#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008922.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_2008922
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1457
_journal_page_last  1460
_publ_section_title
;
Tetraaqua(2,2'-bipyridyl-N,N')cadmium(II) sulfate and
catena-poly[[[diaqua(2,2'-bipyridyl-N,N')cadmium(II)]-\m-(sulfato-O:O')]
hydrate]
;
loop_
_publ_author_name
  'Miguel Harvey'
  'Sergio Baggio'
  'Ricardo Baggio'
  "Alvaro Mombr\'u"
_chemical_formula_sum  'C10 H14 Cd N2 O7 S'
_chemical_formula_iupac  '[Cd (S O4) (C10 H8 N2)(H2 O)2], H2 O'
_chemical_formula_weight  418.69
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  20.998(4)
_cell_length_b  6.8230(10)
_cell_length_c  20.001(4)
_cell_angle_alpha  90.00
_cell_angle_beta  94.88(3)
_cell_angle_gamma  90.00
_cell_volume  2855.1(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.948
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1A 0.13388(2) 0.86346(6) 0.37737(2) 0.02347(13) Uani d . 1 . Cd
  S1A 0.16656(7) 0.3625(2) 0.41054(7) 0.0268(3) Uani d . 1 . S
  O1A 0.1471(3) 0.5261(6) 0.3662(2) 0.0443(13) Uani d . 1 . O
  O2A 0.1249(2) 0.1943(6) 0.3942(3) 0.0479(14) Uani d . 1 . O
  O3A 0.2334(2) 0.3127(7) 0.4001(3) 0.0487(13) Uani d . 1 . O
  O4A 0.1638(2) 0.4194(7) 0.4812(2) 0.0435(12) Uani d . 1 . O
  O1WA 0.2389(2) 0.9207(8) 0.3640(3) 0.0426(12) Uani d D 1 . O
  O2WA 0.1449(2) 0.8023(8) 0.4903(2) 0.0354(11) Uani d D 1 . O
  N1A 0.1003(2) 0.8725(7) 0.2656(2) 0.0262(11) Uani d . 1 . N
  N2A 0.0241(2) 0.8505(7) 0.3676(2) 0.0264(11) Uani d . 1 . N
  C1A 0.1405(3) 0.8703(10) 0.2176(3) 0.0375(15) Uani d . 1 . C
  H1A 0.1842(3) 0.8717(10) 0.2301(3) 0.045 Uiso d R 1 . H
  C2A 0.1204(4) 0.8656(11) 0.1499(4) 0.048(2) Uani d . 1 . C
  H2A 0.1494(4) 0.8667(11) 0.1173(4) 0.058 Uiso d R 1 . H
  C3A 0.0554(4) 0.8603(10) 0.1327(3) 0.046(2) Uani d . 1 . C
  H3A 0.0401(4) 0.8580(10) 0.0877(3) 0.055 Uiso d R 1 . H
  C4A 0.0133(3) 0.8584(9) 0.1809(3) 0.037(2) Uani d . 1 . C
  H4A -0.0304(3) 0.8529(9) 0.1690(3) 0.045 Uiso d R 1 . H
  C5A 0.0368(3) 0.8645(8) 0.2491(3) 0.0245(12) Uani d . 1 . C
  C6A -0.0054(3) 0.8613(8) 0.3042(3) 0.0258(12) Uani d . 1 . C
