#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008429.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_2008429
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  491
_journal_page_last  494
_publ_section_title
;
catena-Poly[[[diaqua(pyridine-2-carboxamide-N^1^,O)copper(II)]-\m-
(sulfato-O:O')] monohydrate]
;
loop_
_publ_author_name
  'Siero\'n, Les\/law'
  'Bukowska-Strzy\.zewska, Maria'
_chemical_formula_sum  'C6 H12 Cu N2 O8 S'
_chemical_formula_iupac  '[Cu (S O4) (C6 H6 N2 O) (H2 O)2], H2 O'
_chemical_formula_weight  335.78
_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  6.9446(6)
_cell_length_b  9.8415(7)
_cell_length_c  17.0921(13)
_cell_angle_alpha  94.102(6)
_cell_angle_beta  94.906(6)
_cell_angle_gamma  100.050(6)
_cell_volume  1141.57(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.954
_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 0.10300(3) 0.314124(19) 0.411294(11) 0.01912(6) Uani d . 1 . . Cu
  S 0.60953(6) 0.27271(4) 0.45031(2) 0.01858(8) Uani d . 1 . . S
  O1 0.0668(2) 0.12238(12) 0.44019(7) 0.0245(2) Uani d . 1 . . O
  O2 0.1961(2) 0.37170(13) 0.52252(7) 0.0223(2) Uani d . 1 . . O
  O3 0.1658(2) 0.50050(13) 0.37523(8) 0.0242(2) Uani d . 1 . . O
  O4 0.9220(2) 0.64079(15) 0.29699(8) 0.0300(3) Uani d . 1 . . O
  O5 0.79688(18) 0.36110(12) 0.43562(8) 0.0254(2) Uani d . 1 . . O
  O6 0.44891(19) 0.30451(14) 0.39625(7) 0.0276(3) Uani d . 1 . . O
  O7 0.56901(19) 0.31006(13) 0.53298(7) 0.0245(2) Uani d . 1 . . O
  O8 0.6248(2) 0.12755(13) 0.43908(9) 0.0353(3) Uani d . 1 . . O
  N1 0.0197(2) 0.21546(14) 0.30352(8) 0.0209(3) Uani d . 1 . . N
  N2 -0.0152(3) -0.10177(16) 0.39527(10) 0.0352(4) Uani d . 1 . . N
  C1 0.0138(3) 0.02997(17) 0.38421(10) 0.0217(3) Uani d . 1 . . C
  C2 -0.0155(2) 0.07635(16) 0.30329(9) 0.0203(3) Uani d . 1 . . C
  C3 -0.0715(3) -0.01062(18) 0.23491(10) 0.0273(3) Uani d . 1 . . C
  H3 -0.095(3) -0.110(3) 0.2356(14) 0.031(6) Uiso d . 1 . . H
  C4 -0.0901(3) 0.0488(2) 0.16407(11) 0.0340(4) Uani d . 1 . . C
  H4 -0.131(4) -0.006(3) 0.1157(15) 0.037(6) Uiso d . 1 . . H
  C5 -0.0532(4) 0.1902(2) 0.16431(11) 0.0383(5) Uani d . 1 . . C
  H5 -0.063(4) 0.231(3) 0.1179(18) 0.055(8) Uiso d . 1 . . H
