#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007160.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_2007160
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Baggio, Ricardo'
'Garland, Maria Teresa'
_publ_section_title
;
 Bis(1,10-phenanthroline-N,N')copper(II) Tetrathionate  and
Tris(1,10-phenanthroline-N,N')copper(II) Tetrathionate Pentahydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              464
_journal_page_last               468
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C12 H8 N2)3] [S4 O6] , 5H2 O'
_chemical_formula_moiety         '(C36H24CuN6) 2+, (S4O6) 2-,  5(H2O)'
_chemical_formula_sum            'C36 H34 Cu N6 O11 S4'
_chemical_formula_weight         918.47
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.670(10)
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                109.750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.232(4)
_cell_length_b                   13.569(6)
_cell_length_c                   14.654(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2012.6(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.516
_refine_ls_R_factor_obs          .0577
_refine_ls_wR_factor_obs         .1293
_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               2007160
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
Cu .0474(4) .0483(4) .0361(4) .0221(3) .0028(3) .0090(3)
N1A .062(3) .054(3) .036(2) .028(2) .011(2) .013(2)
N2A .048(3) .039(2) .037(2) .017(2) .007(2) .008(2)
C1A .070(4) .078(4) .057(4) .039(4) .018(3) .024(3)
C2A .097(6) .096(5) .061(4) .047(5) .039(4) .042(4)
C3A .083(5) .076(5) .077(5) .032(4) .038(4) .029(4)
C4A .058(4) .048(3) .060(4) .018(3) .025(3) .012(3)
C5A .052(4) .068(4) .078(5) .016(3) .019(3) .013(4)
C6A .051(4) .073(4) .078(5) .025(3) .010(3) .018(4)
C7A .045(3) .045(3) .057(4) .017(3) .004(3) .002(3)
C8A .061(4) .069(4) .063(4) .035(4) -.006(3) .011(3)
C9A .075(5) .062(4) .049(4) .032(4) .001(3) .019(3)
C10A .056(4) .044(3) .039(3) .016(3) .009(3) .008(2)
C11A .051(3) .043(3) .036(3) .020(3) .009(3) .002(2)
C12A .055(4) .033(3) .046(3) .015(3) .012(3) .008(2)
N1B .050(3) .047(3) .042(2) .022(2) .007(2) .008(2)
N2B .061(3) .052(3) .046(3) .027(2) -.002(2) .003(2)
C1B .063(4) .061(4) .046(3) .030(3) .004(3) .007(3)
C2B .061(4) .080(4) .061(4) .044(4) .009(3) .031(4)
C3B .058(4) .082(5) .049(4) .025(4) -.010(3) .022(3)
C4B .055(4) .055(4) .042(3) .016(3) -.002(3) .018(3)
C5B .081(5) .064(4) .055(4) .014(4) -.028(3) .005(3)
C6B .108(6) .056(4) .052(4) .016(4) -.017(4) -.010(3)
C7B .081(5) .046(3) .048(3) .020(3) -.002(3) .003(3)
C8B .129(7) .049(4) .073(5) .032(4) -.007(5) -.010(3)
