#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202595.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_2202595
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1157
_journal_page_last  m1159
_publ_section_title
;
Polymeric
diaqua(\m-8-hydroxy-7-iodoquinoline-5-sulfonato-\k^4^N,O,O',O'')copper(II)
tetrahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Savarimuthu Francis'
  'Packianathan Thomas Muthiah'
  'Gabriele Bocelli'
  'Andrea Cantoni'
_chemical_name_common  'copper ferron hexahydrate'
_chemical_formula_moiety  'C9 H8 Cu I N O6 S, 4H2 O'
_chemical_formula_sum  'C9 H16 Cu I N O10 S'
_chemical_formula_structural  '(Cu 2+, C9 H4 I N O4 S 2-, 6H 2O'
_chemical_formula_iupac  '[Cu (C9 H4 I N O4 S) (H2 O)2], 4H2 O'
_chemical_formula_weight  520.75
_symmetry_cell_setting  Monoclinic
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
_cell_length_a  7.321(2)
_cell_length_b  9.682(3)
_cell_length_c  22.817(3)
_cell_angle_alpha  90
_cell_angle_beta  96.54(2)
_cell_angle_gamma  90
_cell_volume  1606.8(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.153
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  I 0.65856(4) -0.41155(2) 0.096170(10)
  0.03760(10)
  Uani . . 1.000 I
  Cu 0.88551(7) 0.08434(4) 0.14709(2) 0.0248(2) Uani . . 1.000 Cu
  S 0.59483(13) -0.15508(8) -0.13030(4) 0.0238(3) Uani . . 1.000 S
  O1 0.4452(4) -0.0596(3) -0.14827(12) 0.0332(9) Uani . . 1.000 O
  O1W 0.9348(4) 0.0282(3) 0.22977(11) 0.0319(9) Uani . . 1.000 O
  O2 0.5429(4) -0.2996(2) -0.13827(12) 0.0320(9) Uani . . 1.000 O
  O2W 0.8929(4) 0.2803(2) 0.16990(13) 0.0340(9) Uani . . 1.000 O
  O3 0.7583(4) -0.1209(3) -0.15911(12) 0.0317(9) Uani . . 1.000 O
  O4 0.8518(4) -0.1109(2) 0.12523(11) 0.0269(8) Uani . . 1.000 O
  N1 0.8515(4) 0.1149(3) 0.06065(14) 0.0232(9) Uani . . 1.000 N
  C2 0.8629(5) 0.2304(3) 0.02964(18) 0.0284(11) Uani . . 1.000 C
  C3 0.8103(5) 0.2350(3) -0.03078(17) 0.0277(11) Uani . . 1.000 C
  C4 0.7409(6) 0.1189(3) -0.06010(17) 0.0283(11) Uani . . 1.000 C
  C5 0.6578(5) -0.1344(3) -0.05364(15) 0.0232(11) Uani . . 1.000 C
  C6 0.6440(5) -0.2470(3) -0.01727(17) 0.0257(11) Uani . . 1.000 C
  C7 0.7020(5) -0.2403(3) 0.04399(16) 0.0235(11) Uani . . 1.000 C
  C8 0.7814(5) -0.1223(3) 0.06933(16) 0.0213(10) Uani . . 1.000 C
  C9 0.7276(5) -0.0060(3) -0.02887(15) 0.0215(11) Uani . . 1.000 C
  C10 0.7861(5) -0.0031(3) 0.03196(16) 0.0223(10) Uani . . 1.000 C
  O3W 0.8883(4) 0.2100(3) 0.31770(13) 0.0402(10) Uani . . 1.000 O
  O4W 1.1320(4) 0.4534(3) 0.12729(14) 0.0447(10) Uani . . 1.000 O
  O5W 0.6697(5) 0.3983(3) 0.25235(17) 0.0538(11) Uani . . 1.000 O
  O6W 0.7048(5) -0.1894(3) 0.23890(13) 0.0447(11) Uani . . 1.000 O
  H1W 0.91240 0.08760 0.25220 0.0540 Uiso . R 1.000 H
  H2 0.90730 0.31020 0.04900 0.0340 Uiso . R 1.000 H
  H2W 0.86620 -0.03380 0.23430 0.0540 Uiso . R 1.000 H
  H3 0.82200 0.31670 -0.05140 0.0330 Uiso . R 1.000 H
  H3W 0.95520 0.33960 0.15630 0.0540 Uiso . R 1.000 H
  H4 0.70280 0.12260 -0.10040 0.0340 Uiso . R 1.000 H
  H4W 0.81400 0.31770 0.18590 0.0540 Uiso . R 1.000 H
  H6 0.59550 -0.32910 -0.03340 0.0310 Uiso . R 1.000 H
