#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004814.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_2004814
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1017
_journal_page_last     1019
_publ_section_title
;
8-Hydroxy-7-nitroquinoline-5-sulfonic Acid Monohydrate
;
_chemical_formula_moiety     'C9 H6 N2 O6 S, H2 O1'
_chemical_formula_sum     'C9 H8 N2 O7 S'
_chemical_formula_weight     288.23
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     7.8849(12)
_cell_length_b     8.2625(15)
_cell_length_c     9.975(2)
_cell_angle_alpha     86.11(2)
_cell_angle_beta     66.88(2)
_cell_angle_gamma     65.741(13)
_cell_volume     541.5(2)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.768
_cell_measurement_temperature     298(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 1 -0.1875(2)  .9383(2)  .3290(2)  .0286(3)
C2 1 -0.1442(3)  .9126(3)  .1883(2)  .0342(4)
C3 1  .0334(3)  .7721(3)  .0990(2)  .0350(5)
C4 1  .1598(3)  .6584(2)  .1589(2)  .0295(4)
C5 1  .2275(3)  .5613(2)  .3849(2)  .0248(4)
S5 1  .46253(6)  .37538(6)  .28737(5)  .0300(2)
O51 1  .6031(2)  .4520(2)  .2071(2)  .0543(4)
O52 1  .4289(2)  .2778(2)  .1928(2)  .0388(3)
O53 1  .5119(3)  .2743(2)  .4018(2)  .0552(5)
C6 1  .1631(3)  .5931(2)  .5323(2)  .0267(4)
C7 1  -.0141(3)  .7450(2)  .6128(2)  .0264(4)
N7 1  -.0714(2)  .7654(2)  .7703(2)  .0308(4)
O71 1 -0.1633(3)  .9180(2)  .8341(2)  .0490(4)
O72 1  -.0238(2)  .6305(2)  .83082(15)  .0396(3)
C8 1 -0.1325(3)  .8675(2)  .5494(2)  .0262(4)
O8 1 -0.3001(2) 1.0156(2)  .6092(2)  .0373(3)
C9 1  -.0676(3)  .8271(2)  .3953(2)  .0243(4)
C10 1  .1107(2)  .6789(2)  .3108(2)  .0241(4)
O' 1 -0.5392(3) 1.1988(3)  .8649(2)  .0617(5)
H1 1 -0.294(4)   1.030(3)    .381(3)    .046(6)
H2 1 -0.236(4)    .991(3)    .156(3)    .045(6)
H3 1  .063(3)    .756(3)    .000(3)    .035(5)
H4 1  .276(3)    .570(3)    .097(2)    .034(5)
H6 1  .231(3)    .520(3)    .588(2)    .039(6)
H8 1 -0.340(5)   1.046(4)    .699(4)    .076(10)
H1' 1 -0.583(5)   1.302(5)    .841(4)    .084(11)
H2' 1 -0.545(8)   1.195(6)    .944(5)    .14(2)
_cod_database_code 2004814