#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011245.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_2011245
loop_
_publ_author_name
'Aitali, Mustapha'
'Ait Itto, My Youssef'
'Hasnaoui, Aisa'
'Riahi, Abdelkhalek'
'Karim, Abdellah'
'Garc\'ia-Granda, Santiago'
'Guti\'errez-Rodr\'iguez, Angel'
_publ_section_title
;
Chloro(\h^6^-p-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2H-1,2,4-triazepin-
3-thiolato-\k^2^N^4^,S)ruthenium(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e315
_journal_page_last               e316
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C11 H10 N3 O S)]'
_chemical_formula_moiety         'C21 H24 Cl N3 O Ru S'
_chemical_formula_sum            'C21 H24 Cl N3 O Ru S'
_chemical_formula_weight         503.01
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.253(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.647(2)
_cell_length_b                   11.8350(10)
_cell_length_c                   17.275(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4196.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.592
_[local]_cod_cif_authors_sg_H-M  'C c'
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 .50133(3) .33202(5) .49972(4) .0267(2) Uani d . 1 . . Ru
Cl1 .41055(12) .2478(3) .42157(16) .0529(7) Uani d . 1 . . Cl
S1 .45099(11) .25636(19) .61058(15) .0352(6) Uani d . 1 . . S
O1 .4188(4) .5740(6) .4445(4) .0504(19) Uani d . 1 . . O
N1 .4322(4) .4410(7) .5401(5) .0298(18) Uani d . 1 . . N
N2 .3796(4) .4311(7) .6584(5) .042(2) Uani d . 1 . . N
N3 .3766(4) .5476(7) .6740(5) .0357(19) Uani d . 1 . . N
C1 .4149(5) .3884(8) .6036(6) .028(2) Uani d . 1 . . C
C2 .3602(4) .6116(7) .6172(6) .030(2) Uani d . 1 . . C
C3 .3393(5) .5683(9) .5373(6) .039(2) Uani d G 1 . . C
H31 .3156 .6238 .5040 .073(7) Uiso d G 1 . . H
H32 .3113 .5032 .5415 .073(7) Uiso d G 1 . . H
C4 .3998(4) .5286(8) .5021(6) .034(2) Uani d . 1 . . C
C5 .3667(4) .7351(9) .6349(6) .033(2) Uani d . 1 . . C
C6 .3658(5) .8144(9) .5742(7) .039(3) Uani d . 1 . . C
H6 .3605 .7910 .5226 .02(2) Uiso calc R 1 . . H
C7 .3732(5) .9289(10) .5927(7) .045(3) Uani d . 1 . . C
H7 .3729 .9817 .5528 .04(3) Uiso calc R 1 . . H
C8 .3806(5) .9640(9) .6671(8) .049(3) Uani d . 1 . . C
H8 .3846 1.0408 .6780 .04(3) Uiso calc R 1 . . H
C9 .3824(6) .8884(10) .7269(8) .047(3) Uani d . 1 . . C
H9 .388(5) .904(8) .783(7) .04(3) Uiso d . 1 . . H
C10 .3746(5) .7731(10) .7108(7) .042(3) Uani d . 1 . . C
H10 .375(7) .737(13) .743(8) .073(7) Uiso d . 1 . . H
C11 .3645(6) .3589(11) .7235(8) .055(3) Uani d . 1 . . C
