#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202136.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_2202136
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m308
_journal_page_last  m309
_publ_section_title
;
trans(Cl,N~amino~)-Chloro(dimethyl
sulfoxide-\kS)[tris(2-pyridylmethyl)amine-\k^4^N]ruthenium(II)
trichlorotris(dimethyl sulfoxide-\kS)ruthenate(II)
;
loop_
_publ_author_name
  'Masui, Dai'
  'Yamaguchi, Motowo'
  'Yamagishi, Takamichi'
_chemical_formula_moiety  'C20 H24 Cl N4 O Ru S 1+, C6 H18 Cl3 O3 Ru S3 1-'
_chemical_formula_sum  'C26 H42 Cl4 N4 O4 Ru2 S4'
_chemical_formula_iupac
  '[Ru Cl (C18 H18 N4) (C2 H6 O S)] [Ru Cl3 (C2 H6 O S)3]'
_chemical_formula_weight  946.82
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.1817(18)
_cell_length_b  14.221(2)
_cell_length_c  14.664(3)
_cell_angle_alpha  114.362(3)
_cell_angle_beta  96.804(3)
_cell_angle_gamma  105.610(3)
_cell_volume  1798.1(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.749
_diffrn_ambient_temperature  173(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_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
  Ru1 0.94404(3) 0.26718(2) 0.19393(2) 0.01765(9) Uani d . 1 . . Ru
  Ru2 0.64713(3) 0.77621(2) 0.27378(2) 0.02115(9) Uani d . 1 . . Ru
  Cl1 0.99931(10) 0.43392(7) 0.17406(7) 0.0280(2) Uani d . 1 . . Cl
  Cl2 0.87081(10) 0.89068(7) 0.27084(8) 0.0301(2) Uani d . 1 . . Cl
  Cl3 0.57378(10) 0.70663(8) 0.08719(7) 0.0337(2) Uani d . 1 . . Cl
  Cl4 0.55015(10) 0.92113(8) 0.29152(8) 0.0347(2) Uani d . 1 . . Cl
  S1 0.95539(9) 0.17457(7) 0.03095(7) 0.0219(2) Uani d . 1 . . S
  S2 0.43425(10) 0.65979(7) 0.25802(8) 0.0276(2) Uani d . 1 . . S
  S3 0.71379(10) 0.86161(7) 0.44985(7) 0.0286(2) Uani d . 1 . . S
  S4 0.74849(10) 0.64883(7) 0.25982(7) 0.0251(2) Uani d . 1 . . S
  N1 1.1529(3) 0.2938(2) 0.2560(2) 0.0183(6) Uani d . 1 . . N
  N2 0.9007(3) 0.3445(2) 0.3380(2) 0.0185(6) Uani d . 1 . . N
  N3 0.7268(3) 0.2039(2) 0.1430(2) 0.0217(7) Uani d . 1 . . N
  N4 0.9127(3) 0.1408(2) 0.2340(2) 0.0192(6) Uani d . 1 . . N
  O1 0.8887(3) 0.05295(18) -0.02215(18) 0.0289(6) Uani d . 1 . . O
  O2 0.4046(3) 0.6436(2) 0.3474(2) 0.0371(7) Uani d . 1 . . O
  O3 0.7967(3) 0.8213(2) 0.5049(2) 0.0395(7) Uani d . 1 . . O
  O4 0.6809(3) 0.5612(2) 0.2865(2) 0.0400(7) Uani d . 1 . . O
  C1 1.2675(4) 0.3843(3) 0.2914(3) 0.0224(8) Uani d . 1 . . C
  H1 1.2570 0.4473 0.2880 0.027 Uiso calc R 1 . . H
  C2 1.4001(4) 0.3905(3) 0.3328(3) 0.0300(9) Uani d . 1 . . C
  H2 1.4796 0.4560 0.3566 0.036 Uiso calc R 1 . . H
  C3 1.4146(4) 0.3001(3) 0.3388(3) 0.0344(10) Uani d . 1 . . C
  H3 1.5048 0.3020 0.3670 0.041 Uiso calc R 1 . . H
  C4 1.2976(4) 0.2065(3) 0.3036(3) 0.0289(9) Uani d . 1 . . C
  H4 1.3066 0.1436 0.3081 0.035 Uiso calc R 1 . . H
  C5 1.1686(4) 0.2041(3) 0.2623(3) 0.0205(8) Uani d . 1 . . C
