#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202109.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_2202109
loop_
_publ_author_name
'Savarimuthu Francis'
'Packianathan Thomas Muthiah'
'Gabriele Bocelli'
'Andrea Cantoni'
_publ_section_title
;
Bis(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^3^N,O:O')bis[triaquazinc(II)]
tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m87
_journal_page_last               m90
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn2 (C9 H4 I N O4 S)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C18 H20 I2 N2 O14 S2 Zn2, 4(H2 O)'
_chemical_formula_structural     '(Zn2+)2, (C9 H4 I N O4 S)2, 10(H2 O)'
_chemical_formula_sum            'C18 H28 I2 N2 O18 S2 Zn2'
_chemical_formula_weight         1009.14
_chemical_name_common            'Zinc ferron pentahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.278(4)
_cell_length_b                   10.076(3)
_cell_length_c                   13.496(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2960.1(12)
_diffrn_ambient_temperature      293(2)K
_exptl_crystal_density_diffrn    2.264
_[local]_cod_cif_authors_sg_H-M  'C 2/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 
;
_cod_database_code               2202109
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+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
I 0.02700(10) 0.01340(10) 0.04250(10) 0.00350(10) 0.01260(10) 0.00390(10)
Zn 0.0188(2) 0.0182(2) 0.0325(2) -0.00120(10) 0.0046(2) 0.0036(2)
S 0.0178(4) 0.0188(4) 0.0205(4) -0.0003(3) 0.0059(3) -0.0015(3)
O1 0.0249(12) 0.0254(12) 0.0250(12) 0.0048(10) 0.0100(10) -0.0040(10)
O1W 0.074(2) 0.0340(16) 0.0338(16) 0.0054(15) 0.0228(15) 0.0062(13)
O2 0.0271(12) 0.0317(13) 0.0186(12) -0.0004(10) -0.0001(10) -0.0016(10)
O2W 0.065(2) 0.0291(15) 0.0455(18) -0.0232(14) -0.0140(16) 0.0166(14)
O3 0.0264(12) 0.0205(12) 0.0419(15) -0.0040(9) 0.0141(11) -0.0010(11)
O3W 0.0224(12) 0.0434(15) 0.0290(14) 0.0086(12) 0.0068(11) 0.0028(14)
O4 0.0165(10) 0.0159(10) 0.0327(13) 0.0008(8) 0.0054(9) 0.0022(10)
N1 0.0208(13) 0.0140(12) 0.0196(13) -0.0018(10) 0.0036(11) 0.0005(10)
C2 0.0302(18) 0.0134(14) 0.0228(17) -0.0032(13) 0.0055(14) -0.0009(13)
C3 0.0320(18) 0.0118(14) 0.0245(18) 0.0061(13) 0.0039(14) 0.0011(13)
C4 0.0232(16) 0.0205(15) 0.0204(17) 0.0067(13) 0.0039(13) -0.0012(13)
C5 0.0171(14) 0.0172(14) 0.0172(15) -0.0003(11) 0.0041(12) -0.0009(12)
C6 0.0228(16) 0.0153(14) 0.0171(16) -0.0020(12) 0.0053(13) 0.0006(12)
C7 0.0197(15) 0.0112(13) 0.0196(16) 0.0025(11) 0.0053(12) 0.0004(12)
C8 0.0220(15) 0.0128(13) 0.0145(15) 0.0021(11) 0.0050(12) -0.0001(11)
C9 0.0194(14) 0.0160(14) 0.0109(13) 0.0026(12) 0.0032(11) -0.0010(12)
C10 0.0200(14) 0.0095(12) 0.0145(14) -0.0008(11) 0.0035(11) -0.0024(11)
O4W 0.0306(15) 0.0353(16) 0.0423(18) -0.0047(14) 0.0063(13) -0.0053(14)
O5W 0.0358(16) 0.0330(15) 0.0357(17) -0.0004(13) 0.0039(14) 0.0022(13)
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
I 0.177050(10) 0.71087(2) 0.06614(2) 0.02690(10) Uani . . 1.000 I
