#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202413.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_2202413
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m485
_journal_page_last  m486
_publ_section_title
;
Hexaaquacopper(II) 3-carboxy-4-hydroxybenzenesulfonate dihydrate
;
loop_
_publ_author_name
  'Jian-Fang Ma'
  'Jin Yang'
  'Jing-Fu Liu'
_chemical_formula_moiety  'H12 Cu O6 2+, 2C7 H5 O6 S 1-, 2H2 O'
_chemical_formula_sum  'C14 H26 Cu O20 S2'
_chemical_formula_iupac  '[Cu (H2 O)6] (C7 H5 O6 S)2, 2H2 O'
_chemical_formula_weight  642.01
_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  7.0298(9)
_cell_length_b  7.0749(15)
_cell_length_c  13.288(4)
_cell_angle_alpha  92.16(2)
_cell_angle_beta  90.259(18)
_cell_angle_gamma  112.236(12)
_cell_volume  611.2(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.744
_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
  C1 0.2205(3) 0.4403(3) 0.65438(15) 0.0244(4) Uani d . 1 . . C
  C2 0.2004(3) 0.3313(3) 0.56410(15) 0.0243(4) Uani d . 1 . . C
  H2 0.1638 0.1904 0.5634 0.029 Uiso calc R 1 . . H
  C3 0.2352(3) 0.4327(3) 0.47369(15) 0.0241(4) Uani d . 1 . . C
  C4 0.2928(4) 0.6457(4) 0.47607(17) 0.0284(5) Uani d . 1 . . C
  C5 0.3103(4) 0.7531(3) 0.56800(18) 0.0322(5) Uani d . 1 . . C
  H5 0.3472 0.8941 0.5695 0.039 Uiso calc R 1 . . H
  C6 0.2734(4) 0.6517(3) 0.65644(17) 0.0301(5) Uani d . 1 . . C
  H6 0.2835 0.7237 0.7176 0.036 Uiso calc R 1 . . H
  C7 0.2117(4) 0.3171(4) 0.37601(17) 0.0305(5) Uani d . 1 . . C
  O1 0.3123(3) 0.1933(3) 0.76643(13) 0.0416(5) Uani d . 1 . . O
  O2 -0.0378(3) 0.1691(2) 0.76838(12) 0.0308(4) Uani d . 1 . . O
  O3 0.2249(3) 0.4634(3) 0.84896(12) 0.0444(5) Uani d . 1 . . O
  O4 0.1564(3) 0.1200(3) 0.38535(12) 0.0418(5) Uani d . 1 . . O
  H4 0.1452 0.0634 0.3294 0.063 Uiso calc R 1 . . H
  O5 0.2416(4) 0.3988(3) 0.29508(12) 0.0467(5) Uani d . 1 . . O
  O6 0.3330(3) 0.7531(3) 0.39242(14) 0.0448(5) Uani d . 1 . . O
  H6A 0.3181 0.6754 0.3431 0.067 Uiso calc R 1 . . H
  OW1 0.6723(3) 0.2571(3) 0.88095(12) 0.0317(4) Uani d D 1 . . O
  OW2 0.4356(3) 0.1959(3) 1.08673(14) 0.0378(4) Uani d D 1 . . O
  OW3 0.2426(3) -0.0653(3) 0.92333(14) 0.0378(4) Uani d D 1 . . O
  OW4 0.8673(3) 0.6598(3) 0.95578(13) 0.0338(4) Uani d D 1 . . O
  S1 0.17750(9) 0.30792(8) 0.76709(4) 0.02569(16) Uani d . 1 . . S
  Cu1 0.5000 0.0000 1.0000 0.02392(14) Uani d S 1 . . Cu
  H1A 0.766(4) 0.237(4) 0.8420(19) 0.036 Uiso d D 1 . . H
  H1B 0.577(4) 0.252(4) 0.8364(18) 0.036 Uiso d D 1 . . H