C9B .105(6) .071(5) .086(5) .053(4) -.003(5) .006(4)
C10B .080(5) .071(4) .071(4) .040(4) .004(4) .014(4)
C11B .052(3) .053(3) .037(3) .021(3) .008(3) .015(2)
C12B .050(3) .045(3) .034(3) .009(3) .006(2) .011(2)
N1C .050(3) .038(3) .039(2) .014(2) .004(2) .007(2)
N2C .055(3) .050(3) .043(3) .019(2) .000(2) .011(2)
C1C .056(4) .055(4) .053(4) .020(3) .006(3) .011(3)
C2C .060(4) .056(4) .076(5) .011(3) .002(4) .021(3)
C3C .055(4) .078(5) .063(4) .027(4) .023(3) .029(4)
C4C .055(4) .072(4) .041(3) .035(3) .007(3) .017(3)
C5C .073(4) .087(5) .046(4) .047(4) .020(3) .009(3)
C6C .084(5) .070(5) .048(4) .046(4) .003(3) .002(3)
C7C .059(4) .061(4) .034(3) .033(3) -.005(3) .009(3)
C8C .077(5) .042(4) .062(4) .029(3) -.002(3) .007(3)
C9C .074(5) .043(4) .073(4) .010(3) .000(4) .020(3)
C10C .068(4) .058(4) .056(4) .020(3) .011(3) .023(3)
C11C .043(3) .053(3) .038(3) .025(3) -.005(2) .009(2)
C12C .039(3) .049(3) .031(3) .019(3) -.005(2) .006(2)
S1 .0702(11) .0565(10) .0566(9) .0318(9) .0079(8) .0120(7)
S2 .1041(15) .0927(13) .0524(10) .0511(12) .0145(10) .0239(9)
S3 .0973(15) .0718(12) .0981(15) .0284(11) .0358(12) .0100(10)
S4 .0861(13) .0786(12) .0586(10) .0402(10) .0141(9) .0161(9)
O1 .063(10) .062(12) .067(10) .005(7) -.011(8) .018(7)
O2 .111(12) .130(14) .049(8) .085(8) -.031(8) -.031(9)
O3 .137(19) .088(15) .114(16) .033(12) .088(13) .030(11)
O1' .095(7) .163(12) .067(6) .070(7) .013(5) .063(6)
O2' .136(10) .068(8) .085(7) .068(8) .007(6) .004(5)
O3' .141(10) .059(7) .147(10) -.003(5) .090(7) .003(6)
O4 .129(4) .085(3) .042(2) .043(3) .009(3) .006(2)
O5 .117(4) .067(3) .072(3) .046(3) .043(3) .028(2)
O6 .098(4) .152(5) .122(5) .077(4) .006(4) .011(4)
O1W .133(5) .116(5) .128(5) .047(4) .030(4) .047(4)
O2W .136(5) .098(4) .145(6) .010(4) -.007(4) .026(4)
O3W .137(6) .118(5) .170(6) .059(4) .028(5) .003(4)
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_disorder_group
_atom_site_type_symbol
Cu .08659(6) .23890(5) .29640(4) .0439(2) Uani d . 1 . Cu
N1A -.0533(4) .1768(3) .3679(3) .0486(11) Uani d . 1 . N
N2A -.0698(4) .2532(3) .2122(3) .0413(10) Uani d . 1 . N
C1A -.0439(6) .1391(5) .4461(4) .063(2) Uani d . 1 . C
H1A .0378 .1451 .4781 .076 Uiso d R 1 . H
C2A -.1507(8) .0909(6) .4818(5) .076(2) Uani d . 1 . C
H2A -.1395 .0664 .5370 .092 Uiso d R 1 . H
C3A -.2715(7) .0799(5) .4366(5) .074(2) Uani d . 1 . C
H3A -.3438 .0467 .4593 .089 Uiso d R 1 . H
C4A -.2863(6) .1200(4) .3525(4) .0546(14) Uani d . 1 . C
C5A -.4093(6) .1140(5) .3006(5) .068(2) Uani d . 1 . C
H5A -.4853 .0816 .3196 .081 Uiso d R 1 . H
C6A -.4131(6) .1561(5) .2243(5) .068(2) Uani d . 1 . C
H6A -.4935 .1520 .1914 .081 Uiso d R 1 . H
C7A -.3019(5) .2062(4) .1907(4) .0516(14) Uani d . 1 . C