H111 .3250 .3594 .7262 .073(7) Uiso calc R 1 . . H
H112 .3865 .3874 .7713 .073(7) Uiso d R 1 . . H
H113 .3784 .2828 .7155 .073(7) Uiso d R 1 . . H
C12 .6004(5) .3370(7) .5571(6) .028(2) Uani d . 1 . . C
C13 .5937(4) .2431(8) .5065(6) .030(2) Uani d . 1 . . C
H13 .610(7) .186(11) .534(8) .073(7) Uiso d . 1 . . H
C14 .5701(5) .2546(9) .4290(7) .037(2) Uani d G 1 . . C
H14 .5617 .2221 .3799 .05(3) Uiso d G 1 . . H
C15 .5529(5) .3660(10) .3963(7) .040(2) Uani d . 1 . . C
C16 .5609(5) .4553(10) .4461(6) .041(3) Uani d G 1 . . C
H16 .5542 .5185 .4141 .07(4) Uiso d G 1 . . H
C17 .5813(5) .4423(10) .5276(7) .040(3) Uani d G 1 . . C
H17 .5893 .5154 .5460 .073(7) Uiso d G 1 . . H
C18 .6256(5) .3143(10) .6420(6) .040(3) Uani d G 1 . . C
H18 .5973 .2538 .6574 .04(3) Uiso d G 1 . . H
C19 .6998(5) .3028(12) .6462(7) .058(3) Uani d . 1 . . C
H191 .7147 .3556 .6230 .073(7) Uiso calc R 1 . . H
H192 .7102 .2327 .6224 .073(7) Uiso d R 1 . . H
H193 .7183 .3032 .6997 .073(7) Uiso d R 1 . . H
C20 .6073(6) .4073(10) .6964(7) .058(3) Uani d . 1 . . C
H201 .5740 .4390 .6771 .073(7) Uiso calc R 1 . . H
H202 .6423 .4610 .7032 .073(7) Uiso d R 1 . . H
H203 .6000 .3763 .7461 .073(7) Uiso d R 1 . . H
C21 .5247(7) .3805(12) .3124(7) .059(3) Uani d . 1 . . C
H211 .4909 .4173 .3107 .10(6) Uiso calc R 1 . . H
H212 .5154 .3075 .2897 .11(6) Uiso d R 1 . . H
H213 .5552 .4193 .2837 .13(7) Uiso d R 1 . . H
Ru2 -.39153(3) .09821(5) .04224(3) .0262(2) Uani d . 1 . . Ru
Cl2 -.29934(12) .0401(3) .13026(17) .0600(8) Uani d . 1 . . Cl
S2 -.33700(12) .0103(2) -.05997(15) .0374(6) Uani d . 1 . . S
O2 -.3221(4) .3533(6) .0808(4) .0482(18) Uani d . 1 . . O
N21 -.3269(4) .2078(7) -.0056(5) .0278(17) Uani d . 1 . . N
N22 -.2641(4) .1774(6) -.1137(5) .034(2) Uani d . 1 . . N
N23 -.2616(4) .2893(7) -.1375(5) .0343(19) Uani d . 1 . . N
C31 -.3042(5) .1443(8) -.0587(6) .029(2) Uani d . 1 . . C
C32 -.2502(4) .3664(9) -.0853(5) .035(2) Uani d . 1 . . C
C33 -.2357(5) .3394(8) -.0008(6) .036(2) Uani d G 1 . . C
H331 -.2096 .2725 .0119 .02(2) Uiso d G 1 . . H
H332 -.2200 .3994 .0346 .05(3) Uiso d G 1 . . H
C34 -.2970(4) .3052(8) .0298(6) .033(2) Uani d . 1 . . C
C35 -.2544(4) .4866(8) -.1106(6) .034(2) Uani d . 1 . . C
C36 -.2631(5) .5740(10) -.0608(7) .045(3) Uani d G 1 . . C
H36 -.2640 .5624 -.0077 .08(4) Uiso d G 1 . . H
C37 -.2694(5) .6847(11) -.0881(10) .056(4) Uani d G 1 . . C
H37 -.2886 .7066 -.0442 .16(10) Uiso d G 1 . . H
C38 -.2675(6) .7076(12) -.1650(9) .062(4) Uani d G 1 . . C
H38 -.2788 .7780 -.1862 .073(7) Uiso d G 1 . . H
C39 -.2572(6) .6224(11) -.2162(8) .054(3) Uani d G 1 . . C
