#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013898.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_2013898
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m101
_journal_page_last  m103
_publ_section_title
;
Diaquatetrakis(pyridine-2,6-dicarboxylato-\k^2^O^2^,O^6^)tetrakis(\m-pyridine-
3,5-dicarboxylic acid-\k^2^N:O)tetracopper(II):
a copper complex with tetrameric molecular units
;
loop_
_publ_author_name
  'Chaigneau, Julienne'
  'Marrot, Jerome'
  'Riou, Didier'
_chemical_name_common
;
Diaquatetrakis(pyridine-2,6-dicarboxylato-\k^2^O^2^,O^6^)tetrakis(\m-pyridine-
3,5-dicarboxylic acid-\k^2^N:O)tetracopper(II)
;
_chemical_formula_moiety  'C56 H36 Cu4 N8 O34'
_chemical_formula_sum  'C56 H36 Cu4 N8 O34'
_chemical_formula_iupac  '[Cu4 (C7 H3 N O4)4 (C7 H5 N O4)4 (H2 O)2]'
_chemical_formula_weight  1619.09
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.1350(2)
_cell_length_b  11.86140(10)
_cell_length_c  17.0675(3)
_cell_angle_alpha  96.4800(10)
_cell_angle_beta  94.9710(10)
_cell_angle_gamma  95.2290(10)
_cell_volume  1422.36(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.890
_diffrn_ambient_temperature  296(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 0.47689(8) 0.29266(4) 0.14473(3) 0.02788(17) Uani d . 1 . . Cu
  Cu2 -0.20124(8) 0.08634(4) 0.38766(3) 0.03103(18) Uani d . 1 . . Cu
  N1A 0.3499(5) 0.1374(3) 0.1431(2) 0.0257(8) Uani d . 1 . . N
  C1B 0.2971(6) 0.1005(4) 0.2101(3) 0.0280(10) Uani d . 1 . . C
  H1B 0.3276 0.1477 0.2577 0.034 Uiso calc R 1 . . H
  C1C 0.1982(6) -0.0060(4) 0.2109(3) 0.0249(10) Uani d . 1 . . C
  C1D 0.1538(6) -0.0745(4) 0.1396(3) 0.0280(10) Uani d . 1 . . C
  H1D 0.0856 -0.1455 0.1382 0.034 Uiso calc R 1 . . H
  C1E 0.2097(6) -0.0383(4) 0.0704(3) 0.0264(10) Uani d . 1 . . C
  C1F 0.3052(6) 0.0687(4) 0.0740(3) 0.0281(10) Uani d . 1 . . C
  H1F 0.3401 0.0946 0.0274 0.034 Uiso calc R 1 . . H
  C1G 0.1554(7) -0.1142(4) -0.0052(3) 0.0303(11) Uani d . 1 . . C
  C1H 0.1381(6) -0.0405(4) 0.2874(3) 0.0277(10) Uani d . 1 . . C
  O1I 0.2288(5) -0.0743(3) -0.06623(18) 0.0377(8) Uani d . 1 . . O
  H1I 0.2066 -0.1221 -0.1053 0.057 Uiso calc R 1 . . H
  O1J 0.0569(5) -0.2036(3) -0.00920(19) 0.0405(9) Uani d . 1 . . O
  O1K 0.1398(5) 0.0262(3) 0.34677(19) 0.0409(9) Uani d . 1 . . O
  O1L 0.0832(5) -0.1502(3) 0.28148(19) 0.0393(9) Uani d . 1 . . O
  H1L 0.0406 -0.1652 0.3226 0.059 Uiso calc R 1 . . H
  O1W 0.2056(5) 0.3731(3) 0.1264(2) 0.0446(9) Uani d D 1 . . O
  H1W 0.123(7) 0.329(4) 0.091(3) 0.08(2) Uiso d D 1 . . H
  H2W 0.249(8) 0.429(4) 0.102(3) 0.080 Uiso d D 1 . . H
  N2A 0.6478(5) 0.4269(3) 0.1530(2) 0.0245(8) Uani d . 1 . . N
  C2B 0.7051(6) 0.4804(3) 0.2247(2) 0.0243(10) Uani d . 1 . . C