C8A -.3001(6) .2538(5) .1117(4) .065(2) Uani d . 1 . C
H8A -.3774 .2540 .0773 .078 Uiso d R 1 . H
C9A -.1878(7) .2990(5) .0863(4) .061(2) Uani d . 1 . C
H9A -.1868 .3298 .0342 .074 Uiso d R 1 . H
C10A -.0731(6) .2981(4) .1386(4) .0479(13) Uani d . 1 . C
H10A .0044 .3307 .1216 .058 Uiso d R 1 . H
C11A -.1819(5) .2094(4) .2399(3) .0437(12) Uani d . 1 . C
C12A -.1733(5) .1675(4) .3220(4) .0452(13) Uani d . 1 . C
N1B .2416(4) .2508(3) .3995(3) .0461(11) Uani d . 1 . N
N2B .1511(5) .4116(4) .3879(3) .0543(12) Uani d . 1 . N
C1B .2900(6) .1740(5) .4031(4) .0570(15) Uani d . 1 . C
H1B .2530 .1110 .3548 .068 Uiso d R 1 . H
C2B .3935(6) .1837(5) .4753(4) .061(2) Uani d . 1 . C
H2B .4257 .1288 .4743 .074 Uiso d R 1 . H
C3B .4463(6) .2740(5) .5470(4) .065(2) Uani d . 1 . C
H3B .5144 .2809 .5964 .079 Uiso d R 1 . H
C4B .3982(5) .3565(4) .5468(4) .0528(14) Uani d . 1 . C
C5B .4464(7) .4523(5) .6192(4) .077(2) Uani d . 1 . C
H5B .5146 .4628 .6700 .092 Uiso d R 1 . H
C6B .3979(7) .5284(5) .6162(4) .083(2) Uani d . 1 . C
H6B .4309 .5894 .6666 .100 Uiso d R 1 . H
C7B .2962(6) .5205(5) .5388(4) .062(2) Uani d . 1 . C
C8B .2415(8) .5990(5) .5302(5) .091(2) Uani d . 1 . C
H8B .2696 .6616 .5784 .110 Uiso d R 1 . H
C9B .1494(8) .5838(6) .4533(5) .087(2) Uani d . 1 . C
H9B .1150 .6364 .4471 .105 Uiso d R 1 . H
C10B .1055(7) .4892(5) .3826(5) .073(2) Uani d . 1 . C
H10B .0416 .4800 .3292 .087 Uiso d R 1 . H
C11B .2462(5) .4279(4) .4652(4) .0465(13) Uani d . 1 . C
C12B .2968(5) .3430(4) .4704(3) .0459(13) Uani d . 1 . C
N1C .1973(4) .2620(3) .1973(3) .0440(10) Uani d . 1 . N
N2C .0424(4) .0647(3) .2123(3) .0508(12) Uani d . 1 . N
C1C .2716(6) .3575(5) .1898(4) .0560(15) Uani d . 1 . C
H1C .2723 .4186 .2301 .067 Uiso d R 1 . H
C2C .3480(6) .3707(5) .1235(5) .068(2) Uani d . 1 . C
H2C .3985 .4397 .1202 .081 Uiso d R 1 . H
C3C .3496(6) .2830(5) .0646(4) .062(2) Uani d . 1 . C
H3C .4012 .2913 .0208 .075 Uiso d R 1 . H
C4C .2717(5) .1795(5) .0703(4) .0531(15) Uani d . 1 . C
C5C .2658(6) .0828(6) .0104(4) .064(2) Uani d . 1 . C
H5C .3155 .0871 -.0348 .077 Uiso d R 1 . H
C6C .1896(7) -.0144(6) .0179(4) .066(2) Uani d . 1 . C
H6C .1897 -.0759 -.0213 .079 Uiso d R 1 . H
C7C .1084(6) -.0267(5) .0845(4) .0513(14) Uani d . 1 . C
C8C .0261(6) -.1263(5) .0942(4) .062(2) Uani d . 1 . C
H8C .0212 -.1904 .0562 .074 Uiso d R 1 . H
C9C -.0459(7) -.1276(5) .1595(5) .068(2) Uani d . 1 . C
H9C -.1027 -.1931 .1655 .082 Uiso d R 1 . H
C10C -.0361(6) -.0320(5) .2178(4) .061(2) Uani d . 1 . C
H10C -.0861 -.0353 .2628 .073 Uiso d R 1 . H
C11C .1150(5) .0677(4) .1461(4) .0449(13) Uani d . 1 . C
C12C .1976(5) .1726(4) .1382(3) .0407(12) Uani d . 1 . C
