#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012444.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_2012444 loop_ _publ_author_name 'Bruno, Giuseppe' 'Nicol\'o, Francesco' 'Tresoldi, Giuseppe' 'Lanza, Santo' _publ_section_title ; trans-bis(acetonitrile)-bis(di-2-pyridylsulfide-N,N')-ruthenium(II) bis(tetrafluoroborate) monohydrate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m56 _journal_page_last m58 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Ru(C2H3N)2(C10 H8 N2 S)2].2(BF4).H2O' _chemical_formula_moiety 'C24 H22 N6 Ru S2 2+, 2(B F4 1-), H2 O' _chemical_formula_sum 'C24 H24 B2 F8 N6 O Ru S2' _chemical_formula_weight 751.30 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.016(7) _cell_angle_beta 75.004(6) _cell_angle_gamma 68.225(6) _cell_formula_units_Z 2 _cell_length_a 10.0709(7) _cell_length_b 12.6595(8) _cell_length_c 13.5470(10) _cell_measurement_temperature 298(2) _cell_volume 1533.3(2) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.627 _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 2012444 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 Ru1 .5000 .5000 .0000 .03497(10) Uani d S 1 . . Ru N1 .5978(3) .3215(2) .02163(17) .0426(5) Uani d . 1 . . N C1 .5364(4) .2561(3) -.0051(2) .0516(7) Uani d . 1 . . C H1 .4501 .2926 -.0299 .062 Uiso calc R 1 . . H C2 .5949(5) .1389(3) .0026(3) .0697(10) Uani d . 1 . . C H2 .5488 .0969 -.0158 .084 Uiso calc R 1 . . H C3 .7239(6) .0842(3) .0382(3) .0857(13) Uani d . 1 . . C H3 .7676 .0049 .0421 .103 Uiso calc R 1 . . H C4 .7862(5) .1480(3) .0676(3) .0745(11) Uani d . 1 . . C H4 .8726 .1124 .0923 .089 Uiso calc R 1 . . H C5 .7203(3) .2664(3) .0604(2) .0519(7) Uani d . 1 . . C S1 .80545(9) .34311(8) .10157(7) .0585(2) Uani d . 1 . . S C6 .6585(3) .4328(3) .1807(2) .0484(7) Uani d . 1 . . C C7 .6782(4) .4332(3) .2783(3) .0649(9) Uani d . 1 . . C H7 .7629 .3841 .3011 .078 Uiso calc R 1 . . H C8 .5719(5) .5065(4) .3405(3) .0741(11) Uani d . 1 . . C H8 .5844 .5096 .4054 .089 Uiso calc R 1 . . H C9 .4464(4) .5756(3) .3060(2) .0643(9) Uani d . 1 . . C H9 .3721 .6254 .3475 .077 Uiso calc R 1 . . H C10 .4319(4) .5702(3) .2092(2) .0504(7) Uani d . 1 . . C H10 .3456 .6162 .1872 .060 Uiso calc R 1 . . H N2 .5367(3) .5013(2) .14480(17) .0421(5) Uani d . 1 . . N N3 .6882(3) .5266(2) -.07705(17) .0415(5) Uani d . 1 . . N C11 .7904(3) .5444(3) -.1224(2) .0483(7) Uani d . 1 . . C C12 .9247(4) .5660(4) -.1778(3) .0775(11) Uani d . 1 . . C H12A 1.0048 .4950 -.1768 .116 Uiso calc R 1 . . H H12B .9415 .6186 -.1452 .116 Uiso calc R 1 . . H H12C .9162 .5987 -.2480 .116 Uiso calc R 1 . . H Ru2 .5000 .0000 .5000 .03769(10) Uani d S 1 . . Ru N4 .3750(2) .17193(19) .51251(19) .0443(5) Uani d . 1 . . N C13 .3093(3) .2031(3) .6071(3) .0534(7) Uani d . 1 . . C H13 .3202 .1464 .6644 .064 Uiso calc R 1 . . H C14 .2278(4) .3138(3) .6228(3) .0679(9) Uani d . 1 . . C H14 .1876 .3315 .6895 .081 Uiso calc R 1 . . H C15 .2058(4) .3979(3) .5401(4) .0739(11) Uani d . 1 . . C H15 .1504 .4735 .5493 .089 Uiso calc R 1 . . H C16 .2673(4) .3687(3) .4426(3) .0638(9) Uani d . 