H39 -.2643 .6558 -.2651 .06(3) Uiso d G 1 . . H
C40 -.2513(5) .5113(10) -.1917(6) .046(3) Uani d G 1 . . C
H40 -.2508 .4548 -.2290 .03(2) Uiso d G 1 . . H
C41 -.2441(7) .0992(11) -.1707(8) .061(4) Uani d . 1 . . C
H411 -.2251 .1402 -.2105 .073(7) Uiso calc R 1 . . H
H412 -.2813 .0579 -.1937 .073(7) Uiso calc R 1 . . H
H413 -.2126 .0474 -.1458 .073(7) Uiso calc R 1 . . H
C42 -.4880(5) .1199(10) -.0234(6) .032(2) Uani d . 1 . . C
C43 -.4680(5) .0066(9) .0972(7) .040(3) Uani d G 1 . . C
H43 -.4610 -.0571 .1285 .04(3) Uiso d G 1 . . H
C44 -.4862(4) .0135(9) .0163(6) .036(2) Uani d G 1 . . C
H44 -.4930 -.0569 -.0071 .073(7) Uiso d G 1 . . H
C45 -.4505(5) .1044(8) .1422(6) .037(3) Uani d . 1 . . C
C46 -.4716(5) .2171(8) .0207(6) .036(2) Uani d G 1 . . C
H46 -.4711 .2870 -.0037 .073(7) Uiso d G 1 . . H
C47 -.4536(5) .2095(11) .1040(7) .044(3) Uani d G 1 . . C
H47 -.4369 .2710 .1332 .06(4) Uiso d G 1 . . H
C48 -.5075(5) .1226(9) -.1103(6) .040(2) Uani d G 1 . . C
H48 -.5015 .0468 -.1311 .073(7) Uiso d G 1 . . H
C49 -.5824(5) .1299(11) -.1259(7) .057(3) Uani d . 1 . . C
H491 -.5978 .1914 -.0966 .073(7) Uiso calc R 1 . . H
H492 -.6013 .0605 -.1104 .073(7) Uiso calc R 1 . . H
H493 -.5947 .1425 -.1804 .073(7) Uiso calc R 1 . . H
C50 -.4772(6) .2195(12) -.1507(7) .065(3) Uani d . 1 . . C
H501 -.4326 .2284 -.1294 .073(7) Uiso calc R 1 . . H
H502 -.5007 .2879 -.1428 .073(7) Uiso calc R 1 . . H
H503 -.4791 .2040 -.2054 .073(7) Uiso calc R 1 . . H
C51 -.4297(7) .0938(12) .2274(7) .060(4) Uani d . 1 . . C
H511 -.3839 .1087 .2374 .08(5) Uiso calc R 1 . . H
H512 -.4386 .0186 .2443 .20(11) Uiso calc R 1 . . H
H513 -.4533 .1472 .2554 .14(8) 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 .0262(3) .0247(4) .0291(4) .0012(3) .0028(3) -.0014(3)
Cl1 .0382(13) .076(2) .0432(16) -.0151(12) .0005(11) -.0119(13)
S1 .0377(12) .0289(13) .0401(15) .0047(9) .0086(11) .0075(10)
O1 .066(5) .047(5) .041(5) .021(4) .018(4) .018(4)
N1 .038(4) .025(4) .029(5) .002(3) .013(4) .001(3)
N2 .046(5) .033(5) .046(6) .004(4) .007(5) .010(4)
N3 .036(4) .039(5) .032(5) .007(4) .007(3) .001(4)
C1 .033(5) .031(6) .021(5) .004(4) .004(4) .003(4)
C2 .029(4) .032(5) .031(5) .011(4) .010(4) -.001(4)
C3 .039(5) .035(6) .041(6) .008(4) -.008(4) -.006(4)
C4 .036(5) .037(6) .027(6) .012(4) -.003(4) -.002(4)
C5 .027(4) .044(6) .030(6) .013(4) .001(4) -.002(4)
C6 .031(5) .045(7) .041(7) .005(4) .002(5) .008(5)
C7 .031(5) .038(7) .068(9) .011(4) .016(5) .009(6)
C8 .046(6) .031(7) .071(9) -.003(5) .006(6) -.005(5)
C9 .056(7) .045(7) .041(8) -.001(5) .012(6) -.005(5)