  C7A -0.0716(3) 0.8674(10) 0.2938(4) 0.041(2) Uani d . 1 . C
  H7A -0.0915(3) 0.8765(10) 0.2505(4) 0.049 Uiso d R 1 . H
  C8A -0.1082(3) 0.8607(10) 0.3485(4) 0.045(2) Uani d . 1 . C
  H8A -0.1526(3) 0.8630(10) 0.3423(4) 0.054 Uiso d R 1 . H
  C9A -0.0777(4) 0.8496(11) 0.4120(4) 0.049(2) Uani d . 1 . C
  H9A -0.1013(4) 0.8455(11) 0.4493(4) 0.059 Uiso d R 1 . H
  C10A -0.0122(3) 0.8445(10) 0.4198(3) 0.039(2) Uani d . 1 . C
  H10A 0.0079(3) 0.8370(10) 0.4630(3) 0.047 Uiso d R 1 . H
  Cd1B 0.35411(2) 0.17325(6) 0.11508(2) 0.02504(13) Uani d . 1 . Cd
  S1B 0.30924(7) 0.6790(2) 0.12160(8) 0.0266(3) Uani d . 1 . S
  O1B 0.3538(2) 0.5130(6) 0.1328(2) 0.0344(10) Uani d . 1 . O
  O2B 0.2553(3) 0.6177(7) 0.0754(3) 0.061(2) Uani d . 1 . O
  O3B 0.2870(2) 0.7421(7) 0.1855(2) 0.0432(12) Uani d . 1 . O
  O4B 0.3419(3) 0.8430(6) 0.0909(3) 0.0480(13) Uani d . 1 . O
  O1WB 0.3292(3) 0.1140(9) 0.2220(3) 0.0428(12) Uani d D 1 . O
  O2WB 0.2542(2) 0.2269(8) 0.0726(3) 0.0482(14) Uani d D 1 . O
  N1B 0.4611(2) 0.1477(7) 0.1499(3) 0.0334(12) Uani d . 1 . N
  N2B 0.4130(2) 0.2382(7) 0.0239(3) 0.0308(11) Uani d . 1 . N
  C1B 0.4826(3) 0.1033(12) 0.2133(4) 0.045(2) Uani d . 1 . C
  H1B 0.4534(3) 0.0747(12) 0.2444(4) 0.055 Uiso d R 1 . H
  C2B 0.5474(4) 0.0974(13) 0.2334(5) 0.066(3) Uani d . 1 . C
  H2B 0.5615(4) 0.0640(13) 0.2773(5) 0.079 Uiso d R 1 . H
  C3B 0.5903(4) 0.1425(13) 0.1883(6) 0.071(3) Uani d . 1 . C
  H3B 0.6339(4) 0.1428(13) 0.2013(6) 0.085 Uiso d R 1 . H
  C4B 0.5681(3) 0.1870(11) 0.1235(5) 0.055(2) Uani d . 1 . C
  H4B 0.5970(3) 0.2165(11) 0.0921(5) 0.065 Uiso d R 1 . H
  C5B 0.5032(3) 0.1889(9) 0.1045(4) 0.0350(15) Uani d . 1 . C
  C6B 0.4773(3) 0.2314(9) 0.0350(3) 0.0316(14) Uani d . 1 . C
  C7B 0.5165(4) 0.2594(10) -0.0168(4) 0.050(2) Uani d . 1 . C
  H7B 0.5607(4) 0.2523(10) -0.0084(4) 0.060 Uiso d R 1 . H
  C8B 0.4893(5) 0.2992(11) -0.0805(4) 0.062(3) Uani d . 1 . C
  H8B 0.5150(5) 0.3167(11) -0.1157(4) 0.075 Uiso d R 1 . H
  C9B 0.4240(5) 0.3114(11) -0.0921(4) 0.056(2) Uani d . 1 . C
  H9B 0.4046(5) 0.3406(11) -0.1344(4) 0.067 Uiso d R 1 . H
  C10B 0.3875(4) 0.2790(10) -0.0376(3) 0.046(2) Uani d . 1 . C
  H10B 0.3433(4) 0.2861(10) -0.0450(3) 0.055 Uiso d R 1 . H
