#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202415.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_2202415
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m483
_journal_page_last  m484
_publ_section_title
;
Hexaaquanickel(II) 3-carboxy-4-hydroxybenzenesulfonate tetrahydrate
;
loop_
_publ_author_name
  'Jian-Fang Ma'
  'Jin Yang'
  'Jing-Fu Liu'
_chemical_formula_moiety  'H12 Ni O6 2+, 2C7 H5 O6 S 1-, 4H2 O'
_chemical_formula_sum  'C14 H30 Ni O22 S2'
_chemical_formula_iupac  '[Ni (H2 O)6] (C7 H5 O6 S)2, 4H2 O'
_chemical_formula_weight  673.21
_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  6.5380(9)
_cell_length_b  7.2199(10)
_cell_length_c  14.534(4)
_cell_angle_alpha  92.931(16)
_cell_angle_beta  96.494(16)
_cell_angle_gamma  102.727(12)
_cell_volume  662.9(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.686
_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 0.3984(4) 0.1628(3) 0.35573(17) 0.0278(5) Uani d . 1 . . C
  C2 0.3124(4) 0.1629(3) 0.43782(17) 0.0279(5) Uani d . 1 . . C
  H2 0.1687 0.1125 0.4380 0.033 Uiso calc R 1 . . H
  C3 0.4391(4) 0.2378(3) 0.52047(17) 0.0273(5) Uani d . 1 . . C
  C4 0.6558(4) 0.3165(4) 0.51950(18) 0.0295(6) Uani d . 1 . . C
  C5 0.7410(4) 0.3130(4) 0.43618(19) 0.0355(6) Uani d . 1 . . C
  H5 0.8848 0.3617 0.4355 0.043 Uiso calc R 1 . . H
  C6 0.6144(4) 0.2382(4) 0.35461(19) 0.0343(6) Uani d . 1 . . C
  H6 0.6722 0.2378 0.2990 0.041 Uiso calc R 1 . . H
  C7 0.3473(4) 0.2389(4) 0.60864(18) 0.0316(6) Uani d . 1 . . C
  O1 0.0942(4) 0.2087(3) 0.23422(16) 0.0517(6) Uani d . 1 . . O
  O2 0.3624(3) 0.0621(3) 0.17979(14) 0.0482(6) Uani d . 1 . . O
  O3 0.1033(3) -0.1100(3) 0.26806(13) 0.0381(5) Uani d . 1 . . O
  O4 0.1434(3) 0.1633(3) 0.59849(14) 0.0474(6) Uani d . 1 . . O
  H4 0.0996 0.1669 0.6491 0.071 Uiso calc R 1 . . H
  O5 0.4502(3) 0.3030(3) 0.68376(13) 0.0438(5) Uani d . 1 . . O
  O6 0.7848(3) 0.3981(3) 0.59650(14) 0.0432(5) Uani d . 1 . . O
  H6A 0.7175 0.3916 0.6410 0.065 Uiso calc R 1 . . H
  OW1 0.7004(4) 0.3312(3) 0.97347(16) 0.0486(6) Uani d D 1 . . O
  OW2 0.7265(3) 0.7363(3) 0.97940(14) 0.0395(5) Uani d D 1 . . O
  OW3 0.6189(3) 0.5222(3) 1.13815(13) 0.0406(5) Uani d D 1 . . O
  OW4 0.7348(3) 0.0508(3) 0.09873(15) 0.0427(5) Uani d D 1 . . O
  OW5 0.0476(4) 0.5520(3) 0.16465(15) 0.0440(5) Uani d D 1 . . O
  S1 0.23022(10) 0.07503(9) 0.25133(4) 0.02897(18) Uani d . 1 . . S
  Ni1 0.5000 0.5000 1.0000 0.02897(16) Uani d S 1 . . Ni
  H1A 0.750(5) 0.253(4) 1.0117(19) 0.043 Uiso d D 1 . . H
  H1B 0.803(4) 0.374(4) 0.940(2) 0.043 Uiso d D 1 . . H
  H2A 0.721(5) 0.787(4) 0.9240(15) 0.043 Uiso d D 1 . . H
  H2B 0.743(5) 0.835(3) 1.0213(18) 0.043 Uiso d D 1 . . H