C10 .034(5) .043(7) .049(8) .002(5) .003(5) .008(5)
C11 .069(8) .048(7) .055(8) .020(6) .038(6) .020(6)
C12 .024(4) .028(6) .033(6) -.001(4) .002(4) -.005(4)
C13 .023(4) .025(5) .042(6) .003(4) .008(4) .003(4)
C14 .041(5) .031(6) .037(6) -.005(4) .001(5) -.002(5)
C15 .043(6) .034(6) .043(7) -.002(5) .008(5) .005(5)
C16 .044(6) .040(7) .039(7) -.003(5) -.001(5) .010(5)
C17 .026(5) .044(7) .052(8) -.012(5) .010(5) -.002(5)
C18 .036(5) .051(7) .035(6) -.012(5) .004(5) -.003(5)
C19 .046(6) .086(9) .038(7) .010(6) -.011(5) -.005(6)
C20 .062(8) .072(9) .039(7) .003(6) .003(6) -.017(5)
C21 .060(8) .070(9) .047(8) -.006(7) .002(6) .013(6)
Ru2 .0265(3) .0255(4) .0269(4) -.0008(3) .0037(3) .0019(3)
Cl2 .0378(13) .091(2) .0508(18) .0139(14) .0010(12) .0214(15)
S2 .0424(13) .0289(13) .0432(16) -.0053(10) .0148(12) -.0066(10)
O2 .054(4) .051(5) .040(4) -.008(4) .010(4) -.014(4)
N21 .031(4) .028(4) .025(4) -.003(3) .006(3) -.003(3)
N22 .035(4) .033(5) .036(5) -.005(3) .014(4) -.005(4)
N23 .043(4) .035(5) .026(5) -.009(4) .011(3) .000(3)
C31 .030(5) .025(5) .033(6) .003(4) .009(5) -.005(4)
C32 .028(5) .047(6) .028(6) -.008(4) .000(4) -.003(4)
C33 .035(5) .028(6) .042(7) -.001(4) -.005(4) -.011(4)
C34 .037(5) .030(5) .030(6) .007(4) -.003(5) .000(4)
C35 .027(4) .038(6) .037(6) -.013(4) .003(4) .003(4)
C36 .035(5) .054(7) .046(8) -.006(5) .006(5) .000(6)
C37 .034(6) .045(8) .089(12) -.007(5) .011(7) .007(7)
C38 .041(6) .059(9) .084(12) -.006(6) -.006(6) .014(8)
C39 .058(7) .058(8) .043(8) -.009(6) .002(6) .012(6)
C40 .053(6) .049(7) .035(7) -.020(5) .006(5) .010(5)
C41 .065(8) .078(10) .045(8) -.022(6) .038(7) -.017(6)
C42 .024(5) .049(6) .025(6) -.007(4) .010(4) .002(4)
C43 .039(5) .034(6) .048(7) .004(4) .015(5) .011(5)
C44 .031(5) .035(6) .038(6) -.002(4) -.013(4) -.002(4)
C45 .034(5) .043(7) .031(6) -.005(4) -.006(4) .008(4)
C46 .040(5) .024(6) .043(7) .001(4) -.003(5) .011(4)
C47 .034(5) .045(7) .054(8) .007(5) .014(5) -.008(6)
C48 .051(6) .034(6) .037(6) .008(5) .003(5) .001(5)
C49 .048(6) .067(8) .052(8) .004(6) -.015(6) -.003(6)
C50 .072(8) .091(10) .029(7) -.001(7) -.001(6) .020(6)
C51 .068(8) .090(11) .020(6) -.002(7) .004(6) .008(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
Ru1 N1 . 2.099(8) ?
Ru1 C17 . 2.119(10) ?
Ru1 C13 . 2.171(9) ?
Ru1 C14 . 2.174(12) ?
Ru1 C12 . 2.174(9) ?
Ru1 C16 . 2.180(11) ?
Ru1 C15 . 2.214(12) ?
Ru1 Cl1 . 2.404(2) ?
Ru1 S1 . 2.446(3) ?
S1 C1 . 1.731(10) ?
O1 C4 . 1.230(12) ?
N1 C1 . 1.342(13) ?
N1 C4 . 1.364(12) ?
N2 C1 . 1.354(14) ?
N2 N3 . 1.406(12) ?
N2 C11 . 1.473(14) ?
N3 C2 . 1.257(12) ?
