#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009087.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_2009087
loop_
_publ_author_name
'Eleonora Freire'
'Sergio Baggio'
'Ricardo Baggio'
'Leopoldo Suescun'
_publ_section_title
;
Triaqua(2,2'-bipyridyl-N,N')(thiosulfato-S)nickel(II) dihydrate and
triaqua(1,10-phenanthroline-N,N')(thiosulfato-S)nickel(II) monohydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1780
_journal_page_last               1784
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (S2 O3) (C12 H8 N2) (H2 O1)3], H2 O1'
_chemical_formula_sum            'C12 H16 N2 Ni O7 S2'
_chemical_formula_weight         423.10
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.47(3)
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                104.23(3)
_cell_formula_units_Z            2
_cell_length_a                   8.434(2)
_cell_length_b                   8.782(2)
_cell_length_c                   11.344(2)
_cell_measurement_temperature    293(2)
_cell_volume                     814.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.73
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2009087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 .29519(2) .24412(2) .299088(17) .02081(7) Uani d . 1 . . Ni
S1 .54825(5) .42774(5) .23985(4) .02758(10) Uani d . 1 . . S
S2 .74157(5) .45253(5) .35055(4) .02623(10) Uani d . 1 . . S
O1 .69127(16) .36762(18) .46170(12) .0364(3) Uani d . 1 . . O
O2 .86783(17) .3931(2) .29355(14) .0459(4) Uani d . 1 . . O
O3 .80137(19) .62163(17) .37856(13) .0422(3) Uani d . 1 . . O
N1 .35981(17) .04395(16) .24144(12) .0240(3) Uani d . 1 . . N
N2 .22031(17) .24226(17) .12434(12) .0241(3) Uani d . 1 . . N
C1 .4326(2) -.0512(2) .30002(16) .0328(4) Uani d . 1 . . C
H1B .4670 -.0259 .3778 .039 Uiso calc R 1 . . H
C2 .4600(3) -.1885(2) .24942(19) .0400(4) Uani d . 1 . . C
H2B .5116 -.2524 .2931 .048 Uiso calc R 1 . . H
C3 .4104(3) -.2272(2) .13609(19) .0377(4) Uani d . 1 . . C
H3B .4270 -.3185 .1020 .045 Uiso calc R 1 . . H
C4 .3339(2) -.1291(2) .07020(17) .0304(4) Uani d . 1 . . C
C5 .2797(3) -.1587(2) -.05027(18) .0383(4) Uani d . 1 . . C
H5A .2918 -.2494 -.0881 .046 Uiso calc R 1 . . H
C6 .2117(3) -.0579(3) -.10962(17) .0400(5) Uani d . 1 . . C
H6A .1773 -.0802 -.1877 .048 Uiso calc R 1 . . H
C7 .1913(2) .0836(2) -.05465(15) .0310(4) Uani d . 1 . . C
C8 .1293(3) .1981(3) -.11371(17) .0396(5) Uani d . 1 . . C
H8A .0973 .1839 -.1928 .047 Uiso calc R 1 . . H
C9 .1167(3) .3300(3) -.05395(18) .0414(5) Uani d . 1 . . C
H9A .0787 .4075 -.0926 .050 Uiso calc R 1 . . H
C10 .1614(2) .3477(2) .06594(17) .0326(4) Uani d . 1 . . C
H10A .1494 .4367 .1062 .039 Uiso calc R 1 . . H
C11 .2382(2) .1138(2) .06444(14) .0241(3) Uani d . 1 . . C
C12 .31172(19) .00643(19) .12771(14) .0238(3) Uani d . 1 . . C