  C2C 0.8368(7) 0.5751(4) 0.2348(3) 0.0325(11) Uani d . 1 . . C
  H2C 0.8787 0.6131 0.2848 0.039 Uiso calc R 1 . . H
  C2D 0.9039(7) 0.6110(4) 0.1661(3) 0.0355(12) Uani d . 1 . . C
  H2D 0.9920 0.6748 0.1704 0.043 Uiso calc R 1 . . H
  C2E 0.8425(7) 0.5540(4) 0.0920(3) 0.0327(11) Uani d . 1 . . C
  H2E 0.8880 0.5781 0.0465 0.039 Uiso calc R 1 . . H
  C2F 0.7107(6) 0.4597(3) 0.0876(3) 0.0233(10) Uani d . 1 . . C
  C2G 0.6293(6) 0.3793(4) 0.0154(3) 0.0278(10) Uani d . 1 . . C
  C2H 0.6144(6) 0.4219(4) 0.2882(3) 0.0269(10) Uani d . 1 . . C
  O2I 0.6682(5) 0.4020(3) -0.05112(18) 0.0396(9) Uani d . 1 . . O
  O2J 0.5264(5) 0.2922(3) 0.02922(18) 0.0347(8) Uani d . 1 . . O
  O2K 0.6526(5) 0.4613(3) 0.35901(18) 0.0344(8) Uani d . 1 . . O
  O2L 0.5065(4) 0.3314(2) 0.26316(18) 0.0320(8) Uani d . 1 . . O
  N3A -0.3356(5) -0.0648(3) 0.3843(2) 0.0269(9) Uani d . 1 . . N
  C3B -0.3730(6) -0.1056(4) 0.4521(2) 0.0266(10) Uani d . 1 . . C
  H3E -0.3319 -0.0608 0.4999 0.032 Uiso calc R 1 . . H
  C3C -0.4700(6) -0.2111(4) 0.4538(3) 0.0253(10) Uani d . 1 . . C
  C3D -0.5270(6) -0.2773(4) 0.3818(3) 0.0291(11) Uani d . 1 . . C
  H3D -0.5878 -0.3503 0.3810 0.035 Uiso calc R 1 . . H
  C3E -0.4939(6) -0.2353(4) 0.3112(3) 0.0267(10) Uani d . 1 . . C
  C3F -0.3981(6) -0.1286(4) 0.3150(3) 0.0268(10) Uani d . 1 . . C
  H3F -0.3756 -0.0993 0.2680 0.032 Uiso calc R 1 . . H
  C3G -0.5699(6) -0.3071(4) 0.2349(3) 0.0272(10) Uani d . 1 . . C
  C3H -0.5153(6) -0.2492(4) 0.5308(3) 0.0277(10) Uani d . 1 . . C
  O3I -0.5329(6) -0.2594(3) 0.17212(18) 0.0433(9) Uani d . 1 . . O
  H3I -0.5662 -0.3049 0.1324 0.065 Uiso calc R 1 . . H
  O3J -0.6577(5) -0.3988(3) 0.23503(19) 0.0397(8) Uani d . 1 . . O
  O3K -0.4979(5) 0.1845(3) 0.40894(18) 0.0384(8) Uani d . 1 . . O
  O3L -0.5742(5) -0.3579(3) 0.52396(18) 0.0376(8) Uani d . 1 . . O
  H3L -0.5774 -0.3784 0.5682 0.056 Uiso calc R 1 . . H
  N4A -0.0590(5) 0.2298(3) 0.3932(2) 0.0242(8) Uani d . 1 . . N
  C4B 0.0145(6) 0.2828(4) 0.4640(3) 0.0243(10) Uani d . 1 . . C
  C4C 0.1263(7) 0.3832(4) 0.4695(3) 0.0302(11) Uani d . 1 . . C
  H4C 0.1764 0.4218 0.5183 0.036 Uiso calc R 1 . . H
  C4D 0.1627(7) 0.4262(4) 0.3983(3) 0.0387(13) Uani d . 1 . . C
  H4D 0.2402 0.4940 0.4001 0.046 Uiso calc R 1 . . H
  C4E 0.0861(7) 0.3700(4) 0.3260(3) 0.0316(11) Uani d . 1 . . C
  H4E 0.1108 0.3988 0.2791 0.038 Uiso calc R 1 . . H
  C4F -0.0275(6) 0.2705(4) 0.3253(2) 0.0253(10) Uani d . 1 . . C
  C4G -0.1311(7) 0.1921(4) 0.2550(3) 0.0281(10) Uani d . 1 . . C
  C4H -0.0421(6) 0.2135(3) 0.5298(3) 0.0245(10) Uani d . 1 . . C
  O4L -0.1375(5) 0.1185(3) 0.50492(18) 0.0363(8) Uani d . 1 . . O
  O4K 0.0097(5) 0.2508(3) 0.59891(17) 0.0352(8) Uani d . 1 . . O