  O1W 0.3018(3) 0.6634(8) 0.4473(3) 0.0439(12) Uani d D 1 . O
  O2W 0.2512(3) 0.4062(9) 0.2567(3) 0.064(2) Uani d . 1 . O
  H1W1 0.250(3)  1.018(5)  0.372(3)  0.011(16) Uiso d D 1 . H
  H2W1 0.148(5)  0.696(5)  0.487(5)  0.11(5)  Uiso d D 1 . H
  H2W2 0.168(3)  0.851(10)  0.513(3)  0.05(3)  Uiso d D 1 . H
  H1W3 0.315(3)  0.182(9)  0.243(4)  0.06(3)  Uiso d D 1 . H
  H1W4 0.312(3)  0.030(8)  0.210(4)  0.05(3)  Uiso d D 1 . H
  H2W4 0.248(4)  0.328(6)  0.063(4)  0.05(3)  Uiso d D 1 . H
  H1W6 0.304(4)  0.561(5)  0.442(4)  0.03(2)  Uiso d 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
  Cd1A 0.0233(2) 0.0203(2) 0.0257(2) -0.0007(2) -0.0048(2) 0.0008(2)
  S1A 0.0286(7) 0.0176(7) 0.0323(8) -0.0013(6) -0.0079(6) 0.0025(6)
  O1A 0.082(4) 0.018(2) 0.029(2) 0.003(2) -0.018(2) 0.005(2)
  O2A 0.030(2) 0.016(2) 0.094(4) -0.003(2) -0.018(3) -0.003(2)
  O3A 0.028(2) 0.043(3) 0.074(4) -0.002(2) 0.002(2) -0.011(3)
  O4A 0.061(3) 0.040(3) 0.029(2) 0.008(2) 0.003(2) 0.005(2)
  O1WA 0.028(2) 0.040(3) 0.059(3) -0.005(2) 0.003(2) -0.005(3)
  O2WA 0.044(3) 0.039(3) 0.022(2) 0.004(2) -0.007(2) -0.003(2)
  N1A 0.024(2) 0.032(3) 0.021(2) 0.003(2) -0.003(2) 0.001(2)
  N2A 0.024(2) 0.025(3) 0.030(3) -0.003(2) 0.003(2) -0.002(2)
  C1A 0.033(3) 0.042(4) 0.038(3) 0.005(3) 0.010(3) 0.001(3)
  C2A 0.063(5) 0.051(5) 0.033(4) 0.003(4) 0.016(4) 0.002(3)
  C3A 0.073(5) 0.043(4) 0.021(3) 0.005(4) -0.002(3) 0.001(3)
  C4A 0.039(4) 0.033(4) 0.037(3) 0.001(3) -0.015(3) -0.004(3)
  C5A 0.028(3) 0.018(3) 0.025(3) -0.001(2) -0.005(2) 0.003(2)
  C6A 0.027(3) 0.019(3) 0.029(3) -0.004(2) -0.005(2) 0.001(2)
  C7A 0.022(3) 0.035(4) 0.063(5) -0.002(3) -0.006(3) -0.003(3)
  C8A 0.017(3) 0.043(4) 0.076(5) -0.003(3) 0.008(3) -0.001(4)
  C9A 0.042(4) 0.054(5) 0.056(5) -0.004(4) 0.029(4) -0.004(4)
  C10A 0.037(4) 0.049(4) 0.032(3) -0.010(3) 0.009(3) -0.005(3)
  Cd1B 0.0207(2) 0.0228(2) 0.0312(2) -0.0002(2) -0.0006(2) -0.0002(2)
  S1B 0.0256(7) 0.0187(7) 0.0351(8) 0.0011(5) -0.0005(6) 0.0011(6)
  O1B 0.029(2) 0.023(2) 0.050(3) 0.005(2) -0.008(2) -0.004(2)
  O2B 0.055(3) 0.039(3) 0.080(4) 0.009(3) -0.039(3) -0.005(3)
  O3B 0.052(3) 0.036(3) 0.046(3) 0.002(2) 0.029(2) -0.002(2)
