#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202373.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_2202373
loop_
_publ_author_name
'Rao, Huo-Yu'
'Tao, Jun'
'Ng, Seik Weng'
_publ_section_title
;
 Polymeric diaqua-8-hydroxyquinolinyl-5-sulfonatozinc(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m859
_journal_page_last               m860
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C9 H5 N O4) (H2 O)2]'
_chemical_formula_moiety         '(C9 H5 N O4), 2(H2 O), Zn'
_chemical_formula_sum            'C9 H9 N O6 S Zn'
_chemical_formula_weight         324.60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2974(5)
_cell_length_b                   15.2169(8)
_cell_length_c                   16.1024(8)
_cell_measurement_temperature    298(2)
_cell_volume                     2278.1(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.893
_[local]_cod_chemical_formula_sum_orig 'C9 H9 N1 O6 S Zn'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               2202373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Zn1 0.38899(3) 0.56098(2) 0.55173(2) 0.02190(10) Uani d . 1 . . Zn
S1 0.66362(6) 0.38464(4) 0.91858(3) 0.0199(2) Uani d . 1 . . S
O1 0.5455(2) 0.46510(10) 0.56630(10) 0.0233(4) Uani d . 1 . . O
O2 0.7083(2) 0.46600(10) 0.95950(10) 0.0236(4) Uani d . 1 . . O
O3 0.5317(2) 0.35020(10) 0.95560(10) 0.0271(4) Uani d . 1 . . O
O4 0.7786(2) 0.31930(10) 0.91720(10) 0.0251(4) Uani d . 1 . . O
O1w 0.5347(2) 0.66980(10) 0.55330(10) 0.0296(4) Uani d D 1 . . O
O2w 0.2215(2) 0.64650(10) 0.54500(10) 0.0338(5) Uani d D 1 . . O
N1 0.4007(2) 0.55190(10) 0.68150(10) 0.0216(4) Uani d . 1 . . N
C1 0.3287(3) 0.5986(2) 0.7370(2) 0.0270(5) Uani d D 1 . . C
C2 0.3493(3) 0.5879(2) 0.8222(2) 0.0274(5) Uani d D 1 . . C
C3 0.4443(3) 0.5264(2) 0.8505(2) 0.0247(5) Uani d D 1 . . C
C4 0.5231(2) 0.4749(2) 0.79330(10) 0.0195(5) Uani d . 1 . . C
C5 0.6254(2) 0.4085(2) 0.81400(10) 0.0209(5) Uani d . 1 . . C
C6 0.6944(3) 0.3627(2) 0.7523(2) 0.0247(5) Uani d D 1 . . C
C7 0.6682(3) 0.3785(2) 0.6677(2) 0.0251(5) Uani d D 1 . . C
C8 0.5728(3) 0.44310(10) 0.6438(2) 0.0198(5) Uani d . 1 . . C
C9 0.4973(3) 0.49070(10) 0.70790(10) 0.0196(5) Uani d . 1 . . C
H1 0.261(2) 0.6400(10) 0.717(2) 0.030(10) Uiso d D 1 . . H
H2 0.292(3) 0.624(2) 0.856(2) 0.040(10) Uiso d D 1 . . H
H3 0.461(3) 0.514(2) 0.9070(10) 0.030(10) Uiso d D 1 . . H
H6 0.765(2) 0.3200(10) 0.766(2) 0.020(10) Uiso d D 1 . . H
H7 0.713(3) 0.344(2) 0.6260(10) 0.030(10) Uiso d D 1 . . H
H1w1 0.515(3) 0.7240(10) 0.558(2) 0.030(10) Uiso d D 1 . . H
H1w2 0.577(3) 0.669(2) 0.5080(10) 0.060(10) Uiso d D 1 . . H
H2w1 0.225(3) 0.700(2) 0.559(2) 0.050(10) Uiso d D 1 . . H
H2w2 0.143(2) 0.632(2) 0.523(2) 0.040(10) Uiso d 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
Zn1 0.0233(2) 0.0210(2) 0.0214(2) 0.00400(10) -0.00120(10) 0.00010(10)
S1 0.0198(3) 0.0192(3) 0.0207(3) -0.0010(2) -0.0010(2) 0.0033(2)
O1 0.0260(10) 0.0260(10) 0.0190(10) 0.0060(10) 0.0010(10) 0.0000(10)
O2 0.0250(10) 0.0220(10) 0.0240(10) -0.0020(10) -0.0020(10) 0.0000(10)
O3 0.0230(10) 0.0290(10) 0.0300(10) -0.0050(10) 0.0040(10) 0.0040(10)
O4 0.0260(10) 0.0230(10) 0.0270(10) 0.0030(10) -0.0030(10) 0.0060(10)
O1w 0.0300(10) 0.0240(10) 0.0350(10) 0.0000(10) 0.0080(10) -0.0010(10)
O2w 0.0260(10) 0.0190(10) 0.0560(10) 0.0050(10) -0.0170(10) -0.0060(10)
N1 0.0190(10) 0.0210(10) 0.0250(10) 0.0010(10) -0.0020(10) 0.0000(10)
C1 0.0270(10) 0.0250(10) 0.0290(10) 0.0070(10) -0.0020(10) -0.0010(10)
C2 0.0260(10) 0.0300(10) 0.0260(10) 0.0060(10) 0.0030(10) -0.0050(10)
C3 0.0240(10) 0.0280(10) 0.0230(10) 0.0000(10) 0.0010(10) -0.0010(10)
C4 0.0170(10) 0.0190(10) 0.0220(10) -0.0020(10) -0.0020(10) 0.0010(10)
C5 0.0200(10) 0.0200(10) 0.0230(10) -0.0020(10) -0.0030(10) 0.0020(10)
C6 0.0230(10) 0.0230(10) 0.0280(10) 0.0050(10) -0.0010(10) 0.0030(10)
C7 0.0270(10) 0.0250(10) 0.0240(10) 0.0070(10) 0.0010(10) -0.0040(10)
C8 0.0190(10) 0.0190(10) 0.0210(10) -0.0020(10) -0.0010(10) -0.0010(10)
C9 0.0180(10) 0.0180(10) 0.0220(10) -0.0020(10) -0.0020(10) 0.0000(10)
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
Zn1 O1 . 2.075(2) yes
Zn1 O1 5_666 2.035(2) yes
Zn1 O2 6_557 2.223(2) yes
Zn1 O1w . 2.140(2) yes
Zn1 O2w . 2.032(2) yes
Zn1 N1 . 2.097(2) yes
S1 O2 . 1.463(2) no
S1 O3 . 1.461(2) no
S1 O4 . 1.460(2) no
S1 C5 . 1.758(2) no
O1 C8 . 1.315(3) no
N1 C1 . 1.323(3) no
N1 C9 . 1.361(3) no
C1 C2 . 1.395(3) no
C2 C3 . 1.366(4) no
C3 C4 . 1.415(3) no
C4 C9 . 1.417(3) no
C4 C5 . 1.427(3) no
C5 C6 . 1.373(3) no
C6 C7 . 1.405(3) no
C7 C8 . 1.380(3) no
C8 C9 . 1.443(3) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.840(10) no
O2w H2w1 . 0.840(10) no
O2w H2w2 . 0.840(10) no
C1 H1 . 0.940(10) no
C2 H2 . 0.940(10) no
C3 H3 . 0.940(10) no
C6 H6 . 0.950(10) no
C7 H7 . 0.950(10) no