#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006183.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_2006183
loop_
_publ_author_name
'Baggio, Sergio'
'Pardo, Maria I.'
'Baggio, Ricardo'
'Garland, Maria Teresa'
_publ_section_title
;
 (2,2'-Bipyridine-N,N')(\m-thiosulfato)cadmium(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              727
_journal_page_last               729
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(Cd 2+), (S2 O3 2-), (C10 H8 N2)'
_chemical_formula_sum            'C10 H8 Cd N2 O3 S2'
_chemical_formula_weight         380.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.199(2)
_cell_length_b                   6.5430(10)
_cell_length_c                   18.145(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1170.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.16
_refine_ls_R_factor_obs          .0220
_refine_ls_wR_factor_obs         .0506
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C10 H8 Cd1 N2 O3 S2'
_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.

'_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 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cd1 .02876(14) .02519(15) .02100(13) -.00094(10) .00954(9) -.00153(10)
S1 .0305(4) .0206(4) .0244(4) .0004(3) .0120(3) .0011(3)
S2 .0248(4) .0228(4) .0231(4) .0003(3) .0092(3) .0007(3)
O1 .0336(12) .0208(11) .0326(12) -.0007(10) .0068(10) -.0029(10)
O2 .0375(14) .0362(14) .052(2) .0037(11) .0293(12) .0022(12)
O3 .0418(14) .0463(15) .0241(12) .0010(12) .0027(11) .0042(11)
N1 .0293(14) .0291(15) .0246(13) -.0011(12) .0079(11) -.0027(12)
N2 .0290(14) .0260(15) .0260(13) .0007(12) .0095(11) .0006(12)
C1 .030(2) .040(2) .036(2) .000(2) .009(2) -.005(2)
C2 .035(2) .041(2) .039(2) .001(2) .002(2) .000(2)
C3 .049(2) .035(2) .027(2) .007(2) .000(2) -.002(2)
C4 .044(2) .032(2) .023(2) .005(2) .0078(15) .0006(15)
C5 .034(2) .0165(14) .0200(15) .0011(13) .0098(13) -.0006(13)
C6 .031(2) .0166(15) .025(2) .0026(13) .0094(13) .0025(13)
C7 .043(2) .028(2) .031(2) .004(2) .019(2) .0012(15)
C8 .037(2) .034(2) .050(2) .003(2) .023(2) .004(2)
C9 .031(2) .039(2) .049(2) .004(2) .010(2) .002(2)
C10 .030(2) .039(2) .031(2) .001(2) .0049(14) .001(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_disorder_group
_atom_site_type_symbol
Cd1 .67793(2) .18093(4) .806750(10) .02440(10) Uani d . 1 . Cd
S1 .88461(8) .00178(12) .77696(4) .0243(2) Uani d . 1 . S
S2 .93715(8) .22435(12) .70746(4) .0230(2) Uani d . 1 . S
O1 .9566(2) .4078(3) .75656(12) .0293(5) Uani d . 1 . O
O2 1.0608(2) .1570(4) .68993(15) .0386(6) Uani d . 1 . O
O3 .8232(3) .2524(4) .64132(13) .0385(6) Uani d . 1 . O
N1 .7775(3) .2325(4) .93477(15) .0274(6) Uani d . 1 . N
N2 .5080(3) .2034(4) .87030(15) .0265(6) Uani d . 1 . N
C1 .9122(3) .2404(6) .9647(2) .0355(8) Uani d . 1 . C
H1A .9698 .2277 .9306 .080 Uiso d R 1 . H
C2 .9701(4) .2753(6) 1.0412(2) .0400(9) Uani d . 1 . C
H2B 1.0667 .2733 1.0617 .080 Uiso d R 1 . H
C3 .8846(4) .3050(6) 1.0878(2) .0385(9) Uani d . 1 . C
H3B .9203 .3353 1.1409 .080 Uiso d R 1 . H
C4 .7463(4) .2938(5) 1.0587(2) .0331(8) Uani d . 1 . C
H4A .6861 .3132 1.0910 .080 Uiso d R 1 . H
C5 .6945(3) .2560(5) .9809(2) .0230(7) Uani d . 1 . C
C6 .5461(3) .2373(5) .9456(2) .0236(7) Uani d . 1 . C
C7 .4514(4) .2484(5) .9888(2) .0323(8) Uani d . 1 . C
H7A .4800 .2748 1.0426 .080 Uiso d R 1 . H
C8 .3149(4) .2257(6) .9528(2) .0385(9) Uani d . 1 . C
H8A .2481 .2327 .9816 .080 Uiso d R 1 . H
C9 .2768(4) .1940(6) .8754(2) .0396(9) Uani d . 1 . C
H9A .1827 .1804 .8492 .080 Uiso d R 1 . H
C10 .3750(3) .1841(6) .8360(2) .0342(8) Uani d . 1 . C
H10A .3479 .1593 .7821 .080 Uiso d R 1 . H
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
Cd1 N1 . 2.311(3) y
Cd1 N2 . 2.319(3) y
Cd1 O1 2_646 2.365(2) y
Cd1 S1 2_656 2.5744(9) y
Cd1 S1 . 2.5866(8) y
S1 S2 . 2.0840(11) y
S1 Cd1 2_646 2.5744(9) y
S2 O2 . 1.445(2) y
S2 O3 . 1.454(2) y
S2 O1 . 1.478(2) y
O1 Cd1 2_656 2.365(2) y
N1 C5 . 1.343(4) y
N1 C1 . 1.343(4) y
N2 C6 . 1.341(4) y
N2 C10 . 1.346(4) y
C1 C2 . 1.382(5) y
C2 C3 . 1.375(6) y
C3 C4 . 1.376(5) y
C4 C5 . 1.398(4) y
C5 C6 . 1.490(4) y
C6 C7 . 1.393(4) y
C7 C8 . 1.387(5) y
C8 C9 . 1.374(5) y
C9 C10 . 1.372(5) y