  C6 0.0016(3) 0.27154(19) 0.23509(11) 0.0307(4) Uani d . 1 . . C
  H6 0.029(3) 0.365(2) 0.2363(13) 0.027(5) Uiso d . 1 . . H
  H21 0.006(5) -0.119(3) 0.4384(19) 0.055(9) Uiso d . 1 . . H
  H22 -0.045(4) -0.169(3) 0.3570(16) 0.040(7) Uiso d . 1 . . H
  H23 0.304(5) 0.358(3) 0.5300(17) 0.050(8) Uiso d . 1 . . H
  H24 0.187(4) 0.444(3) 0.5330(16) 0.038(7) Uiso d . 1 . . H
  H31 0.090(4) 0.537(3) 0.3547(16) 0.039(7) Uiso d . 1 . . H
  H32 0.240(4) 0.559(3) 0.4028(15) 0.028(6) Uiso d . 1 . . H
  H41 0.939(4) 0.641(3) 0.2562(19) 0.048(8) Uiso d . 1 . . H
  H42 0.818(5) 0.598(3) 0.2954(17) 0.045(8) Uiso d . 1 . . H
  Cu' 0.32438(3) 0.705203(19) 0.126474(11) 0.02002(6) Uani d . 1 . . Cu
  S' 0.79530(6) 0.64119(4) 0.08566(2) 0.02139(9) Uani d . 1 . . S
  O1' 0.3735(2) 0.72764(12) 0.24319(7) 0.0244(2) Uani d . 1 . . O
  O2' 0.3225(2) 0.50550(13) 0.12475(8) 0.0241(2) Uani d . 1 . . O
  O3' 0.2418(2) 0.69989(13) 0.01265(7) 0.0233(2) Uani d . 1 . . O
  O4' 0.5558(3) 0.49921(19) 0.29177(11) 0.0403(4) Uani d . 1 . . O
  O5' 0.6625(2) 0.73758(14) 0.10158(10) 0.0377(3) Uani d . 1 . . O
  O6' 0.9749(2) 0.67416(17) 0.14116(7) 0.0345(3) Uani d . 1 . . O
  O7' 0.6935(2) 0.49758(13) 0.09206(8) 0.0304(3) Uani d . 1 . . O
  O8' 0.8561(2) 0.65218(15) 0.00455(7) 0.0291(3) Uani d . 1 . . O
  N1' 0.3658(2) 0.91041(14) 0.14170(8) 0.0196(3) Uani d . 1 . . N
  N2' 0.4595(3) 0.88490(17) 0.34829(9) 0.0292(3) Uani d . 1 . . N
  C1' 0.4169(2) 0.85153(16) 0.27281(9) 0.0205(3) Uani d . 1 . . C
  C2' 0.4154(2) 0.96256(16) 0.21705(9) 0.0196(3) Uani d . 1 . . C
  C3' 0.4589(3) 1.10338(18) 0.23809(11) 0.0288(4) Uani d . 1 . . C
  H3' 0.494(4) 1.134(3) 0.2883(16) 0.042(7) Uiso d . 1 . . H
  C4' 0.4534(3) 1.19302(19) 0.17923(13) 0.0351(4) Uani d . 1 . . C
  H4' 0.483(4) 1.289(3) 0.1898(15) 0.038(7) Uiso d . 1 . . H
  C5' 0.4026(3) 1.1396(2) 0.10189(12) 0.0335(4) Uani d . 1 . . C
  H5' 0.393(4) 1.194(3) 0.0634(16) 0.040(7) Uiso d . 1 . . H
  C6' 0.3596(3) 0.99746(19) 0.08550(10) 0.0267(3) Uani d . 1 . . C
  H6' 0.322(4) 0.959(2) 0.0378(15) 0.033(6) Uiso d . 1 . . H
  H21' 0.455(4) 0.822(3) 0.3785(16) 0.041(7) Uiso d . 1 . . H
