#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005313.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_2005313
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             2072
_journal_page_last              2073
_publ_section_title
;
Hydrogen-Bonding Patterns in Substituted Oxines. Redetermination of
        8-Hydroxy-7-iodoquinoline-5-sulfonic Acid
;
_chemical_formula_sum          'C9 H6 I1 N1 O4 S1'
_chemical_formula_weight        351.11
_symmetry_cell_setting          Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        'x, -y+1/2, z+1/2'
        '-x, -y, -z'
        '-x, y-1/2, -z-1/2'
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a                  9.5704(9)
_cell_length_b                  13.364(2)
_cell_length_c                  8.748(2)
_cell_angle_alpha               90
_cell_angle_beta                108.83(1)
_cell_angle_gamma               90
_cell_volume                    1059.0(3)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   2.202
_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       -0.2167(5)
                        .1204(3)
                                -0.3415(5)
                                        .028(1)
C2      1       -0.3625(6)
                        .1110(4)
                                -0.4043(7)
                                        .028(1)
C3      1       -0.4464(6)
                        .1012(4)
                                -0.3039(7)
                                        .031(1)
C4      1       -0.3805(6)
                        .1034(4)
                                -0.1390(7)
                                        .026(1)
C5      1       -0.1445(6)
                        .1196(4)
                                .0966(6)
                                        .022(1)
S5      1       -0.2337(2)
                        .0987(1)
                                .2430(2)
                                        .0260(3)
O51     1       -0.3552(4)
                        .1675(3)
                                .2107(5)
                                        .0357(9)
O52     1       -0.2834(4)
                        -.0049(3)
                                .2205(5)
                                        .0370(9)
O53     1       -0.1204(5)
                        .1160(3)
                                .3964(4)
                                        .043(1)
C6      1       .0052(6)
                        .1334(4)
                                .1469(7)
                                        .027(1)
I7      1       .31040(4)
                        .16897(3)
                                .12018(4)
                                        .0340(2)
C7      1       -0.2260(6)
                        .1167(4)
                                -.0717(6)
                                        .023(1)
O8      1       .0737(4)
                        .1433(3)
                                -0.2450(5)
                                        .0324(9)
C9      1       -0.1430(6)
                        .1245(4)
                                -0.1795(6)
                                        .022(1)
C8      1       .0105(6)
                        .1359(4)
                                -0.1279(6)
                                        .023(1)
C10     1       .0839(6)
                        .1432(4)
                                .0370(6)
                                        .023(1)
H1      1       -0.161(7)
                        .119(5) -0.395(8)
                                        .05
H2      1       -0.408(7)
                        .113(5) -0.512(8)
                                        .05
H3      1       -0.548(8)
                        .099(5) -0.346(8)
                                        .05
H4      1       -0.433(8)
                        .093(5) -.073(8)
                                        .05
H6      1       .068(7) .131(5) .267(9) .05
H8      1       .145(8) .105(5) -0.230(8)
                                        .05