#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012683.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_2012683
loop_
_publ_author_name
'Pal, Satyanarayan'
'Pal, Samudranil'
_publ_section_title
;
trans-(2-Acetylpyridine-\k^2^N,O)dichlorobis(dimethyl
sulfoxide-\kS)ruthenium(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m273
_journal_page_last               m274
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru (C7 H7 N O) (C2 H6 O S)2 Cl2]'
_chemical_formula_moiety         'C11 H19 Cl2 N O3 Ru S2'
_chemical_formula_sum            'C11 H19 Cl2 N O3 Ru S2'
_chemical_formula_weight         449.36
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.69(3)
_cell_angle_beta                 81.13(4)
_cell_angle_gamma                63.53(5)
_cell_formula_units_Z            2
_cell_length_a                   8.177(5)
_cell_length_b                   8.214(3)
_cell_length_c                   14.456(6)
_cell_measurement_temperature    298
_cell_volume                     858.6(7)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.738
_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               2012683
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
Ru 0.31554(4) 0.33029(4) 0.25515(2) 0.02843(12) Uani d . 1 . . Ru
Cl1 0.50587(19) 0.47984(17) 0.20563(10) 0.0535(3) Uani d . 1 . . Cl
Cl2 0.12909(17) 0.18202(17) 0.32330(8) 0.0465(3) Uani d . 1 . . Cl
S1 0.17551(16) 0.41105(15) 0.12458(7) 0.0378(2) Uani d . 1 . . S
S2 0.53627(15) 0.06717(14) 0.20067(7) 0.0370(2) Uani d . 1 . . S
O1 0.1159(4) 0.5782(4) 0.3084(2) 0.0390(7) Uani d . 1 . . O
N1 0.3801(5) 0.3254(4) 0.3923(2) 0.0324(7) Uani d . 1 . . N
O3 0.6682(5) -0.0469(5) 0.2643(3) 0.0580(10) Uani d . 1 . . O
O2 0.2271(6) 0.2893(5) 0.0457(2) 0.0583(10) Uani d . 1 . . O
C1 0.5106(6) 0.1945(6) 0.4364(3) 0.0407(10) Uani d . 1 . . C
H1 0.5940 0.0917 0.4034 0.049 Uiso calc R 1 . . H
C2 0.5280(7) 0.2040(6) 0.5288(3) 0.0451(11) Uani d . 1 . . C
H2 0.6216 0.1089 0.5569 0.054 Uiso calc R 1 . . H
C3 0.4089(7) 0.3515(7) 0.5786(3) 0.0464(11) Uani d . 1 . . C
H3 0.4178 0.3585 0.6414 0.056 Uiso calc R 1 . . H
C4 0.2733(7) 0.4921(6) 0.5340(3) 0.0409(10) Uani d . 1 . . C
H4 0.1906 0.5963 0.5661 0.049 Uiso calc R 1 . . H
C5 0.2629(6) 0.4749(5) 0.4411(3) 0.0331(8) Uani d . 1 . . C
C6 0.1235(6) 0.6139(6) 0.3878(3) 0.0348(8) Uani d . 1 . . C
C7 -0.0035(7) 0.7959(6) 0.4244(3) 0.0474(11) Uani d . 1 . . C
H7A 0.0660 0.8595 0.4345 0.071 Uiso calc R 1 . . H
H7B -0.0718 0.7829 0.4825 0.071 Uiso calc R 1 . . H
H7C -0.0873 0.8635 0.3799 0.071 Uiso calc R 1 . . H
C8 0.1775(12) 0.6157(8) 0.0752(5) 0.081(2) Uani d . 1 . . C
H8A 0.3019 0.5948 0.0530 0.122 Uiso calc R 1 . . H
H8B 0.1261 0.7071 0.1220 0.122 Uiso calc R 1 . . H