  H22' 0.486(4) 0.965(3) 0.3676(16) 0.040(7) Uiso d . 1 . . H
  H23' 0.264(5) 0.465(3) 0.0867(19) 0.055(9) Uiso d . 1 . . H
  H24' 0.433(4) 0.501(3) 0.1195(16) 0.041(7) Uiso d . 1 . . H
  H31' 0.276(4) 0.651(3) -0.0144(18) 0.048(8) Uiso d . 1 . . H
  H32' 0.115(4) 0.683(3) 0.0091(17) 0.047(8) Uiso d . 1 . . H
  H41' 0.466(5) 0.551(3) 0.2862(19) 0.061(9) Uiso d . 1 . . H
  H42' 0.528(5) 0.456(4) 0.319(2) 0.057(10) Uiso d . 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 0.02782(11) 0.01354(9) 0.01466(9) 0.00097(7) 0.00056(7) 0.00077(6)
  S 0.02176(18) 0.01473(16) 0.01786(17) 0.00132(13) -0.00025(13) -0.00032(12)
  O1 0.0387(7) 0.0165(5) 0.0166(5) 0.0009(5) 0.0020(5) 0.0015(4)
  O2 0.0276(6) 0.0188(6) 0.0193(5) 0.0039(5) -0.0002(5) -0.0020(4)
  O3 0.0289(6) 0.0164(5) 0.0248(6) -0.0001(5) -0.0046(5) 0.0036(5)
  O4 0.0369(8) 0.0308(7) 0.0210(6) 0.0028(6) 0.0018(6) 0.0038(5)
  O5 0.0224(6) 0.0197(5) 0.0331(7) 0.0014(4) 0.0052(5) -0.0016(5)
  O6 0.0248(6) 0.0381(7) 0.0198(6) 0.0051(5) -0.0002(5) 0.0058(5)
  O7 0.0299(6) 0.0260(6) 0.0159(5) 0.0014(5) 0.0003(4) 0.0016(4)
  O8 0.0444(8) 0.0145(6) 0.0447(8) 0.0040(5) -0.0005(6) -0.0035(5)
  N1 0.0265(7) 0.0176(6) 0.0175(6) 0.0019(5) 0.0008(5) 0.0011(5)
  N2 0.0666(12) 0.0165(7) 0.0207(7) 0.0023(7) 0.0047(8) 0.0020(6)
  C1 0.0291(8) 0.0173(7) 0.0185(7) 0.0027(6) 0.0045(6) 0.0017(5)
  C2 0.0243(7) 0.0186(7) 0.0176(7) 0.0021(6) 0.0032(6) 0.0017(5)
  C3 0.0355(9) 0.0213(8) 0.0224(8) 0.0017(7) 0.0001(7) -0.0032(6)
  C4 0.0436(11) 0.0368(10) 0.0180(8) 0.0030(8) -0.0025(7) -0.0042(7)
  C5 0.0542(13) 0.0397(11) 0.0189(8) 0.0047(9) -0.0035(8) 0.0067(7)
  C6 0.0454(11) 0.0229(8) 0.0227(8) 0.0032(8) 0.0000(7) 0.0051(6)
  Cu' 0.02955(11) 0.01509(9) 0.01466(9) 0.00366(7) -0.00027(7) 0.00007(7)
  S' 0.02006(18) 0.02371(19) 0.01932(17) 0.00437(14) 0.00003(14) -0.00402(14)
  O1' 0.0377(7) 0.0165(5) 0.0171(5) 0.0022(5) -0.0014(5) 0.0014(4)
  O2' 0.0290(7) 0.0184(5) 0.0233(6) 0.0029(5) -0.0024(5) -0.0008(4)
  O3' 0.0281(6) 0.0252(6) 0.0163(5) 0.0052(5) 0.0023(5) -0.0006(4)
  O4' 0.0399(9) 0.0430(9) 0.0425(9) 0.0100(7) 0.0096(7) 0.0208(7)
  O5' 0.0265(7) 0.0247(6) 0.0616(10) 0.0070(5) 0.0080(6) -0.0073(6)