  C6 1.0357(4) 0.1031(3) 0.2176(3) 0.0224(8) Uani d . 1 . . C
  H6A 1.0238 0.0581 0.1426 0.027 Uiso calc R 1 . . H
  H6B 1.0420 0.0573 0.2525 0.027 Uiso calc R 1 . . H
  C7 0.8652(4) 0.4347(3) 0.3703(3) 0.0247(8) Uani d . 1 . . C
  H7 0.8818 0.4780 0.3350 0.030 Uiso calc R 1 . . H
  C8 0.8056(4) 0.4677(3) 0.4527(3) 0.0278(9) Uani d . 1 . . C
  H8 0.7851 0.5338 0.4753 0.033 Uiso calc R 1 . . H
  C9 0.7766(4) 0.4028(3) 0.5015(3) 0.0298(9) Uani d . 1 . . C
  H9 0.7340 0.4230 0.5576 0.036 Uiso calc R 1 . . H
  C10 0.8099(4) 0.3082(3) 0.4679(3) 0.0273(9) Uani d . 1 . . C
  H10 0.7912 0.2626 0.5009 0.033 Uiso calc R 1 . . H
  C11 0.8710(3) 0.2806(3) 0.3858(3) 0.0204(8) Uani d . 1 . . C
  C12 0.9146(4) 0.1819(3) 0.3467(3) 0.0243(8) Uani d . 1 . . C
  H12A 0.8496 0.1225 0.3557 0.029 Uiso calc R 1 . . H
  H12B 1.0110 0.2012 0.3878 0.029 Uiso calc R 1 . . H
  C13 0.6383(4) 0.2505(3) 0.1193(3) 0.0265(9) Uani d . 1 . . C
  H13 0.6770 0.3179 0.1170 0.032 Uiso calc R 1 . . H
  C14 0.4936(4) 0.2042(3) 0.0981(3) 0.0298(9) Uani d . 1 . . C
  H14 0.4337 0.2375 0.0787 0.036 Uiso calc R 1 . . H
  C15 0.4375(4) 0.1092(3) 0.1054(3) 0.0295(9) Uani d . 1 . . C
  H15 0.3382 0.0767 0.0927 0.035 Uiso calc R 1 . . H
  C16 0.5273(4) 0.0610(3) 0.1317(3) 0.0246(8) Uani d . 1 . . C
  H16 0.4903 -0.0039 0.1386 0.030 Uiso calc R 1 . . H
  C17 0.6703(4) 0.1079(3) 0.1477(3) 0.0209(8) Uani d . 1 . . C
  C18 0.7732(4) 0.0544(3) 0.1653(3) 0.0231(8) Uani d . 1 . . C
  H18A 0.7354 0.0081 0.1980 0.028 Uiso calc R 1 . . H
  H18B 0.7859 0.0063 0.0980 0.028 Uiso calc R 1 . . H
  C19 1.1303(4) 0.2057(3) 0.0150(3) 0.0311(9) Uani d . 1 . . C
  H19A 1.1841 0.1764 0.0496 0.047 Uiso calc R 1 . . H
  H19B 1.1767 0.2858 0.0458 0.047 Uiso calc R 1 . . H
  H19C 1.1263 0.1720 -0.0590 0.047 Uiso calc R 1 . . H
  C20 0.8780(5) 0.2169(3) -0.0542(3) 0.0407(11) Uani d . 1 . . C
  H20A 0.8891 0.1768 -0.1237 0.061 Uiso calc R 1 . . H
  H20B 0.9251 0.2963 -0.0283 0.061 Uiso calc R 1 . . H
  H20C 0.7773 0.2009 -0.0572 0.061 Uiso calc R 1 . . H
  C21 0.3902(4) 0.5250(3) 0.1532(3) 0.0373(10) Uani d . 1 . . C
  H21A 0.4479 0.4872 0.1716 0.056 Uiso calc R 1 . . H
  H21B 0.4084 0.5308 0.0912 0.056 Uiso calc R 1 . . H
  H21C 0.2900 0.4831 0.1391 0.056 Uiso calc R 1 . . H
  C22 0.2927(4) 0.6932(4) 0.2111(4) 0.0542(13) Uani d . 1 . . C
  H22A 0.2024 0.6380 0.2002 0.081 Uiso calc R 1 . . H
  H22B 0.3003 0.6938 0.1453 0.081 Uiso calc R 1 . . H
  H22C 0.2976 0.7662 0.2620 0.081 Uiso calc R 1 . . H
  C23 0.5703(4) 0.8760(3) 0.5071(3) 0.0373(10) Uani d . 1 . . C
  H23A 0.5147 0.8050 0.5015 0.056 Uiso calc R 1 . . H
  H23B 0.5100 0.8999 0.4707 0.056 Uiso calc R 1 . . H
  H23C 0.6074 0.9310 0.5803 0.056 Uiso calc R 1 . . H
  C24 0.8108(5) 1.0056(3) 0.4998(3) 0.0449(11) Uani d . 1 . . C
  H24A 0.8408 1.0404 0.5757 0.067 Uiso calc R 1 . . H
  H24B 0.7505 1.0402 0.4785 0.067 Uiso calc R 1 . . H
