#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004850.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_2004850
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1204
_journal_page_last     1206
_publ_section_title
;
Tris(2-sulfidoopyridine N-oxide-O,S'chromium(III) Acetone Solvate (1/1)
;
_chemical_formula_sum     'C18 H18 Cr N3 O4 S3'
_chemical_formula_weight     488.5
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     9.3300(10)
_cell_length_b     9.3390(10)
_cell_length_c     12.8050(10)
_cell_angle_alpha     82.510(10)
_cell_angle_beta     77.380(10)
_cell_angle_gamma     84.750(10)
_cell_volume     1077.2(5)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.506
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr(1)  .28392(6)  .36461(4)  .22978(4)  .04470(10)
S(1)  .43425(10)  .15659(8)  .27460(8)  .0596(2)
S(2)  .16515(10)  .38445(9)  .40965(8)  .0611(2)
S(3)  .10054(10)  .21935(7)  .20725(8)  .0598(2)
O(1)  .4113(2)  .3558(2)  .0848(2)  .0530(10)
O(2)  .4087(2)  .5129(2)  .2557(2)  .0540(10)
O(3)  .1615(2)  .5240(2)  .1671(2)  .0510(10)
N(1)  .5092(2)  .2430(2)  .0642(2)  .0490(10)
C(1)  .5837(3)  .2411(2)  -.0385(2)  .0640(10)
C(2)  .6853(3)  .1302(3)  -.0659(3)  .0840(10)
C(3)  .7121(3)  .0208(3)  .0137(3)  .0840(10)
C(4)  .6375(3)  .0262(2)  .1170(3)  .0690(10)
C(5)  .5308(3)  .1395(2)  .1465(2)  .0500(10)
N(2)  .3823(2)  .5617(2)  .3535(2)  .0500(10)
C(6)  .4717(3)  .6637(3)  .3658(3)  .0670(10)
C(7)  .4551(3)  .7149(3)  .4634(3)  .0820(10)
C(8)  .3479(3)  .6644(3)  .5479(3)  .0820(10)
C(9)  .2555(3)  .5630(3)  .5341(2)  .0690(10)
C(10)  .2729(3)  .5099(2)  .4345(2)  .0530(10)
N(3)  .0291(2)  .4972(2)  .1515(2)  .0440(10)
C(11)  -.0538(3)  .6123(2)  .1154(2)  .0540(10)
C(12) -0.1880(3)  .5951(3)  .0971(2)  .0650(10)
C(13) -0.2427(3)  .4600(3)  .1155(3)  .0680(10)
C(14) -0.1573(3)  .3435(3)  .1509(2)  .0630(10)
C(15)  -.0173(3)  .3595(2)  .1685(2)  .0490(10)
C(18) -0.1848(3)  -.0161(3)  .4128(3)  .1250(10)
C(16) -0.1089(3) -0.1305(3)  .3502(3)  .1130(10)
C(17)  .0445(3) -0.1764(3)  .3497(3)  .1120(10)
O(4) -0.1906(3) -0.1914(3)  .2956(3)  .1640(10)
H(1A)  .5656  .3189 -0.0918  .08
H(2A)  .7369  .1270 -0.1392  .08
H(3A)  .7835 -0.0578 -0.0040  .08
H(4A)  .6570 -0.0491  .1717  .08
H(6A)  .5459  .6989  .3058  .08
H(7A)  .5177  .7864  .4725  .08
H(8A)  .3369  .6982  .6170  .08
H(9A)  .1788  .5291  .5928  .08
H(11A) -0.0164  .7069  .1030  .08
H(12A) -0.2454  .6774  .0715  .08
H(13A) -0.3382  .4470  .1030  .08
H(14A) -0.1952  .2492  .1647  .08
H(18A) -0.2845 -0.0007  .4033  .08
H(18B) -0.1844 -0.0455  .4874  .08
H(18C) -0.1357  .0721  .3899  .08
H(17A)  .0770 -0.2512  .3034  .08
H(17B)  .1033 -0.0948  .3241  .08
H(17C)  .0545 -0.2124  .4216  .08
_cod_database_code 2004850