  O4J -0.2199(5) 0.1016(2) 0.27177(17) 0.0343(8) Uani d . 1 . . O
  O4I -0.1226(5) 0.2211(3) 0.18808(18) 0.0391(9) Uani d . 1 . . O
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 0.0383(4) 0.0236(3) 0.0189(3) -0.0113(2) 0.0043(2) 0.0006(2)
  Cu2 0.0493(4) 0.0232(3) 0.0168(3) -0.0136(3) 0.0025(3) 0.0007(2)
  N1A 0.031(2) 0.025(2) 0.019(2) -0.0075(16) 0.0021(16) -0.0004(15)
  C1B 0.034(3) 0.026(2) 0.023(3) -0.004(2) 0.001(2) 0.0022(19)
  C1C 0.030(3) 0.024(2) 0.019(2) -0.0040(19) 0.0013(19) 0.0028(18)
  C1D 0.033(3) 0.022(2) 0.028(3) -0.002(2) 0.001(2) 0.0046(19)
  C1E 0.032(3) 0.024(2) 0.021(2) -0.0046(19) 0.000(2) 0.0025(19)
  C1F 0.035(3) 0.026(2) 0.023(2) 0.000(2) 0.007(2) 0.0042(19)
  C1G 0.034(3) 0.032(3) 0.024(3) -0.002(2) 0.000(2) 0.003(2)
  C1H 0.027(3) 0.025(2) 0.030(3) -0.0063(19) 0.004(2) 0.004(2)
  O1I 0.057(2) 0.0338(19) 0.0180(17) -0.0136(16) 0.0043(16) -0.0013(14)
  O1J 0.054(2) 0.0351(19) 0.0260(19) -0.0186(17) 0.0050(16) -0.0045(15)
  O1K 0.063(2) 0.0347(19) 0.0226(19) -0.0065(17) 0.0101(17) -0.0008(15)
  O1L 0.065(2) 0.0284(18) 0.0228(18) -0.0118(16) 0.0119(17) 0.0024(14)
  O1W 0.045(2) 0.031(2) 0.055(3) -0.0058(17) 0.004(2) 0.0058(18)
  N2A 0.029(2) 0.026(2) 0.0173(19) -0.0034(16) 0.0029(16) 0.0033(15)
  C2B 0.035(3) 0.022(2) 0.015(2) -0.0050(19) 0.0015(19) 0.0032(17)
  C2C 0.043(3) 0.028(3) 0.025(3) -0.004(2) -0.001(2) 0.003(2)
  C2D 0.041(3) 0.032(3) 0.030(3) -0.020(2) 0.002(2) 0.005(2)
  C2E 0.038(3) 0.035(3) 0.024(3) -0.009(2) 0.007(2) 0.006(2)
  C2F 0.025(2) 0.020(2) 0.023(2) -0.0037(18) 0.0032(19) 0.0006(18)
  C2G 0.034(3) 0.028(2) 0.019(2) -0.004(2) 0.001(2) -0.0001(19)
  C2H 0.032(3) 0.028(2) 0.021(2) -0.001(2) 0.005(2) 0.0064(19)
  O2I 0.059(2) 0.040(2) 0.0159(17) -0.0162(17) 0.0032(16) 0.0014(14)
  O2J 0.047(2) 0.0299(18) 0.0227(18) -0.0138(15) 0.0026(15) -0.0007(14)
  O2K 0.052(2) 0.0300(17) 0.0170(17) -0.0119(15) 0.0034(15) -0.0010(13)
  O2L 0.044(2) 0.0271(17) 0.0215(17) -0.0134(14) 0.0070(15) 0.0012(13)
  N3A 0.036(2) 0.024(2) 0.021(2) -0.0013(16) 0.0069(17) 0.0025(16)
  C3B 0.033(3) 0.027(2) 0.017(2) -0.004(2) 0.0021(19) -0.0043(18)
  C3C 0.027(3) 0.027(2) 0.021(2) -0.0011(19) 0.0034(19) 0.0043(19)
  C3D 0.039(3) 0.020(2) 0.026(3) -0.007(2) 0.003(2) 0.0038(19)
  C3E 0.030(3) 0.028(2) 0.022(2) -0.0015(19) 0.004(2) 0.0034(19)
  C3F 0.034(3) 0.026(2) 0.019(2) -0.007(2) 0.003(2) 0.0040(19)
  C3G 0.033(3) 0.026(2) 0.022(2) 0.000(2) 0.001(2) 0.0000(19)
  C3H 0.034(3) 0.028(2) 0.019(2) -0.006(2) 0.001(2) 0.004(2)
  O3I 0.074(3) 0.037(2) 0.0152(17) -0.0112(18) 0.0042(18) -0.0005(14)
  O3J 0.055(2) 0.0271(18) 0.033(2) -0.0153(16) 0.0024(16) 0.0013(15)
  O3K 0.058(2) 0.0360(19) 0.0186(18) -0.0086(17) 0.0046(16) 0.0003(15)