  H24C 0.8941 1.0149 0.4725 0.067 Uiso calc R 1 . . H
  C25 0.7701(5) 0.5813(3) 0.1329(3) 0.0432(11) Uani d . 1 . . C
  H25A 0.8282 0.5363 0.1326 0.065 Uiso calc R 1 . . H
  H25B 0.8167 0.6365 0.1124 0.065 Uiso calc R 1 . . H
  H25C 0.6773 0.5339 0.0839 0.065 Uiso calc R 1 . . H
  C26 0.9288(4) 0.7058(3) 0.3312(3) 0.0351(10) Uani d . 1 . . C
  H26A 0.9354 0.7422 0.4056 0.053 Uiso calc R 1 . . H
  H26B 0.9822 0.7598 0.3117 0.053 Uiso calc R 1 . . H
  H26C 0.9681 0.6468 0.3157 0.053 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
  Ru1 0.01933(17) 0.01801(16) 0.02149(17) 0.00828(13) 0.00947(13) 0.01239(13)
  Ru2 0.02429(18) 0.02137(17) 0.02435(18) 0.00811(14) 0.00873(13) 0.01590(14)
  Cl1 0.0309(5) 0.0255(5) 0.0403(6) 0.0135(4) 0.0167(4) 0.0229(5)
  Cl2 0.0286(5) 0.0267(5) 0.0422(6) 0.0076(4) 0.0125(4) 0.0230(5)
  Cl3 0.0358(6) 0.0466(6) 0.0275(5) 0.0129(5) 0.0100(4) 0.0256(5)
  Cl4 0.0400(6) 0.0363(5) 0.0487(6) 0.0217(5) 0.0218(5) 0.0310(5)
  S1 0.0229(5) 0.0245(5) 0.0226(5) 0.0091(4) 0.0094(4) 0.0136(4)
  S2 0.0272(5) 0.0295(5) 0.0327(6) 0.0079(4) 0.0106(4) 0.0209(5)
  S3 0.0364(6) 0.0264(5) 0.0247(5) 0.0112(5) 0.0089(4) 0.0131(4)
  S4 0.0296(5) 0.0220(5) 0.0281(5) 0.0098(4) 0.0074(4) 0.0153(4)
  N1 0.0219(17) 0.0181(15) 0.0159(16) 0.0061(14) 0.0076(13) 0.0085(13)
  N2 0.0170(16) 0.0172(15) 0.0192(16) 0.0038(13) 0.0052(13) 0.0078(13)
  N3 0.0228(17) 0.0252(16) 0.0208(17) 0.0100(14) 0.0091(13) 0.0122(14)
  N4 0.0202(17) 0.0180(15) 0.0243(17) 0.0080(13) 0.0087(13) 0.0126(14)
  O1 0.0293(15) 0.0252(14) 0.0273(15) 0.0059(12) 0.0104(12) 0.0092(12)
  O2 0.0477(18) 0.0333(15) 0.0301(16) 0.0061(14) 0.0182(14) 0.0173(13)
  O3 0.0516(19) 0.0447(17) 0.0269(16) 0.0223(15) 0.0064(13) 0.0185(14)
  O4 0.0423(18) 0.0350(16) 0.058(2) 0.0143(14) 0.0147(15) 0.0348(15)
  C1 0.026(2) 0.0186(19) 0.022(2) 0.0044(17) 0.0095(17) 0.0098(16)
  C2 0.021(2) 0.029(2) 0.028(2) -0.0037(18) 0.0014(17) 0.0112(19)
  C3 0.023(2) 0.048(3) 0.037(3) 0.011(2) 0.0022(18) 0.025(2)
  C4 0.029(2) 0.038(2) 0.035(2) 0.0154(19) 0.0122(18) 0.028(2)
  C5 0.026(2) 0.0240(19) 0.019(2) 0.0112(17) 0.0119(16) 0.0137(17)
  C6 0.023(2) 0.0199(19) 0.028(2) 0.0115(16) 0.0095(17) 0.0117(17)
  C7 0.023(2) 0.023(2) 0.031(2) 0.0091(17) 0.0079(17) 0.0144(18)
  C8 0.027(2) 0.023(2) 0.028(2) 0.0103(18) 0.0116(18) 0.0057(18)
  C9 0.030(2) 0.032(2) 0.022(2) 0.0100(19) 0.0117(18) 0.0066(18)
  C10 0.029(2) 0.030(2) 0.024(2) 0.0060(18) 0.0099(18) 0.0155(18)
  C11 0.0172(19) 0.0207(19) 0.020(2) 0.0030(16) 0.0031(16) 0.0097(17)
  C12 0.030(2) 0.027(2) 0.026(2) 0.0137(18) 0.0134(17) 0.0178(18)
  C13 0.030(2) 0.030(2) 0.031(2) 0.0142(18) 0.0117(18) 0.0208(19)
  C14 0.022(2) 0.043(2) 0.036(2) 0.0182(19) 0.0107(18) 0.024(2)
  C15 0.018(2) 0.042(2) 0.027(2) 0.0085(19) 0.0077(17) 0.016(2)
  C16 0.021(2) 0.027(2) 0.021(2) 0.0018(17) 0.0072(16) 0.0096(17)