O1W .37137(18) .22882(17) .47174(12) .0303(3) Uani d . 1 . . O
H1WA .327(4) .270(4) .515(3) .058(9) Uiso d . 1 . . H
H1WB .472(4) .282(3) .473(2) .049(7) Uiso d . 1 . . H
O2W .19318(17) .43142(16) .33647(12) .0314(3) Uani d . 1 . . O
H2WB .096(4) .417(3) .333(2) .045(7) Uiso d . 1 . . H
H2WA .234(4) .500(3) .391(3) .054(8) Uiso d . 1 . . H
O3W .07151(17) .09086(17) .34605(12) .0311(3) Uani d . 1 . . O
H3WB .020(4) .126(3) .390(2) .048(8) Uiso d . 1 . . H
H3WA .086(3) .011(3) .375(2) .047(7) Uiso d . 1 . . H
O4W 1.0872(2) .81431(18) .46086(15) .0405(3) Uani d . 1 . . O
H4WB 1.009(4) .744(4) .432(3) .062(9) Uiso d . 1 . . H
H4WA 1.162(4) .776(4) .482(3) .065(9) Uiso 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
Ni1 .02055(11) .02355(12) .01987(11) .00851(8) .00020(8) -.00288(8)
S1 .02071(19) .0310(2) .0314(2) .00708(16) -.00087(15) .00399(16)
S2 .01843(18) .0340(2) .0270(2) .00819(15) .00047(15) -.00763(16)
O1 .0277(6) .0487(8) .0328(7) .0096(6) -.0040(5) .0043(6)
O2 .0263(7) .0743(11) .0447(8) .0274(7) -.0008(6) -.0177(7)
O3 .0405(8) .0374(8) .0421(8) -.0024(6) .0020(6) -.0140(6)
N1 .0268(7) .0244(7) .0227(6) .0097(5) .0023(5) -.0009(5)
N2 .0217(6) .0268(7) .0244(7) .0073(5) .0002(5) .0001(5)
C1 .0410(10) .0336(9) .0283(9) .0182(8) .0002(7) .0010(7)
C2 .0491(12) .0332(10) .0448(11) .0234(9) .0056(9) .0041(8)
C3 .0424(11) .0253(8) .0480(11) .0129(8) .0099(9) -.0045(8)
C4 .0292(9) .0281(8) .0327(9) .0046(7) .0068(7) -.0073(7)
C5 .0398(10) .0378(10) .0341(10) .0034(8) .0064(8) -.0158(8)
C6 .0374(10) .0532(12) .0247(9) .0025(9) .0014(7) -.0142(8)
C7 .0253(8) .0431(10) .0217(8) .0028(7) .0010(6) -.0020(7)
C8 .0349(10) .0603(13) .0222(8) .0095(9) -.0026(7) .0056(8)
C9 .0380(10) .0556(13) .0345(10) .0188(9) -.0014(8) .0167(9)
C10 .0316(9) .0362(9) .0332(9) .0140(7) .0001(7) .0056(7)
C11 .0199(7) .0294(8) .0217(7) .0038(6) .0021(6) -.0008(6)
C12 .0215(7) .0252(7) .0241(8) .0047(6) .0036(6) -.0029(6)
O1W .0275(7) .0394(7) .0241(6) .0087(6) .0000(5) -.0024(5)
O2W .0251(6) .0350(7) .0376(7) .0147(5) -.0019(5) -.0113(6)
O3W .0287(7) .0317(7) .0332(7) .0075(5) .0038(5) .0012(6)
O4W .0321(7) .0313(7) .0586(10) .0090(6) .0002(7) .0026(6)
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
Ni1 N1 . 2.0695(14) y
Ni1 N2 . 2.0658(15) y
Ni1 O1W . 2.0634(14) y
Ni1 O2W . 2.0800(14) y
Ni1 O3W . 2.1125(15) y
Ni1 S1 . 2.4488(10) y
S1 S2 . 2.0031(9) y
S2 O1 . 1.4865(15) y
S2 O2 . 1.4570(14) y
S2 O3 . 1.4757(15) y
N1 C1 . 1.327(2) n
N1 C12 . 1.357(2) n
N2 C10 . 1.328(2) n
N2 C11 . 1.354(2) n
C1 C2 . 1.403(3) n
C2 C3 . 1.357(3) n
C3 C4 . 1.407(3) n
C4 C12 . 1.407(2) n
C4 C5 . 1.433(3) n
C5 C6 . 1.345(3) n
C6 C7 . 1.435(3) n
C7 C11 . 1.404(2) n
C7 C8 . 1.409(3) n
C8 C9 . 1.365(3) n
C9 C10 . 1.400(3) n
C11 C12 . 1.438(2) n