  O3L 0.056(2) 0.0303(18) 0.0250(18) -0.0128(16) 0.0060(17) 0.0080(14)
  N4A 0.035(2) 0.0208(19) 0.0151(19) -0.0048(16) 0.0021(16) 0.0001(15)
  C4B 0.026(2) 0.025(2) 0.021(2) 0.0005(19) 0.0033(19) 0.0005(18)
  C4C 0.038(3) 0.025(2) 0.023(2) -0.010(2) 0.000(2) -0.0037(19)
  C4D 0.045(3) 0.033(3) 0.035(3) -0.017(2) 0.008(2) 0.005(2)
  C4E 0.037(3) 0.034(3) 0.025(3) -0.005(2) 0.008(2) 0.012(2)
  C4F 0.032(3) 0.028(2) 0.017(2) 0.0003(19) 0.0035(19) 0.0049(18)
  C4G 0.035(3) 0.027(2) 0.020(2) -0.003(2) 0.002(2) -0.0008(19)
  C4H 0.030(3) 0.022(2) 0.020(2) -0.0031(19) 0.0015(19) 0.0009(18)
  O4L 0.055(2) 0.0285(18) 0.0219(18) -0.0154(16) 0.0015(15) 0.0052(14)
  O4K 0.050(2) 0.0358(18) 0.0151(17) -0.0139(15) -0.0029(15) 0.0005(14)
  O4J 0.053(2) 0.0293(18) 0.0168(17) -0.0096(16) 0.0013(15) -0.0017(13)
  O4I 0.067(2) 0.0308(18) 0.0172(17) -0.0086(16) 0.0065(16) 0.0018(14)
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 N1A . 1.973(3) yes
  Cu1 N2A . 1.899(3) yes
  Cu1 O2J . 2.032(3) yes
  Cu1 O2L . 2.010(3) yes
  Cu1 O1W . 2.249(4) yes
  Cu2 N3A . 1.946(4) yes
  Cu2 N4A . 1.889(3) yes
  Cu2 O1K . 2.724(4) yes
  Cu2 O3K . 2.541(4) yes
  Cu2 O4J . 2.001(3) yes
  Cu2 O4L . 1.999(3) yes
  N1A C1B . 1.342(5) ?
  N1A C1F . 1.351(5) ?
  C1B C1C . 1.392(6) ?
  C1B H1B . 0.9300 ?
  C1C C1D . 1.379(6) ?
  C1C C1H . 1.498(6) ?
  C1D C1E . 1.380(6) ?
  C1D H1D . 0.9300 ?
  C1E C1F . 1.378(6) ?
  C1E C1G . 1.487(6) ?
  C1F H1F . 0.9300 ?
  C1G O1J . 1.209(5) ?
  C1G O1I . 1.321(5) ?
  C1H O1K . 1.211(5) ?
  C1H O1L . 1.314(5) ?
  O1I H1I . 0.8200 ?
  O1L H1L . 0.8200 ?
  O1W H1W . 0.89(2) ?
  O1W H2W . 0.87(2) ?
  N2A C2F . 1.324(5) ?
  N2A C2B . 1.325(5) ?
  C2B C2C . 1.382(6) ?
  C2B C2H . 1.511(6) ?
  C2C C2D . 1.400(6) ?
  C2C H2C . 0.9300 ?
  C2D C2E . 1.380(6) ?
  C2D H2D . 0.9300 ?
  C2E C2F . 1.385(6) ?
  C2E H2E . 0.9300 ?
  C2F C2G . 1.508(6) ?
  C2G O2I . 1.245(5) ?
  C2G O2J . 1.268(5) ?
  C2H O2K . 1.243(5) ?
  C2H O2L . 1.272(5) ?
  N3A C3B . 1.343(5) ?
  N3A C3F . 1.347(5) ?
  C3B C3C . 1.378(6) ?
  C3B H3E . 0.9300 ?
  C3C C3D . 1.389(6) ?
  C3C C3H . 1.489(6) ?
  C3D C3E . 1.387(6) ?
  C3D H3D . 0.9300 ?
  C3E C3F . 1.374(6) ?
  C3E C3G . 1.502(6) ?
  C3F H3F . 0.9300 ?
  C3G O3J . 1.206(5) ?
  C3G O3I . 1.302(5) ?
  C3H O3K 2_456 1.203(5) ?
  C3H O3L . 1.308(5) ?
  O3I H3I . 0.8200 ?
  O3K C3H 2_456 1.203(5) ?
  O3L H3L . 0.8200 ?
  N4A C4F . 1.332(5) ?
  N4A C4B . 1.338(5) ?
  C4B C4C . 1.361(6) ?
  C4B C4H . 1.525(6) ?
  C4C C4D . 1.404(6) ?
  C4C H4C . 0.9300 ?
  C4D C4E . 1.377(7) ?
  C4D H4D . 0.9300 ?
  C4E C4F . 1.368(6) ?
  C4E H4E . 0.9300 ?
  C4F C4G . 1.523(6) ?
  C4G O4I . 1.235(5) ?
  C4G O4J . 1.270(5) ?
  C4H O4K . 1.225(5) ?
  C4H O4L . 1.272(5) ?