0034(10)
  C7 0.0301(15) 0.0512(18) 0.0518(18) 0.0003(13) 0.0035(13) -0.0041(14)
  C8 0.0432(19) 0.0423(18) 0.097(3) -0.0028(15) 0.0070(19) -0.0224(18)
  C9 0.052(2) 0.0374(18) 0.107(3) 0.0080(16) 0.013(2) -0.0116(19)
  C10 0.0368(16) 0.0394(16) 0.063(2) 0.0071(13) 0.0119(14) 0.0056(14)
  C11 0.0299(14) 0.0436(15) 0.0350(14) 0.0033(11) 0.0035(11) 0.0131(12)
  C12 0.0257(13) 0.0410(14) 0.0318(13) 0.0031(11) 0.0024(10) 0.0097(11)
  C13 0.0351(14) 0.0396(15) 0.0389(15) 0.0069(12) 0.0038(12) 0.0037(12)
  C14 0.0318(14) 0.0436(16) 0.0364(15) 0.0001(12) -0.0040(12) 0.0033(12)
  C15 0.0270(13) 0.0379(14) 0.0423(15) 0.0034(11) 0.0100(11) 0.0096(11)
  C16 0.0279(13) 0.0389(14) 0.0357(14) 0.0013(11) 0.0057(11) 0.0072(11)
  C17 0.0448(17) 0.0424(16) 0.0411(16) -0.0114(13) 0.0023(13) 0.0055(13)
  C18 0.0401(16) 0.0527(17) 0.0330(14) -0.0071(13) 0.0009(12) 0.0092(12)
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 N1 . 1.951(2) yes
  Cu O1 . 1.955(2) yes
  Cu N2 . 1.991(2) yes
  Cu O3 . 2.070(2) yes
  Cu O2 . 2.412(2) yes
  Cu O4 . 2.440(2) yes
  O1 C11 . 1.285(3) ?
  O2 C11 . 1.228(3) ?
  O3 C15 . 1.261(3) ?
  O4 C15 . 1.247(3) ?
  OW1 HW1 . 0.85 ?
  OW1 HW2 . 0.85 ?
  N1 C5 . 1.338(4) ?
  N1 C1 . 1.357(4) ?
  N2 C6 . 1.332(3) ?
  N2 C10 . 1.348(4) ?
  N3 C5 . 1.365(4) ?
  N3 C6 . 1.380(3) ?
  N3 HN3 . 0.76(3) ?
  C1 C2 . 1.353(5) ?
  C1 HC1 . 0.92(4) ?
  C2 C3 . 1.396(6) ?
  C2 HC2 . 0.86(3) ?
  C3 C4 . 1.356(5) ?
  C3 HC3 . 0.94(4) ?
  C4 C5 . 1.399(4) ?
  C4 HC4 . 0.90(4) ?
  C6 C7 . 1.398(4) ?
  C7 C8 . 1.359(5) ?
  C7 HC7 . 0.85(3) ?
  C8 C9 . 1.377(5) ?
  C8 HC8 . 0.94(4) ?
  C9 C10 . 1.366(5) ?
  C9 HC9 . 0.81(4) ?
  C10 HC10 . 1.05(4) ?
  C11 C12 . 1.500(4) ?
  C12 C13 . 1.374(4) ?
  C12 C14 2_576 1.391(4) ?
  C13 C14 . 1.378(4) ?
  C13 HC13 . 0.88(3) ?
  C14 C12 2_576 1.391(4) ?
  C14 HC14 . 0.88(3) ?
  C15 C16 . 1.493(4) ?
  C16 C18 . 1.389(4) ?
  C16 C17 . 1.394(4) ?
  C17 C18 2_667 1.382(4) ?
  C17 HC17 . 0.91(3) ?
  C18 C17 2_667 1.382(4) ?
  C18 HC18 . 1.01(3) ?