  O4B 0.071(4) 0.024(2) 0.052(3) -0.005(2) 0.024(3) 0.000(2)
  O1WB 0.051(3) 0.044(3) 0.034(3) -0.008(3) 0.009(3) -0.003(3)
  O2WB 0.031(3) 0.039(3) 0.069(4) 0.010(2) -0.025(2) -0.012(3)
  N1B 0.023(3) 0.035(3) 0.041(3) 0.004(2) -0.004(2) -0.005(2)
  N2B 0.033(3) 0.025(3) 0.034(3) -0.006(2) 0.003(2) 0.000(2)
  C1B 0.037(4) 0.054(5) 0.043(4) 0.002(3) -0.008(3) 0.000(3)
  C2B 0.057(5) 0.067(6) 0.068(6) 0.020(5) -0.034(5) -0.007(5)
  C3B 0.025(4) 0.067(6) 0.118(9) 0.006(4) -0.018(5) -0.014(6)
  C4B 0.021(3) 0.054(5) 0.087(6) 0.003(3) -0.001(4) -0.004(4)
  C5B 0.024(3) 0.023(3) 0.058(4) 0.004(2) 0.003(3) -0.004(3)
  C6B 0.030(3) 0.020(3) 0.046(4) 0.000(2) 0.012(3) -0.006(3)
  C7B 0.047(4) 0.030(4) 0.078(6) -0.004(3) 0.033(4) -0.011(4)
  C8B 0.106(8) 0.032(4) 0.055(5) -0.008(4) 0.047(5) -0.005(4)
  C9B 0.096(7) 0.034(4) 0.040(4) -0.010(4) 0.012(5) 0.003(3)
  C10B 0.060(5) 0.038(4) 0.040(4) -0.014(4) -0.002(4) 0.005(3)
  O1W 0.039(3) 0.040(3) 0.051(3) -0.003(2) 0.002(2) 0.002(3)
  O2W 0.078(4) 0.058(4) 0.059(4) 0.000(3) 0.030(3) 0.008(3)
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
  Cd1A O1WA . 2.277(5) Y
  Cd1A O2WA . 2.288(4) Y
  Cd1A N1A . 2.287(4) Y
  Cd1A O2A 1_565 2.293(4) Y
  Cd1A N2A . 2.299(5) Y
  Cd1A O1A . 2.332(4) Y
  S1A O1A . 1.461(4) Y
  S1A O2A . 1.463(4) Y
  S1A O4A . 1.471(5) Y
  S1A O3A . 1.475(5) Y
  N1A C1A . 1.332(8) N
  N1A C5A . 1.348(7) N
  N2A C10A . 1.343(8) N
  N2A C6A . 1.365(7) N
  C1A C2A . 1.383(9) N
  C2A C3A . 1.377(11) N
  C3A C4A . 1.363(10) N
  C4A C5A . 1.411(8) N
  C5A C6A . 1.471(9) N
  C6A C7A . 1.390(9) N
  C7A C8A . 1.390(10) N
  C8A C9A . 1.376(11) N
  C9A C10A . 1.372(10) N
  Cd1B O2WB . 2.225(5) Y
  Cd1B O1WB . 2.280(5) Y
  Cd1B N1B . 2.301(5) Y
  Cd1B O4B 1_545 2.314(4) Y
  Cd1B N2B . 2.331(5) Y
  Cd1B O1B . 2.345(4) Y
  S1B O2B . 1.460(5) Y
  S1B O3B . 1.463(4) Y
  S1B O4B . 1.474(5) Y
  S1B O1B . 1.474(4) Y
  N1B C1B . 1.344(8) N
  N1B C5B . 1.350(9) N
  N2B C10B . 1.329(8) N
  N2B C6B . 1.351(8) N
  C1B C2B . 1.385(11) N
  C2B C3B . 1.363(13) N
  C3B C4B . 1.375(13) N
  C4B C5B . 1.382(9) N
  C5B C6B . 1.478(9) N
  C6B C7B . 1.390(9) N
  C7B C8B . 1.377(12) N
  C8B C9B . 1.374(13) N
  C9B C10B . 1.402(10) N