  H2A 0.540(4) 0.304(3) 1.109(2) 0.036 Uiso d D 1 . . H
  H2B 0.339(4) 0.239(4) 1.071(2) 0.036 Uiso d D 1 . . H
  H3A 0.121(3) -0.157(4) 0.936(2) 0.036 Uiso d D 1 . . H
  H3B 0.222(4) -0.015(4) 0.8674(16) 0.036 Uiso d D 1 . . H
  H4A 0.854(4) 0.621(4) 1.0185(15) 0.036 Uiso d D 1 . . H
  H4B 0.819(4) 0.545(3) 0.9187(18) 0.036 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
  C1 0.0243(11) 0.0238(10) 0.0227(10) 0.0063(9) -0.0005(8) 0.0025(8)
  C2 0.0254(11) 0.0200(10) 0.0252(10) 0.0057(9) -0.0013(9) 0.0012(8)
  C3 0.0234(11) 0.0242(11) 0.0225(10) 0.0064(9) 0.0005(8) 0.0020(8)
  C4 0.0256(12) 0.0290(11) 0.0301(11) 0.0092(9) 0.0015(9) 0.0091(9)
  C5 0.0387(14) 0.0182(10) 0.0387(12) 0.0095(10) -0.0005(11) 0.0009(9)
  C6 0.0343(13) 0.0247(11) 0.0283(11) 0.0084(10) -0.0016(10) -0.0053(8)
  C7 0.0265(12) 0.0334(12) 0.0261(11) 0.0052(10) -0.0003(9) 0.0004(9)
  O1 0.0390(11) 0.0545(12) 0.0377(9) 0.0231(9) 0.0038(8) 0.0196(8)
  O2 0.0283(9) 0.0295(8) 0.0276(8) 0.0034(7) 0.0025(7) -0.0023(6)
  O3 0.0568(13) 0.0339(9) 0.0229(8) -0.0043(9) -0.0022(8) -0.0050(7)
  O4 0.0582(13) 0.0291(9) 0.0278(8) 0.0058(9) 0.0037(8) -0.0083(7)
  O5 0.0675(14) 0.0458(11) 0.0217(8) 0.0155(10) 0.0049(8) 0.0043(7)
  O6 0.0637(14) 0.0354(10) 0.0351(9) 0.0171(10) 0.0081(9) 0.0148(7)
  OW1 0.0306(9) 0.0335(9) 0.0317(8) 0.0130(8) 0.0021(7) 0.0023(7)
  OW2 0.0317(10) 0.0322(9) 0.0490(10) 0.0132(8) -0.0053(8) -0.0143(8)
  OW3 0.0268(9) 0.0374(10) 0.0413(9) 0.0021(8) -0.0092(8) 0.0139(8)
  OW4 0.0344(10) 0.0301(9) 0.0315(8) 0.0067(8) 0.0005(7) -0.0037(7)
  S1 0.0267(3) 0.0267(3) 0.0189(3) 0.0047(2) -0.0018(2) 0.0008(2)
  Cu1 0.0228(2) 0.0199(2) 0.0276(2) 0.00665(16) -0.00385(15) -0.00162(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
  C1 C2 . 1.379(3) ?
  C1 C6 . 1.397(3) ?
  C1 S1 . 1.763(2) ?
  C2 C3 . 1.397(3) ?
  C2 H2 . 0.930 ?
  C3 C4 . 1.403(3) ?
  C3 C7 . 1.482(3) ?
  C4 O6 . 1.340(3) yes
  C4 C5 . 1.394(3) ?
  C5 C6 . 1.374(3) ?
  C5 H5 . 0.930 ?
  C6 H6 . 0.930 ?
  C7 O5 . 1.221(3) yes
  C7 O4 . 1.310(3) yes
  O1 S1 . 1.462(2) yes
  O2 S1 . 1.4600(17) yes
  O3 S1 . 1.4608(18) yes
  O4 H4 . 0.820 ?
  O6 H6A . 0.820 ?
  OW1 Cu1 . 2.4175(18) yes
  OW1 H1A . 0.888(18) ?
  OW1 H1B . 0.884(18) ?
  OW2 Cu1 . 1.9527(18) yes
  OW2 H2A . 0.876(18) ?
  OW2 H2B . 0.873(17) ?
  OW3 Cu1 . 1.9596(18) yes
  OW3 H3A . 0.879(18) ?
  OW3 H3B . 0.871(17) ?
  OW4 H4A . 0.882(17) ?
  OW4 H4B . 0.879(18) ?
  Cu1 OW2 2_657 1.9527(18) ?
  Cu1 OW3 2_657 1.9596(18) ?
  Cu1 OW1 2_657 2.4175(18) ?