  C17 0.025(2) 0.0216(19) 0.018(2) 0.0086(17) 0.0084(16) 0.0099(16)
  C18 0.025(2) 0.0234(19) 0.028(2) 0.0102(17) 0.0132(17) 0.0159(18)
  C19 0.026(2) 0.035(2) 0.027(2) 0.0054(18) 0.0130(18) 0.0112(19)
  C20 0.051(3) 0.050(3) 0.031(2) 0.025(2) 0.010(2) 0.024(2)
  C21 0.038(3) 0.036(2) 0.027(2) -0.001(2) 0.0063(19) 0.013(2)
  C22 0.024(3) 0.065(3) 0.092(4) 0.013(2) 0.011(2) 0.055(3)
  C23 0.050(3) 0.041(2) 0.032(2) 0.023(2) 0.022(2) 0.020(2)
  C24 0.055(3) 0.028(2) 0.038(3) 0.005(2) 0.009(2) 0.009(2)
  C25 0.055(3) 0.044(3) 0.031(3) 0.031(2) 0.012(2) 0.010(2)
  C26 0.030(2) 0.033(2) 0.046(3) 0.0136(19) 0.0057(19) 0.022(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
  Ru1 N3 . 2.060(3) y
  Ru1 N4 . 2.070(3) y
  Ru1 N1 . 2.078(3) y
  Ru1 N2 . 2.106(3) y
  Ru1 S1 . 2.2385(10) y
  Ru1 Cl1 . 2.4321(9) y
  Ru2 S2 . 2.2643(10) y
  Ru2 S4 . 2.2668(9) y
  Ru2 S3 . 2.2707(11) y
  Ru2 Cl3 . 2.4307(11) y
  Ru2 Cl2 . 2.4341(9) y
  Ru2 Cl4 . 2.4503(10) y
  S1 O1 . 1.480(2) ?
  S1 C19 . 1.784(3) ?
  S1 C20 . 1.784(4) ?
  S2 O2 . 1.472(2) ?
  S2 C22 . 1.783(4) ?
  S2 C21 . 1.784(4) ?
  S3 O3 . 1.474(3) ?
  S3 C23 . 1.786(4) ?
  S3 C24 . 1.791(4) ?
  S4 O4 . 1.478(2) ?
  S4 C26 . 1.780(4) ?
  S4 C25 . 1.780(4) ?
  N1 C1 . 1.336(4) ?
  N1 C5 . 1.366(4) ?
  N2 C7 . 1.338(4) ?
  N2 C11 . 1.355(4) ?
  N3 C13 . 1.344(4) ?
  N3 C17 . 1.365(4) ?
  N4 C6 . 1.497(4) ?
  N4 C18 . 1.497(4) ?
  N4 C12 . 1.503(4) ?
  C1 C2 . 1.377(5) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.370(5) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.375(5) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.366(5) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.514(5) ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 C8 . 1.382(5) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.378(5) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.382(5) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.382(5) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.493(5) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C14 . 1.379(5) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.372(5) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.388(5) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.373(5) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.507(5) ?
  C18 H18A . 0.9900 ?
  C18 H18B . 0.9900 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
  C20 H20A . 0.9800 ?
  C20 H20B . 0.9800 ?
  C20 H20C . 0.9800 ?
  C21 H21A . 0.9800 ?
  C21 H21B . 0.9800 ?
  C21 H21C . 0.9800 ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?
  C23 H23A . 0.9800 ?
  C23 H23B . 0.9800 ?
  C23 H23C . 0.9800 ?
  C24 H24A . 0.9800 ?
  C24 H24B . 0.9800 ?
  C24 H24C . 0.9800 ?
  C25 H25A . 0.9800 ?
  C25 H25B . 0.9800 ?
  C25 H25C . 0.9800 ?
  C26 H26A . 0.9800 ?
  C26 H26B . 0.9800 ?
  C26 H26C . 0.9800 ?
_cod_database_code 2202136