#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202448.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_2202448
loop_
_publ_author_name
'Packianathan Thomas Muthiah'
'Savarimuthu Francis'
'Gabriele Bocelli'
'Andrea Cantoni'
_publ_section_title
;
Supramolecular organisation via varied coordination modes in
triaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato)barium(II) monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1164
_journal_page_last               m1167
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ba (C9 H4 I N O4 S) (H2 O)3], H2 O'
_chemical_formula_moiety         'C9 H10 Ba I N O7 S, H2 O'
_chemical_formula_structural     '(Ba 2+), (C9 H4 N I O4 S 2-), 4(H2 O)'
_chemical_formula_sum            'C9 H12 Ba I N O8 S'
_chemical_formula_weight         558.43
_chemical_name_common            'Barium ferron tetrahydrate'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.60(3)
_cell_angle_beta                 77.52(2)
_cell_angle_gamma                85.63(3)
_cell_formula_units_Z            2
_cell_length_a                   7.600(3)
_cell_length_b                   10.089(2)
_cell_length_c                   10.261(3)
_cell_measurement_temperature    293(2)
_cell_volume                     765.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.422
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2202448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Ba 0.0340(4) 0.0272(4) 0.0312(4) -0.0070(2) -0.0087(2) 0.0029(2)
I 0.0850(6) 0.0405(5) 0.0258(4) -0.0138(4) -0.0130(3) -0.0001(3)
S 0.0385(11) 0.0245(10) 0.0295(10) -0.0072(8) -0.0087(9) 0.0043(8)
O1 0.094(7) 0.039(4) 0.029(3) -0.021(4) -0.007(4) 0.007(3)
O1W 0.062(5) 0.050(4) 0.043(4) -0.019(4) -0.013(4) 0.006(3)
O2 0.044(4) 0.042(4) 0.052(4) 0.011(3) -0.025(3) -0.013(3)
O2W 0.055(5) 0.044(4) 0.045(4) -0.004(3) -0.005(3) 0.011(3)
O3 0.042(4) 0.033(3) 0.039(3) -0.012(3) -0.015(3) 0.009(3)
O3W 0.090(7) 0.055(5) 0.047(5) -0.015(5) -0.013(5) 0.003(4)
O4 0.050(4) 0.027(3) 0.031(3) -0.009(3) -0.015(3) 0.002(2)
N1 0.048(4) 0.035(4) 0.021(3) -0.009(3) -0.007(3) 0.011(3)
C2 0.073(7) 0.039(5) 0.016(4) -0.014(5) -0.010(4) 0.002(3)
C3 0.070(7) 0.041(6) 0.032(5) -0.018(5) -0.006(5) 0.002(4)
C4 0.049(5) 0.037(5) 0.031(4) -0.009(4) -0.008(4) -0.002(4)
C5 0.035(4) 0.022(4) 0.029(4) -0.004(3) -0.005(3) 0.003(3)
C6 0.047(5) 0.027(4) 0.022(4) -0.006(4) -0.007(4) 0.006(3)
C7 0.043(5) 0.029(4) 0.025(4) -0.010(4) -0.009(3) -0.001(3)
C8 0.036(4) 0.031(4) 0.021(4) -0.008(3) -0.009(3) 0.003(3)
C9 0.031(4) 0.031(4) 0.023(4) -0.002(3) -0.006(3) -0.001(3)
C10 0.030(4) 0.032(4) 0.015(3) -0.007(3) -0.003(3) 0.001(3)
O4W 0.098(9) 0.155(12) 0.051(6) 0.038(8) 0.006(6) 0.033(7)
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
Ba -0.21121(7) 0.92337(5) 0.39398(5) 0.0303(2) Uani . . 1.000 Ba
I 0.32111(12) 0.33865(7) 0.07916(6) 0.0498(3) Uani . . 1.000 I
S 0.3150(3) 0.8091(2) 0.3729(2) 0.0304(6) Uani . . 1.000 S
O1 0.3810(13) 0.8384(8) 0.2322(7) 0.054(3) Uani . . 1.000 O
O1W 0.0178(12) 1.1026(8) 0.2534(8) 0.051(3) Uani . . 1.000 O
O2 0.1351(10) 0.8744(7) 0.4271(8) 0.044(2) Uani . . 1.000 O
O2W -0.4442(11) 1.0756(8) 0.2494(8) 0.049(3) Uani . . 1.000 O
O3 0.4380(9) 0.8485(6) 0.4549(7) 0.0366(19) Uani . . 1.000 O
O3W -0.1231(14) 0.8705(9) 0.1178(9) 0.064(3) Uani . . 1.000 O
O4 0.2479(9) 0.2279(6) 0.3826(7) 0.0347(19) Uani . . 1.000 O
N1 0.1980(11) 0.3596(8) 0.6200(7) 0.034(2) Uani . . 1.000 N
C2 0.1797(16) 0.4225(10) 0.7354(9) 0.042(3) Uani . . 1.000 C
C3 0.2018(18) 0.5533(11) 0.7480(11) 0.048(3) Uani . . 1.000 C
C4 0.2424(14) 0.6310(10) 0.6316(9) 0.039(3) Uani . . 1.000 C
C5 0.2994(12) 0.6365(8) 0.3817(9) 0.029(2) Uani . . 1.000 C
C6 0.3141(13) 0.5643(8) 0.2654(8) 0.032(3) Uani . . 1.000 C
C7 0.2961(13) 0.4321(9) 0.2624(9) 0.032(3) Uani . . 1.000 C
C8 0.2591(12) 0.3568(9) 0.3805(8) 0.029(2) Uani . . 1.000 C
C9 0.2604(12) 0.5684(8) 0.5067(8) 0.028(2) Uani . . 1.000 C
C10 0.2388(11) 0.4293(8) 0.5045(7) 0.026(2) Uani . . 1.000 C
O4W 0.2312(17) 0.8859(15) 0.0091(11) 0.107(5) Uani . . 1.000 O
H2 0.1497 0.3735 0.8132 0.051 Uiso . . 1.000 H
H3 0.1905 0.5915 0.8319 0.057 Uiso . . 1.000 H
H4 0.2569 0.7214 0.6374 0.046 Uiso . . 1.000 H
H6 0.3376 0.6091 0.1847 0.038 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
Ba O1W . . 2.782(9) yes
Ba O2 . . 2.734(8) yes
Ba O2W . . 2.896(8) yes
Ba O3W . . 2.813(9) yes
Ba O3 . 1_455 2.766(7) yes
Ba O4 . 2_566 2.721(7) yes
Ba N1 . 2_566 2.853(8) yes
Ba O2 . 2_576 2.926(8) yes
Ba O3 . 2_576 2.995(7) yes
I C7 . . 2.074(9) no
S O1 . . 1.458(7) no
S O2 . . 1.467(8) no
S O3 . . 1.463(7) no
S C5 . . 1.755(8) no
O4 C8 . . 1.309(11) no
N1 C2 . . 1.323(12) no
N1 C10 . . 1.363(10) no
C2 C3 . . 1.353(15) no
C3 C4 . . 1.414(14) no
C4 C9 . . 1.408(12) no
C5 C6 . . 1.382(12) no
C5 C9 . . 1.435(12) no
C6 C7 . . 1.352(12) no
C7 C8 . . 1.413(12) no
C8 C10 . . 1.445(11) no
C9 C10 . . 1.426(11) no
C2 H2 . . 0.930 no
C3 H3 . . 0.930 no
C4 H4 . . 0.930 no
C6 H6 . . 0.930 no