  O6' 0.0236(6) 0.0605(9) 0.0167(6) 0.0042(6) -0.0014(5) -0.0017(6)
  O7' 0.0352(7) 0.0233(6) 0.0339(7) 0.0059(5) 0.0107(6) -0.0007(5)
  O8' 0.0299(6) 0.0374(7) 0.0171(5) 0.0006(5) -0.0023(5) 0.0009(5)
  N1' 0.0255(7) 0.0173(6) 0.0166(6) 0.0048(5) 0.0021(5) 0.0014(5)
  N2' 0.0483(10) 0.0189(7) 0.0169(6) -0.0003(6) -0.0028(6) 0.0010(5)
  C1' 0.0240(7) 0.0188(7) 0.0178(7) 0.0020(6) 0.0014(6) 0.0015(5)
  C2' 0.0238(7) 0.0177(7) 0.0176(7) 0.0043(6) 0.0017(6) 0.0016(5)
  C3' 0.0433(10) 0.0189(8) 0.0228(8) 0.0051(7) 0.0006(7) -0.0018(6)
  C4' 0.0519(12) 0.0159(8) 0.0368(10) 0.0053(8) 0.0010(9) 0.0032(7)
  C5' 0.0491(12) 0.0230(8) 0.0307(9) 0.0088(8) 0.0045(8) 0.0118(7)
  C6' 0.0375(10) 0.0250(8) 0.0186(7) 0.0074(7) 0.0029(7) 0.0047(6)
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 O1 . 1.9639(12) y
  Cu O2 . 1.9649(12) y
  Cu O3 . 1.9655(12) y
  Cu O5 1_455 2.3179(12) y
  Cu O6 . 2.4551(13) y
  Cu N1 . 2.0090(14) y
  S O5 . 1.4848(13) y
  S O6 . 1.4775(13) y
  S O7 . 1.4970(12) y
  S O8 . 1.4513(13) y
  O1 C1 . 1.256(2) ?
  O2 H23 . 0.79(3) ?
  O2 H24 . 0.73(3) ?
  O3 H31 . 0.76(3) ?
  O3 H32 . 0.80(3) ?
  O4 H41 . 0.72(3) ?
  O4 H42 . 0.77(3) ?
  N1 C6 . 1.334(2) ?
  N1 C2 . 1.348(2) ?
  N2 C1 . 1.307(2) ?
  N2 H21 . 0.78(3) ?
  N2 H22 . 0.88(3) ?
  C1 C2 . 1.496(2) ?
  C2 C3 . 1.383(2) ?
  C3 C4 . 1.388(3) ?
  C3 H3 . 0.96(2) ?
  C4 C5 . 1.370(3) ?
  C4 H4 . 0.95(3) ?
  C5 C6 . 1.388(3) ?
  C5 H5 . 0.92(3) ?
  C6 H6 . 0.91(2) ?
  Cu' O1' . 1.9847(12) y
  Cu' O2' . 1.9612(13) y
  Cu' O3' . 1.9750(12) y
  Cu' O5' . 2.3928(14) y
  Cu' O6' 1_455 2.4299(14) y
  Cu' N1' . 1.9845(14) y
  S' O5' . 1.4615(14) y
  S' O6' . 1.4740(13) y
  S' O7' . 1.4818(14) y
  S' O8' . 1.4891(13) y
  O1' C1' . 1.2614(19) ?
  O2' H23' . 0.78(3) ?
  O2' H24' . 0.79(3) ?
  O3' H31' . 0.73(3) ?
  O3' H32' . 0.86(3) ?
  O4' H41' . 0.88(3) ?
  O4' H42' . 0.67(3) ?
  N1' C6' . 1.335(2) ?
  N1' C2' . 1.345(2) ?
  N2' C1' . 1.304(2) ?
  N2' H21' . 0.83(3) ?
  N2' H22' . 0.82(3) ?
  C1' C2' . 1.501(2) ?
  C2' C3' . 1.380(2) ?
  C3' C4' . 1.387(3) ?
  C3' H3' . 0.89(3) ?
  C4' C5' . 1.380(3) ?
  C4' H4' . 0.93(3) ?
  C5' C6' . 1.381(3) ?
  C5' H5' . 0.88(3) ?
  C6' H6' . 0.87(2) ?