  H3A 0.589(5) 0.595(4) 1.1831(18) 0.043 Uiso d D 1 . . H
  H3B 0.756(3) 0.523(4) 1.153(2) 0.043 Uiso d D 1 . . H
  H4A 0.834(4) 0.097(4) 0.1467(17) 0.043 Uiso d D 1 . . H
  H4B 0.610(4) 0.028(4) 0.122(2) 0.043 Uiso d D 1 . . H
  H5A 0.086(5) 0.463(4) 0.196(2) 0.043 Uiso d D 1 . . H
  H5B 0.093(5) 0.658(3) 0.2035(19) 0.043 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 0.0303(13) 0.0270(12) 0.0263(12) 0.0074(10) 0.0026(10) 0.0035(10)
  C2 0.0257(12) 0.0296(13) 0.0290(13) 0.0062(10) 0.0054(10) 0.0034(10)
  C3 0.0282(13) 0.0272(13) 0.0287(13) 0.0087(10) 0.0072(10) 0.0035(10)
  C4 0.0284(13) 0.0279(13) 0.0313(13) 0.0058(10) 0.0012(11) 0.0012(10)
  C5 0.0248(13) 0.0400(15) 0.0393(15) 0.0005(11) 0.0073(11) 0.0038(12)
  C6 0.0333(14) 0.0377(15) 0.0330(14) 0.0044(12) 0.0138(12) 0.0063(11)
  C7 0.0334(14) 0.0327(14) 0.0302(14) 0.0099(11) 0.0064(11) 0.0020(11)
  O1 0.0559(14) 0.0447(12) 0.0537(13) 0.0218(11) -0.0148(11) -0.0005(10)
  O2 0.0407(12) 0.0726(15) 0.0281(10) 0.0032(11) 0.0123(9) 0.0001(10)
  O3 0.0450(11) 0.0347(10) 0.0304(10) -0.0024(9) 0.0118(9) -0.0015(8)
  O4 0.0347(11) 0.0699(15) 0.0324(11) -0.0017(10) 0.0144(9) -0.0077(10)
  O5 0.0399(11) 0.0624(14) 0.0275(10) 0.0110(10) 0.0031(9) -0.0053(9)
  O6 0.0315(10) 0.0584(13) 0.0343(11) 0.0037(9) -0.0023(8) -0.0029(9)
  OW1 0.0572(14) 0.0538(14) 0.0489(13) 0.0319(12) 0.0238(11) 0.0145(11)
  OW2 0.0507(12) 0.0374(11) 0.0297(10) 0.0062(10) 0.0090(9) 0.0049(8)
  OW3 0.0433(12) 0.0544(13) 0.0261(10) 0.0160(10) 0.0047(9) -0.0010(9)
  OW4 0.0349(11) 0.0509(13) 0.0411(11) 0.0097(10) 0.0022(9) -0.0018(10)
  OW5 0.0520(13) 0.0351(11) 0.0455(12) 0.0135(10) 0.0037(10) -0.0023(9)
  S1 0.0312(3) 0.0316(3) 0.0238(3) 0.0055(3) 0.0045(3) 0.0042(2)
  Ni1 0.0345(3) 0.0309(3) 0.0238(2) 0.0106(2) 0.00686(19) 0.00235(18)
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 . 1.375(4) ?
  C1 C6 . 1.399(4) ?
  C1 S1 . 1.769(3) ?
  C2 C3 . 1.390(4) ?
  C2 H2 . 0.930 ?
  C3 C4 . 1.407(4) ?
  C3 C7 . 1.476(3) ?
  C4 O6 . 1.346(3) yes
  C4 C5 . 1.390(4) ?
  C5 C6 . 1.378(4) ?
  C5 H5 . 0.930 ?
  C6 H6 . 0.930 ?
  C7 O5 . 1.226(3) yes
  C7 O4 . 1.313(3) yes
  O1 S1 . 1.462(2) yes
  O2 S1 . 1.437(2) yes
  O3 S1 . 1.4569(19) yes
  O4 H4 . 0.820 ?
  O6 H6A . 0.820 ?
  OW1 Ni1 . 2.030(2) yes
  OW1 H1A . 0.898(18) ?
  OW1 H1B . 0.883(18) ?
  OW2 Ni1 . 2.057(2) yes
  OW2 H2A . 0.902(18) ?
  OW2 H2B . 0.893(18) ?
  OW3 Ni1 . 2.054(2) yes
  OW3 H3A . 0.882(18) ?
  OW3 H3B . 0.894(18) ?
  OW4 H4A . 0.894(18) ?
  OW4 H4B . 0.902(18) ?
  OW5 H5A . 0.872(18) ?
  OW5 H5B . 0.902(18) ?
  Ni1 OW1 2_667 2.030(2) ?
  Ni1 OW3 2_667 2.054(2) ?
  Ni1 OW2 2_667 2.057(2) ?