Zn 0.41345(2) 0.26901(4) -0.09392(3) 0.02330(10) Uani . . 1.000 Zn
S 0.39566(3) 0.39551(7) 0.14496(6) 0.0188(2) Uani . . 1.000 S
O1 0.41179(10) 0.2972(2) 0.07545(16) 0.0244(7) Uani . . 1.000 O
O1W 0.42067(15) 0.2435(3) -0.2478(2) 0.0456(10) Uani . . 1.000 O
O2 0.41769(10) 0.3544(2) 0.25062(17) 0.0265(7) Uani . . 1.000 O
O2W 0.44958(15) 0.4613(3) -0.0966(3) 0.0504(10) Uani . . 1.000 O
O3 0.41464(10) 0.5299(2) 0.12607(19) 0.0286(8) Uani . . 1.000 O
O3W 0.50056(11) 0.2119(3) -0.0353(2) 0.0314(8) Uani . . 1.000 O
O4 0.12354(9) 0.4197(2) 0.08536(17) 0.0217(6) Uani . . 1.000 O
N1 0.17920(11) 0.1832(2) 0.12625(19) 0.0182(7) Uani . . 1.000 N
C2 0.20520(15) 0.0648(3) 0.1433(3) 0.0222(9) Uani . . 1.000 C
C3 0.26819(16) 0.0451(3) 0.1554(3) 0.0231(10) Uani . . 1.000 C
C4 0.30531(15) 0.1512(3) 0.1505(2) 0.0215(9) Uani . . 1.000 C
C5 0.31452(13) 0.3990(3) 0.1262(2) 0.0171(8) Uani . . 1.000 C
C6 0.28423(14) 0.5182(3) 0.1085(2) 0.0182(9) Uani . . 1.000 C
C7 0.22047(13) 0.5264(3) 0.0948(2) 0.0167(8) Uani . . 1.000 C
C8 0.18357(13) 0.4162(3) 0.0995(2) 0.0163(8) Uani . . 1.000 C
C9 0.28007(13) 0.2802(3) 0.1326(2) 0.0154(8) Uani . . 1.000 C
C10 0.21560(13) 0.2912(3) 0.1202(2) 0.0147(8) Uani . . 1.000 C
O4W 0.04219(13) 0.6099(3) 0.1583(2) 0.0363(9) Uani . . 1.000 O
O5W 0.06764(14) 0.4708(3) 0.3808(2) 0.0354(9) Uani . . 1.000 O
H2 0.3485(14) 0.134(3) 0.164(2) 0.017(8) Uiso . . 1.000 H
H3 0.2832(13) -0.037(3) 0.170(2) 0.014(8) Uiso . . 1.000 H
H5 0.1781(16) -0.005(4) 0.153(3) 0.036(10) Uiso . . 1.000 H
H6 0.3082(16) 0.597(4) 0.106(3) 0.040(11) Uiso . . 1.000 H
H11W 0.419(2) 0.167(2) -0.284(3) 0.087(18) Uiso . . 1.000 H
H12W 0.451(3) 0.519(5) -0.041(3) 0.16(3) Uiso . . 1.000 H
H13W 0.5077(19) 0.189(4) 0.025(4) 0.050(14) Uiso . . 1.000 H
H21W 0.4191(19) 0.319(2) -0.287(3) 0.058(14) Uiso . . 1.000 H
H22W 0.4421(19) 0.519(4) -0.152(2) 0.070(15) Uiso . . 1.000 H
H23W 0.521(2) 0.162(4) -0.061(4) 0.060(16) Uiso . . 1.000 H
H14W 0.0557(19) 0.672(4) 0.191(3) 0.044(14) Uiso . . 1.000 H
H24W 0.067(2) 0.564(5) 0.160(4) 0.07(2) Uiso . . 1.000 H
H15W 0.042(2) 0.521(5) 0.354(4) 0.061(17) Uiso . . 1.000 H
H25W 0.088(2) 0.503(5) 0.435(4) 0.061(16) Uiso . . 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
I C7 . . 2.093(3) yes
Zn O1 . . 2.311(2) yes
Zn O1W . . 2.132(3) yes
Zn O2W . . 2.101(3) yes
Zn O3W . . 2.017(3) yes
Zn O4 . 7_555 2.085(2) yes
Zn N1 . 7_555 2.073(3) yes
S O1 . . 1.461(2) yes
S O2 . . 1.466(2) yes
S O3 . . 1.457(2) yes
S C5 . . 1.771(3) yes
O4 C8 . . 1.311(4) yes
O1W H11W . . 0.91(3) no
O1W H21W . . 0.92(3) no
O2W H22W . . 0.93(3) no
O2W H12W . . 0.94(5) no
O3W H23W . . 0.80(4) no
O3W H13W . . 0.83(5) no
O4W H24W . . 0.72(5) no
O4W H14W . . 0.79(4) no
O5W H25W . . 0.84(5) no
O5W H15W . . 0.79(5) no
N1 C10 . . 1.370(4) yes
N1 C2 . . 1.325(4) yes
C2 C3 . . 1.392(5) no
C3 C4 . . 1.362(5) no
C4 C9 . . 1.416(4) no
C5 C6 . . 1.373(4) no
C5 C9 . . 1.434(4) no
C6 C7 . . 1.395(4) no
C7 C8 . . 1.391(4) no
C8 C10 . . 1.445(4) no
C9 C10 . . 1.415(4) no
C2 H5 . . 0.95(4) no
C3 H3 . . 0.90(3) no
C4 H2 . . 0.96(3) no
C6 H6 . . 0.96(4) no