C2 C3 . 1.492(14) ?
C2 C5 . 1.496(14) ?
C3 C4 . 1.522(14) ?
C3 H31 . .9697 ?
C3 H32 . .9702 ?
C5 C10 . 1.378(16) ?
C5 C6 . 1.406(14) ?
C6 C7 . 1.396(15) ?
C6 H6 . .9300 ?
C7 C8 . 1.344(16) ?
C7 H7 . .9300 ?
C8 C9 . 1.364(17) ?
C8 H8 . .9300 ?
C9 C10 . 1.398(17) ?
C9 H9 . .98(11) ?
C10 H10 . .70(14) ?
C11 H111 . .8200 ?
C11 H112 . .9600 ?
C11 H113 . .9600 ?
C12 C17 . 1.387(15) ?
C12 C13 . 1.412(13) ?
C12 C18 . 1.525(16) ?
C13 C14 . 1.381(15) ?
C13 H13 . .87(13) ?
C14 C15 . 1.463(15) ?
C14 H14 . .9303 ?
C15 C16 . 1.361(16) ?
C15 C21 . 1.511(16) ?
C16 C17 . 1.434(16) ?
C16 H16 . .9302 ?
C17 H17 . .9300 ?
C18 C20 . 1.522(16) ?
C18 C19 . 1.532(15) ?
C18 H18 . .9798 ?
C19 H191 . .8200 ?
C19 H192 . .9600 ?
C19 H193 . .9600 ?
C20 H201 . .8200 ?
C20 H202 . .9600 ?
C20 H203 . .9599 ?
C21 H211 . .8200 ?
C21 H212 . .9601 ?
C21 H213 . .9599 ?
Ru2 N21 . 2.095(8) ?
Ru2 C46 . 2.171(9) ?
Ru2 C47 . 2.194(11) ?
Ru2 C42 . 2.196(10) ?
Ru2 C44 . 2.199(9) ?
Ru2 C43 . 2.213(11) ?
Ru2 C45 . 2.219(12) ?
Ru2 Cl2 . 2.404(2) ?
Ru2 S2 . 2.429(3) ?
S2 C31 . 1.724(10) ?
O2 C34 . 1.212(12) ?
N21 C31 . 1.310(13) ?
N21 C34 . 1.415(12) ?
N22 C31 . 1.383(14) ?
N22 N23 . 1.391(11) ?
N22 C41 . 1.444(14) ?
N23 C32 . 1.287(12) ?
C32 C35 . 1.488(14) ?
C32 C33 . 1.492(14) ?
C33 C34 . 1.481(14) ?
C33 H331 . .9688 ?
C33 H332 . .9694 ?
C35 C36 . 1.371(16) ?
C35 C40 . 1.438(15) ?
C36 C37 . 1.394(17) ?
C36 H36 . .9300 ?
C37 C38 . 1.36(2) ?
C37 H37 . .9305 ?
C38 C39 . 1.37(2) ?
C38 H38 . .9299 ?
C39 C40 . 1.383(16) ?
C39 H39 . .9301 ?
C40 H40 . .9300 ?
C41 H411 . .9600 ?
C41 H412 . .9600 ?
C41 H413 . .9600 ?
C42 C46 . 1.401(15) ?
C42 C44 . 1.432(15) ?
C42 C48 . 1.512(16) ?
C43 C44 . 1.410(15) ?
C43 C45 . 1.419(15) ?
C43 H43 . .9299 ?
C44 H44 . .9298 ?
C45 C47 . 1.406(16) ?
C45 C51 . 1.494(16) ?
C46 C47 . 1.448(16) ?
C46 H46 . .9301 ?
C47 H47 . .9297 ?
C48 C50 . 1.513(17) ?
C48 C49 . 1.543(15) ?
C48 H48 . .9794 ?
C49 H491 . .9600 ?
C49 H492 . .9600 ?
C49 H493 . .9600 ?
C50 H501 . .9600 ?
C50 H502 . .9600 ?
C50 H503 . .9600 ?
C51 H511 . .9600 ?
C51 H512 . .9600 ?
C51 H513 . .9600 ?