S1 .2933(2) -.14466(12) .30932(11) .0600(4) Uani d D 1 . S
S2 .3396(2) -.1490(2) .17365(11) .0789(5) Uani d D 1 . S
S3 .5152(2) -.15615(15) .19308(15) .0898(6) Uani d D 1 . S
S4 .4736(2) -.32145(14) .15317(12) .0724(5) Uani d D 1 . S
O1 .4117(10) -.0753(19) .3763(4) .072(6) Uani d PD .35(3) 1 O
O2 .1927(19) -.102(3) .3019(9) .100(10) Uani d PD .35(3) 1 O
O3 .250(3) -.2545(5) .3157(11) .108(9) Uani d PD .35(3) 1 O
O1' .4116(7) -.1229(17) .3756(4) .099(4) Uani d PD .65(3) 2 O
O2' .2470(18) -.0570(11) .3191(7) .093(4) Uani d PD .65(3) 2 O
O3' .1940(16) -.2474(6) .2986(7) .122(5) Uani d PD .65(3) 2 O
O4 .4143(4) -.3559(3) .0534(2) .0872(15) Uani d D 1 . O
O5 .3897(4) -.3713(3) .2105(3) .0787(13) Uani d D 1 . O
O6 .6018(4) -.3271(4) .1761(4) .121(2) Uani d D 1 . O
O1W .0832(6) -.5981(5) -.0195(5) .124(2) Uani d . 1 . O
O2W .0991(7) -.4454(5) .1435(5) .141(2) Uani d . 1 . O
O3W .2895(6) -.5341(5) -.1091(5) .144(2) Uani d . 1 . O
O4W -.1780(8) -.1818(8) .3594(6) .114(3) Uiso d P .724(11) . O
O4W' -.1446(19) -.242(2) .3442(16) .114(3) Uiso d P .276(11) . O
O5W .110(3) -.553(3) -.2535(19) .164(4) Uiso d P .252(10) . O
O5W' .0667(10) -.6576(10) -.3018(8) .164(4) Uiso d P .748(10) . O
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
Cu N1A . 2.054(4) y
Cu N1B . 2.051(4) y
Cu N1C . 2.057(4) y
Cu N2A . 2.060(4) y
Cu N2B . 2.301(4) y
Cu N2C . 2.320(4) y
N1A C1A . 1.333(7) n
N1A C12A . 1.358(6) n
N2A C10A . 1.325(6) n
N2A C11A . 1.360(6) n
C1A C2A . 1.390(9) n
C2A C3A . 1.355(9) n
C3A C4A . 1.436(8) n
C4A C12A . 1.399(7) n
C4A C5A . 1.433(8) n
C5A C6A . 1.338(8) n
C6A C7A . 1.416(8) n
C7A C11A . 1.402(7) n
C7A C8A . 1.418(8) n
C8A C9A . 1.347(8) n
C9A C10A . 1.392(7) n
C11A C12A . 1.417(7) n
N1B C1B . 1.332(6) n
N1B C12B . 1.363(6) n
N2B C10B . 1.325(7) n
N2B C11B . 1.355(6) n
C1B C2B . 1.391(7) n
C2B C3B . 1.352(8) n
C3B C4B . 1.397(8) n
C4B C12B . 1.399(7) n
C4B C5B . 1.407(8) n
C5B C6B . 1.325(9) n
C6B C7B . 1.434(8) n
C7B C11B . 1.388(7) n
C7B C8B . 1.410(9) n
C8B C9B . 1.332(9) n
C9B C10B . 1.386(9) n
C11B C12B . 1.453(7) n
N1C C1C . 1.318(7) n
N1C C12C . 1.369(6) n
N2C C10C . 1.335(7) n
N2C C11C . 1.363(7) n
C1C C2C . 1.393(9) n
C2C C3C . 1.354(8) n
C3C C4C . 1.407(8) n
C4C C12C . 1.393(7) n
C4C C5C . 1.426(8) n
C5C C6C . 1.342(8) n
C6C C7C . 1.434(8) n
C7C C8C . 1.401(8) n
C7C C11C . 1.410(7) n
C8C C9C . 1.349(9) n
C9C C10C . 1.389(9) n
C11C C12C . 1.448(7) n
S1 S2 . 2.133(2) n
S2 S3 . 1.983(3) n
S3 S4 . 2.086(3) n
S1 O1' . 1.418(7) n
S1 O3' . 1.425(7) n
S1 O1 . 1.426(8) n
S1 O3 . 1.428(8) n
S1 O2 . 1.436(8) n
S1 O2' . 1.446(7) n
S4 O4 . 1.428(6) n
S4 O5 . 1.439(6) n
S4 O6 . 1.455(7) n
O4W O4W' . 1.01(2) n
O5W O5W' . 1.36(3) n