#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004732.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_2004732
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     984
_journal_page_last     986
_publ_section_title
;
A Photochromic Zwitterionic Viologen:
4,4'-Bipyridinium-1,1'-bis(2-ethylsulfonate) Monohydrate
;
_chemical_formula_iupac     'C14 H16 N2 O6 S2, H2 O1'
_chemical_formula_moiety     'C14 H16 N2 O6 S2,H2 O1'
_chemical_formula_sum     'C14 H18 N2 O7 S2'
_chemical_formula_weight     390.43
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,y,-z+1/2'
'-x,-y,-z'
x,-y,z+1/2
x+1/2,y+1/2,z
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
x+1/2,-y+1/2,z+1/2
_cell_length_a     25.016(6)
_cell_length_b     5.881(8)
_cell_length_c     11.299(8)
_cell_angle_alpha     90.0
_cell_angle_beta     98.17(3)
_cell_angle_gamma     90.0
_cell_volume     1645(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.576
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1  .33701(2)  .16440(9)  .12123(5)  .0305(2)
O1  .39465(6)  .1998(4)  .1512(2)  .0577(7)
O2  .32019(7)  .1449(3)  -.00680(16)  .0462(6)
O3  .31750(7)  -.0183(3)  .18876(18)  .0501(7)
N1  .36655(7)  .4563(3)  .35974(17)  .0298(5)
C1  .39609(8)  .6373(4)  .3384(2)  .0376(7)
C2  .44883(8)  .6554(4)  .3913(2)  .0360(7)
C3  .47161(7)  .4910(4)  .46978(19)  .0274(6)
C4  .43941(8)  .3049(4)  .4906(2)  .0362(7)
C5  .38714(8)  .2915(4)  .4330(2)  .0357(7)
C6  .30953(8)  .4418(4)  .2997(2)  .0371(7)
C7  .30544(8)  .4144(4)  .1663(2)  .0304(6)
H1  .3805  .7538  .2863  .0450
H2  .4698  .7824  .3737  .0432
H4  .4535  .1882  .5443  .0434
H5  .3656  .1632  .4457  .0428
H6a  .2927  .3149  .3311  .0445
H6b  .2912  .5771  .3161  .0445
H7a  .3220  .5424  .1352  .0364
H7b  .2683  .4096  .1337  .0364
O4  .50  .0588(5)  .25  .0627(12)
H8  .4731  .1558  .2197  .0751
_cod_database_code 2004732