H8C 0.1055 0.6563 0.0239 0.122 Uiso calc R 1 . . H
C9 -0.0629(7) 0.4888(11) 0.1579(4) 0.0729(19) Uani d . 1 . . C
H9A -0.1264 0.5379 0.1039 0.109 Uiso calc R 1 . . H
H9B -0.1050 0.5817 0.2034 0.109 Uiso calc R 1 . . H
H9C -0.0874 0.3893 0.1846 0.109 Uiso calc R 1 . . H
C10 0.6662(8) 0.0939(8) 0.0948(4) 0.0610(15) Uani d . 1 . . C
H10A 0.7376 0.1540 0.1072 0.092 Uiso calc R 1 . . H
H10B 0.5841 0.1657 0.0503 0.092 Uiso calc R 1 . . H
H10C 0.7472 -0.0234 0.0696 0.092 Uiso calc R 1 . . H
C11 0.4511(8) -0.0738(6) 0.1603(4) 0.0538(13) Uani d . 1 . . C
H11A 0.5516 -0.1768 0.1299 0.081 Uiso calc R 1 . . H
H11B 0.3655 -0.0060 0.1166 0.081 Uiso calc R 1 . . H
H11C 0.3898 -0.1151 0.2124 0.081 Uiso calc R 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
Ru 0.03304(18) 0.02725(17) 0.02383(17) -0.01049(13) -0.00832(12) -0.00178(11)
Cl1 0.0623(8) 0.0494(6) 0.0621(8) -0.0359(6) -0.0107(6) 0.0003(6)
Cl2 0.0461(6) 0.0539(7) 0.0416(6) -0.0253(5) -0.0023(5) 0.0003(5)
S1 0.0436(6) 0.0367(5) 0.0284(5) -0.0110(5) -0.0127(4) -0.0002(4)
S2 0.0399(6) 0.0304(5) 0.0336(5) -0.0081(4) -0.0056(4) -0.0050(4)
O1 0.0384(16) 0.0295(14) 0.0373(16) -0.0008(12) -0.0140(13) -0.0044(12)
N1 0.0348(17) 0.0314(16) 0.0292(16) -0.0106(14) -0.0106(14) -0.0023(13)
O3 0.056(2) 0.0433(19) 0.053(2) 0.0021(17) -0.0166(17) -0.0099(16)
O2 0.073(2) 0.0497(19) 0.0339(17) -0.0038(18) -0.0203(17) -0.0117(14)
C1 0.046(2) 0.034(2) 0.038(2) -0.0097(19) -0.0175(19) -0.0053(17)
C2 0.055(3) 0.043(2) 0.039(2) -0.018(2) -0.024(2) 0.0058(19)
C3 0.064(3) 0.058(3) 0.028(2) -0.034(3) -0.019(2) 0.0035(19)
C4 0.050(3) 0.043(2) 0.032(2) -0.021(2) -0.0054(18) -0.0082(17)
C5 0.033(2) 0.0311(19) 0.034(2) -0.0118(17) -0.0079(16) -0.0019(15)
C6 0.034(2) 0.033(2) 0.035(2) -0.0122(17) -0.0061(17) -0.0037(16)
C7 0.050(3) 0.036(2) 0.044(3) -0.006(2) -0.009(2) -0.0082(19)
C8 0.127(6) 0.057(3) 0.076(4) -0.047(4) -0.056(4) 0.036(3)
C9 0.038(3) 0.112(5) 0.051(3) -0.012(3) -0.019(2) -0.006(3)
C10 0.058(3) 0.055(3) 0.054(3) -0.016(3) 0.016(3) -0.010(2)
C11 0.071(4) 0.034(2) 0.056(3) -0.019(2) -0.014(3) -0.010(2)
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
Ru O1 . 2.084(3) y
Ru N1 . 2.122(3) y
Ru S1 . 2.2520(15) y
Ru S2 . 2.225(2) y
Ru Cl1 . 2.3753(16) y
Ru Cl2 . 2.3977(16) y
S2 O3 . 1.461(4) ?
S2 C11 . 1.771(5) ?
S2 C10 . 1.779(5) ?
S1 O2 . 1.472(3) ?
S1 C9 . 1.760(6) ?
S1 C8 . 1.771(6) ?
O1 C6 . 1.228(5) ?
N1 C1 . 1.327(5) ?
N1 C5 . 1.351(5) ?
C1 C2 . 1.378(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.353(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.386(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.384(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.464(6) ?
C6 C7 . 1.478(6) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?