#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202593.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_2202593
loop_
_publ_author_name
'Savarimuthu Francis'
'Packianathan Thomas Muthiah'
'Gabriele Bocelli'
'Andrea Cantoni'
_publ_section_title
;
Hydrogen-bonded supramolecular motifs in
aqua(8-hydroxyquinoline-5-sulfonato-\k^2^N,O)potassium(I)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1154
_journal_page_last               m1156
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[K (C9 H6 N O4 S) (H2 O)]'
_chemical_formula_moiety         'C9 H8 K N O5 S'
_chemical_formula_structural     'K +, C9 H6 N O4 S -, H2 0'
_chemical_formula_sum            'C9 H8 K N O5 S'
_chemical_formula_weight         281.33
_chemical_name_common            'Potassium HQS monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.885(2)
_cell_length_b                   10.083(2)
_cell_length_c                   11.269(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1102.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.696
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293(2)K' was changed to '293(2)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202593
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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
K 0.0258(3) 0.0299(3) 0.0306(3) -0.0036(3) 0.0073(3) 0.0010(3)
S1 0.0196(3) 0.0214(3) 0.0265(3) -0.0016(3) 0.0065(3) -0.0028(3)
O1 0.0331(12) 0.0366(12) 0.0300(11) -0.0010(11) 0.0023(10) -0.0077(10)
O1W 0.0311(12) 0.0378(12) 0.0356(12) -0.0032(10) 0.0053(10) -0.0024(10)
O2 0.0272(11) 0.0277(11) 0.0424(12) 0.0034(10) 0.0138(10) -0.0086(9)
O3 0.0305(12) 0.0310(12) 0.0452(13) -0.0071(10) 0.0137(10) 0.0077(10)
O4 0.0199(9) 0.0311(11) 0.0308(10) 0.0017(9) 0.0020(8) 0.0089(9)
N1 0.0276(12) 0.0201(11) 0.0265(12) -0.0024(10) 0.0117(10) 0.0027(9)
C2 0.0362(16) 0.0233(13) 0.0256(14) -0.0038(13) 0.0080(12) 0.0055(11)
C3 0.0355(16) 0.0238(13) 0.0244(14) 0.0065(13) 0.0053(12) 0.0071(11)
C4 0.0245(13) 0.0242(13) 0.0255(13) 0.0031(12) 0.0055(11) 0.0033(11)
C5 0.0188(11) 0.0190(12) 0.0196(12) -0.0003(10) 0.0043(10) 0.0001(9)
C6 0.0258(14) 0.0206(12) 0.0233(12) -0.0006(11) 0.0062(11) 0.0069(10)
C7 0.0258(13) 0.0234(13) 0.0253(13) 0.0022(12) 0.0043(11) 0.0075(11)
C8 0.0184(12) 0.0212(12) 0.0189(12) -0.0002(11) 0.0031(10) -0.0018(10)
C9 0.0209(12) 0.0169(11) 0.0158(11) 0.0003(10) 0.0031(9) -0.0015(9)
C10 0.0232(12) 0.0153(11) 0.0150(10) -0.0005(10) 0.0059(9) -0.0004(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
K 0.84921(7) -0.00150(7) -0.14905(6) 0.0285(2) Uani . . 1.000 K
S1 0.87498(7) 0.27622(7) 0.08417(6) 0.0222(2) Uani . . 1.000 S
O1 0.9203(2) 0.3012(2) 0.2136(2) 0.0337(7) Uani . . 1.000 O
O1W 0.8808(2) -0.1431(2) -0.3638(2) 0.0350(7) Uani . . 1.000 O
O2 0.9375(2) 0.1562(2) 0.0463(2) 0.0315(7) Uani . . 1.000 O
O3 0.8904(2) 0.3908(2) 0.0102(2) 0.0347(7) Uani . . 1.000 O
O4 0.2698(2) 0.1895(2) 0.0202(2) 0.0277(6) Uani . . 1.000 O
N1 0.4368(3) 0.0206(2) 0.1621(2) 0.0239(7) Uani . . 1.000 N
C2 0.5189(4) -0.0639(3) 0.2293(3) 0.0281(8) Uani . . 1.000 C
C3 0.6642(4) -0.0572(3) 0.2513(3) 0.0280(8) Uani . . 1.000 C
C4 0.7258(3) 0.0438(3) 0.2005(3) 0.0246(8) Uani . . 1.000 C
C5 0.6953(3) 0.2449(3) 0.0638(2) 0.0191(7) Uani . . 1.000 C
C6 0.6056(3) 0.3268(3) -0.0105(3) 0.0230(7) Uani . . 1.000 C
C7 0.4618(3) 0.3097(3) -0.0287(3) 0.0249(8) Uani . . 1.000 C
C8 0.4073(3) 0.2094(3) 0.0305(2) 0.0196(7) Uani . . 1.000 C
C9 0.6423(3) 0.1368(3) 0.1242(2) 0.0179(7) Uani . . 1.000 C
C10 0.4964(3) 0.1200(2) 0.1070(2) 0.0175(6) Uani . . 1.000 C
H1W 0.89890 -0.08890 -0.41140 0.0300 Uiso . R 1.000 H
H2 0.47860 -0.13290 0.26490 0.0340 Uiso . R 1.000 H
H2W 0.94990 -0.18650 -0.33200 0.0300 Uiso . R 1.000 H
H3 0.71710 -0.12040 0.29940 0.0340 Uiso . R 1.000 H
H4 0.82130 0.05170 0.21560 0.0300 Uiso . R 1.000 H
H5 0.22490 0.24100 -0.03360 0.0300 Uiso . R 1.000 H
H6 0.64100 0.39570 -0.05010 0.0280 Uiso . R 1.000 H
H7 0.40370 0.36600 -0.08060 0.0300 Uiso . R 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K O1W . . 2.878(2) yes
K O2 . . 2.719(2) yes
K O4 . 3_655 2.783(2) yes
K N1 . 3_655 2.809(3) yes
K O2 . 3_755 2.697(2) yes
K O1 . 4_554 2.718(2) yes
S1 O1 . . 1.463(2) no
S1 O2 . . 1.460(2) no
S1 O3 . . 1.450(2) no
S1 C5 . . 1.775(3) no
O4 C8 . . 1.357(4) no
O1W H1W . . 0.8096 no
O1W H2W . . 0.8318 no
O4 H5 . . 0.8545 no
N1 C2 . . 1.312(4) no
N1 C10 . . 1.371(3) no
C2 C3 . . 1.411(6) no
C3 C4 . . 1.368(5) no
C4 C9 . . 1.423(4) no
C5 C9 . . 1.437(4) no
C5 C6 . . 1.372(4) no
C6 C7 . . 1.407(4) no
C7 C8 . . 1.377(4) no
C8 C10 . . 1.428(4) no
C9 C10 . . 1.428(4) no
C2 H2 . . 0.9303 no
C3 H3 . . 0.9294 no
C4 H4 . . 0.9297 no
C6 H6 . . 0.9298 no
C7 H7 . . 0.9297 no