  H5W 0.81620 0.26030 0.30080 0.0540 Uiso . R 1.000 H
  H6W 0.96350 0.26370 0.33390 0.0540 Uiso . R 1.000 H
  H7W 1.14120 0.53060 0.14080 0.0540 Uiso . R 1.000 H
  H8W 1.23310 0.41880 0.13460 0.0540 Uiso . R 1.000 H
  H9W 0.56370 0.38990 0.25890 0.0540 Uiso . R 1.000 H
  H10W 0.69750 0.47040 0.27640 0.0540 Uiso . R 1.000 H
  H11W 0.73320 -0.25040 0.26220 0.0540 Uiso . R 1.000 H
  H12W 0.68270 -0.22340 0.20640 0.0540 Uiso . R 1.000 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
  I 0.0491(2) 0.02530(10)
  0.0373(2) -0.00460(10)
  0.00020(10)
  0.00900(10)
  Cu 0.0339(3) 0.0202(2) 0.0198(3) 0.0007(2) 0.0012(2) -0.0007(2)
  S 0.0239(5) 0.0264(4) 0.0212(5) -0.0001(4) 0.0028(4) -0.0024(3)
  O1 0.0266(16) 0.0408(14) 0.0312(17) 0.0061(12) -0.0009(12) 0.0045(12)
  O1W 0.0443(17) 0.0287(13) 0.0229(16) -0.0026(12) 0.0043(12) -0.0016(10)
  O2 0.0417(17) 0.0279(12) 0.0253(16) -0.0029(12) -0.0011(12) -0.0039(10)
  O2W 0.0376(17) 0.0260(12) 0.0405(18) -0.0026(11) 0.0130(13) -0.0061(11)
  O3 0.0274(15) 0.0404(14) 0.0287(16) -0.0019(12) 0.0094(12) -0.0018(11)
  O4 0.0349(16) 0.0221(11) 0.0229(16) 0.0022(10) -0.0007(12) 0.0004(10)
  N1 0.0217(16) 0.0225(13) 0.0257(18) 0.0007(12) 0.0037(13) -0.0026(11)
  C2 0.030(2) 0.0211(15) 0.035(2) -0.0047(15) 0.0079(17) 0.0000(15)
  C3 0.033(2) 0.0238(16) 0.026(2) -0.0018(15) 0.0023(16) 0.0077(15)
  C4 0.035(2) 0.0281(17) 0.023(2) 0.0010(15) 0.0089(17) 0.0039(14)
  C5 0.029(2) 0.0250(16) 0.0152(19) 0.0011(15) 0.0008(15) 0.0010(13)
  C6 0.024(2) 0.0231(16) 0.030(2) -0.0015(15) 0.0036(16) -0.0013(15)
  C7 0.025(2) 0.0212(15) 0.024(2) -0.0013(14) 0.0018(16) 0.0051(14)
  C8 0.0237(19) 0.0218(15) 0.0185(19) 0.0042(14) 0.0023(15) 0.0009(13)
  C9 0.0208(19) 0.0239(16) 0.020(2) 0.0010(13) 0.0037(15) 0.0016(13)
  C10 0.0214(19) 0.0231(15) 0.023(2) 0.0010(14) 0.0051(15) -0.0008(14)
  O3W 0.0456(19) 0.0332(14) 0.0408(19) -0.0072(13) 0.0007(14) -0.0054(12)
  O4W 0.0420(19) 0.0333(14) 0.060(2) 0.0019(13) 0.0106(16) -0.0049(14)
  O5W 0.043(2) 0.0561(19) 0.062(2) -0.0028(15) 0.0051(17) -0.0253(16)
  O6W 0.054(2) 0.0479(17) 0.0324(18) -0.0062(15) 0.0060(15) 0.0051(13)
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 . . 2.087(3) no
  Cu O1W . . 1.957(3) yes
  Cu O2W . . 1.966(2) yes
  Cu O4 . . 1.963(2) yes
  Cu N1 . . 1.982(3) yes
  Cu O1 . 3_655 2.436(3) yes
  Cu O3 . 3_755 2.615(3) yes
  S O1 . . 1.456(3) no
  S O2 . . 1.456(2) no
  S O3 . . 1.467(3) no
  S C5 . . 1.769(4) no
  O4 C8 . . 1.325(4) no
  O1W H1W . . 0.7992 no
  O1W H2W . . 0.7969 no
  O2W H4W . . 0.8038 no
  O2W H3W . . 0.8162 no
  O3W H5W . . 0.7862 no
  O3W H6W . . 0.8147 no
  O4W H8W . . 0.8122 no
  O4W H7W . . 0.8084 no
  O5W H10W . . 0.8969 no
  O5W H9W . . 0.8109 no
  O6W H11W . . 0.8059 no
  O6W H12W . . 0.8106 no
  N1 C10 . . 1.375(4) no
  N1 C2 . . 1.331(4) no
  C2 C3 . . 1.389(6) no
  C3 C4 . . 1.375(5) no
  C4 C9 . . 1.413(4) no
  C5 C9 . . 1.435(4) no
  C5 C6 . . 1.381(5) no
  C6 C7 . . 1.415(5) no
  C7 C8 . . 1.379(4) no
  C8 C10 . . 1.438(5) no
  C9 C10 . . 1.405(5) no
  C2 H2 . . 0.9301 no
  C3 H3 . . 0.9293 no
  C4 H4 . . 0.9307 no
  C6 H6 . . 0.9293 no
_cod_database_code 2202595