#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200739.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_2200739
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m485
_journal_page_last  m487
_publ_section_title
;
Hexaaquanickel(II) bis(p-tolylsulfonate)
;
loop_
_publ_author_name
  'Batsanov, Andrei S.'
  'Howard, Judith A. K.'
  'Moore, Nichola S.'
  'Kilner, Melvyn'
_chemical_formula_moiety  'Ni O6 H12 2+,2(C7 H7 O3 S 1-)'
_chemical_formula_sum  'C14 H26 Ni O12 S2'
_chemical_formula_iupac  '[Ni (H2 O1)6] (C7 H7 O3 S)2'
_chemical_formula_weight  509.18
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.9140(10)
_cell_length_b  6.2990(10)
_cell_length_c  24.933(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.719(15)
_cell_angle_gamma  90.00
_cell_volume  1085.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  150(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
  Ni  .5000  .5000  .0000  .01655(14) Uani d S 1 . . Ni
  S  -.01007(11)  .10018(12)  .09502(3)  .01774(17) Uani d . 1 . . S
  O1  .2584(4)  .5957(5)  .04068(13)  .0389(7) Uani d . 1 . . O
  H011  .233(7)  .715(8)  .0493(19)  .054(15) Uiso d . 1 . . H
  H012  .187(6)  .519(7)  .0570(16)  .035(11) Uiso d . 1 . . H
  O2  .6817(4)  .5971(4)  .06173(11)  .0314(6) Uani d . 1 . . O
  H021  .790(8)  .518(9)  .064(2)  .074(17) Uiso d . 1 . . H
  H022  .728(6)  .723(8)  .0622(18)  .051(14) Uiso d . 1 . . H
  O3  .4859(4)  .2076(4)  .03275(10)  .0258(5) Uani d . 1 . . O
  H031  .589(7)  .158(8)  .0472(18)  .058(15) Uiso d . 1 . . H
  H032  .386(7)  .150(7)  .0455(18)  .053(14) Uiso d . 1 . . H
  O4  -.1902(3)  .0109(4)  .07327(9)  .0250(5) Uani d . 1 . . O
  O5  .1605(3)  .0066(4)  .07035(8)  .0240(5) Uani d . 1 . . O
  O6  -.0082(3)  .3329(3)  .09292(9)  .0234(5) Uani d . 1 . . O
  C1  -.0003(4)  .0274(5)  .16377(12)  .0194(6) Uani d . 1 . . C
  C2  -.0562(5)  .1690(6)  .20302(14)  .0259(7) Uani d . 1 . . C
  H2  -.090(6)  .312(7)  .1936(15)  .038(11) Uiso d . 1 . . H
  C3  -.0495(5)  .1079(7)  .25688(14)  .0304(8) Uani d . 1 . . C
  H3  -.077(6)  .211(7)  .2840(17)  .052(13) Uiso d . 1 . . H
  C4  .0131(5)  -.0932(6)  .27168(13)  .0274(7) Uani d . 1 . . C
  C5  .0660(5)  -.2344(6)  .23150(14)  .0291(8) Uani d . 1 . . C
  H5  .116(5)  -.373(6)  .2418(13)  .021(9) Uiso d . 1 . . H
  C6  .0603(5)  -.1769(6)  .17783(14)  .0257(7) Uani d . 1 . . C
  H6  .101(6)  -.271(7)  .1525(16)  .045(12) Uiso d . 1 . . H
  C7  .0302(7)  -.1585(9)  .32990(16)  .0406(10) Uani d . 1 . . C
  H71  -.015(8)  -.304(10)  .335(2)  .082(19) Uiso d . 1 . . H
  H72  .159(8)  -.145(8)  .3437(19)  .065(15) Uiso d . 1 . . H
  H73  -.043(7)  -.067(8)  .3499(18)  .054(14) 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
  Ni  .0162(2)  .0104(2)  .0231(3)  -.0002(2)  .00174(19)  -.0008(2)
  S  .0188(3)  .0122(3)  .0222(4)  -.0008(3)  .0002(3)  .0001(3)
  O1  .0370(15)  .0158(13)  .065(2)  .0014(12)  .0306(14)  .0010(14)
  O2  .0340(14)  .0158(12)  .0441(15)  -.0008(11)  -.0138(12)  -.0027(12)
  O3  .0214(12)  .0161(11)  .0398(14)  -.0007(10)  -.0001(11)  .0071(11)
  O4  .0249(11)  .0176(11)  .0322(12)  -.0035(10)  -.0082(9)  .0037(11)
  O5  .0259(11)  .0189(11)  .0273(11)  .0012(10)  .0072(9)  .0000(11)
  O6  .0258(11)  .0123(10)  .0320(12)  -.0007(9)  -.0007(9)  .0022(10)
  C1  .0158(13)  .0182(16)  .0244(15)  -.0001(12)  .0012(11)  .0007(13)
  C2  .0249(16)  .0234(17)  .0292(17)  .0038(14)  -.0009(13)  -.0032(15)
  C3  .0273(18)  .038(2)  .0255(18)  .0070(16)  -.0013(14)  -.0064(17)
  C4  .0196(15)  .041(2)  .0218(16)  -.0020(15)  -.0009(12)  .0005(16)
  C5  .0300(18)  .0269(19)  .0303(18)  .0006(15)  -.0002(14)  .0059(16)
  C6  .0303(17)  .0224(17)  .0244(16)  .0026(14)  .0029(13)  .0016(15)
  C7  .038(2)  .057(3)  .0263(19)  .001(2)  -.0036(17)  .006(2)
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
  Ni O3 . 2.018(2) yes
  Ni O1 . 2.056(3) yes
  Ni O2 . 2.067(3) yes
  S O5 . 1.461(2) yes
  S O4 . 1.465(2) yes
  S O6 . 1.467(2) yes
  S C1 . 1.775(3) yes
  O1 H011 .  .80(5) ?
  O1 H012 .  .80(4) ?
  O2 H021 .  .90(6) ?
  O2 H022 .  .85(5) ?
  O3 H031 .  .86(5) ?
  O3 H032 .  .85(5) ?
  C1 C2 . 1.383(4) ?
  C1 C6 . 1.396(4) ?
  C2 C3 . 1.397(5) ?
  C2 H2 .  .96(4) ?
  C3 C4 . 1.387(5) ?
  C3 H3 .  .96(4) ?
  C4 C5 . 1.392(5) ?
  C4 C7 . 1.512(5) ?
  C5 C6 . 1.386(5) ?
  C5 H5 .  .97(4) ?
  C6 H6 .  .91(4) ?
  C7 H71 .  .98(6) ?
  C7 H72 .  .96(5) ?
  C7 H73 .  .92(5) ?