1 . . C H16 .2525 .4243 .3849 .077 Uiso calc R 1 . . H C17 .3515(3) .2558(3) .4313(2) .0494(7) Uani d . 1 . . C S2 .43334(10) .22457(7) .30422(6) .0581(2) Uani d . 1 . . S C18 .3829(3) .1060(3) .3008(2) .0467(7) Uani d . 1 . . C C19 .3218(3) .1116(3) .2182(2) .0565(8) Uani d . 1 . . C H19 .3059 .1769 .1688 .068 Uiso calc R 1 . . H C20 .2852(4) .0209(3) .2099(3) .0624(9) Uani d . 1 . . C H20 .2468 .0227 .1538 .075 Uiso calc R 1 . . H C21 .3057(3) -.0731(3) .2857(3) .0591(8) Uani d . 1 . . C H21 .2797 -.1353 .2825 .071 Uiso calc R 1 . . H C22 .3655(3) -.0734(3) .3665(2) .0496(7) Uani d . 1 . . C H22 .3774 -.1365 .4182 .060 Uiso calc R 1 . . H N5 .4077(2) .0133(2) .37408(17) .0432(5) Uani d . 1 . . N N6 .6772(3) .0372(2) .41339(18) .0444(5) Uani d . 1 . . N C23 .7854(3) .0495(3) .3741(2) .0500(7) Uani d . 1 . . C C24 .9247(4) .0654(4) .3237(3) .0745(11) Uani d . 1 . . C H24A .9084 .1344 .2746 .112 Uiso calc R 1 . . H H24B .9858 .0009 .2887 .112 Uiso calc R 1 . . H H24C .9715 .0715 .3745 .112 Uiso calc R 1 . . H B1 .0766(5) .7393(4) .5048(3) .0661(11) Uani d . 1 . . B F1 -.0135(5) .8416(3) .4887(4) .197(2) Uani d . 1 . . F F2 .0894(4) .6796(3) .4248(2) .1297(11) Uani d . 1 . . F F3 .2127(3) .7381(3) .5038(2) .1249(11) Uani d . 1 . . F F4 .0336(3) .6803(3) .5939(2) .1212(10) Uani d . 1 . . F B2 .1943(6) .2454(4) .9234(4) .0747(12) Uani d . 1 . . B F5 .3217(14) .1845(13) .8897(15) .202(7) Uani d P .55(2) A 1 F F6 .2077(16) .3463(8) .8939(13) .179(6) Uani d P .55(2) A 1 F F7 .1507(17) .2074(14) 1.0198(9) .205(8) Uani d P .55(2) A 1 F F8 .1033(18) .2267(18) .8888(11) .166(5) Uani d P .55(2) A 1 F F5A .3007(18) .1719(10) .8596(9) .120(5) Uani d P .45(2) A 2 F F7A .208(3) .1899(12) 1.0168(12) .165(8) Uani d P .45(2) A 2 F F6A .1953(13) .3471(12) .9400(18) .174(8) Uani d P .45(2) A 2 F F8A .0579(13) .2803(10) .8852(8) .088(3) Uani d P .45(2) A 2 F O .9078(5) .2009(5) .7862(3) .163(2) Uani d . 1 . . O H0A .9179 .2317 .7215 .080 Uiso d . 1 . . H H0B .9564 .2240 .8135 .080 Uiso d . 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 .03699(17) .04050(18) .03119(16) -.01942(13) -.00549(12) -.00249(12) N1 .0471(13) .0449(13) .0358(12) -.0205(11) -.0031(10) -.0028(10) C1 .0625(19) .0530(18) .0444(16) -.0317(15) .0029(14) -.0107(13) C2 .093(3) .056(2) .063(2) -.038(2) .007(2) -.0178(17) C3 .118(4) .046(2) .078(3) -.012(2) -.013(3) -.0128(19) C4 .087(3) .054(2) .066(2) .0001(19) -.022(2) -.0096(17) C5 .0556(18) .0513(17) .0416(16) -.0131(14) -.0074(13) -.0031(13) S1 .0474(4) .0689(5) .0579(5) -.0153(4) -.0194(4) -.0030(4) C6 .0551(18) .0586(18) .0404(15) -.0302(15) -.0152(13) .0020(13) C7 .074(2) .086(3) .0491(19) -.041(2) -.0248(17) .0007(18) C8 .095(3) .109(3) .0407(18) -.057(3) -.0163(19) -.0110(19) C9 .082(2) .082(2) .0418(17) -.045(2) .0027(17) -.0197(16) C10 .0575(18) .0567(18) .0418(16) -.0283(15) -.0029(13) -.0081(13) N2 .0474(13) .0508(13) .0354(12) -.0269(11) -.0068(10) -.0035(10) N3 .0429(13) .0481(13) .0373(12) -.0215(11) -.0076(10) -.0028(10) C11 .0430(16) .0508(17) .0498(17) -.0196(14) -.0076(14) .0009(13) C12 .0457(19) .087(3) .089(3) -.0318(19) .0035(18) .006(2) Ru2 .03723(17) .03944(18) .03546(17) -.01596(13) -.01024(13) .00574(12) N4 .0431(13) .0423(13) .0479(14) -.0170(10) -.0128(11) .0020(10) C13 .0521(18) .0529(18) .0535(18) -.0164(14) -.0110(14) -.0056(14) C14 .066(2) .063(2) .076(2) -.0145(17) -.0143(19) -.0222(19) C15 .075(2) .0477(19) .103(3) -.0145(17) -.028(2) -.017(2) C16 .072(2) .0428(17) .084(3) -.0246(16) -.034(2) .0086(17) C17 .0482(16) .0452(16) .0589(18) -.0223(13) -.0204(14) .0079(13) S2 .0660(5) .0575(5) .0493(4) -.0301(4) -.0166(4) .0184(4) C18 .0401(15) .0548(17) .0377(14) -.0133(13) -.0072(12) .0035(12) C19 .0505(18) .070(2) .0380(16) -.0109(16) -.0113(13) -.0001(14) C20 .0544(19) .083(2) .0460(18) -.0114(18) -.0148(15) -.0162(17) C21 .0520(18) .070(2) .062(2) -.0203(16) -.0140(16) -.0189(17) C22 .0474(16) .0520(17) .0515(17) -.0197(14) -.0126(13) -.0026(13) N5 .0401(12) .0495(13) .0389(12) -.0172(10) -.0104(10) .0027(10) N6 .0411(13) .0467(13) .0430(13) -.0170(11) -.0085(11) .0032(10) C23 .0447(17) .0520(17) .0493(17) -.0175(14) -.0123(14) .0067(13) C24 .0491(19) .092(3) .075(2) -.0329(19) -.0046(17) .012(2) B1 .075(3) .065(3) .062(3) -.030(2) -.026(2) .012(2) F1 .228(5) .083(2) .251(5) .019(2) -.137(4) .016(3) F2 .139(3) .183(3) .094(2) -.073(2) -.0276(19) -.034(2) F3 .114(2) .187(3) .103(2) -.093(2) -.0193(18) -.006(2) F4 .132(2) .152(3) .0819(18) -.080(2) -.0105(17) .0233(18) B2 .089(3) .075(3) .068(3) -.026(3) -.036(3) -.004(2) F5 .097(6) .235(12) .312(18) -.032(6) -.003(8) -.195(13) F6 .266(13) .079(6) .229(12) -.088(7) -.133(9) .062(7) F7 .196(10) .192(11) .074(6) .074(8) -.008(6) .020(5) F8 .153(10) .199(14) .198(9) -.073(9) -.117(8) -.005(9) F5A .164(11) .093(6) .084(6) -.034(5) .002(5) -.021(5) F7A .31(2) .106(7) .115(10) -.059(11) -.158(13) .033(6) F6A .104(7) .126(9) .35(2) -.005(6) -.104(9) -.132(13) F8A .081(5) .115(7) .079(5) -.027(4) -.035(4) -.020(4) O .172(4) .290(6) .095(3) -.152(4) -.033(3) -.020(3) 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 . 2.022(2) yes Ru1 N1 . 2.088(2) yes Ru1 N2 . 2.092(2) yes N1 C5 . 1.348(4) ? N1 C1 . 1.353(4) ? C1 C2 . 1.369(5) ? C1 H1 . .9300 ? C2 C3 . 1.380(6) ? C2 H2 . .9300 ? C3 C4 . 1.361(6) ? C3 H3 . .9300 ? C4 C5 . 1.387(5) ? C4 H4 . .9300 ? C5 S1 . 1.761(3) yes S1 C6 . 1.763(3) yes C6 N2 . 1.351(4) ? C6 C7 . 1.389(4) ? C7 C8 . 1.365(5) ? C7 H7 . .9300 ? C8 C9 . 1.373(5) ? C8 H8 . .9300 ? C9 C10 . 1.375(4) ? C9 H9 . .9300 ? C10 N2 . 1.348(4) ? C10 H10 . .9300 ? N3 C11 . 1.127(4) yes C11 C12 . 1.457(4) yes C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? Ru2 N6 . 2.018(2) yes Ru2 N4 . 2.091(2) yes Ru2 N5 . 2.093(2) yes N4 C17 . 1.348(4) ? N4 C13 . 1.353(4) ? C13 C14 . 1.369(4) ? C13 H13 . .9300 ? C14 C15 . 1.363(5) ? C14 H14 . .9300 ? C15 C16 . 1.374(5) ? C15 H15 . .9300 ? C16 C17 . 1.385(5) ? C16 H16 . .9300 ? C17 S2 . 1.768(3) yes S2 C18 . 1.767(3) yes C18 N5 . 1.346(3) ? C18 C19 . 1.387(4) ? C19 C20 . 1.364(5) ? C19 H19 . .9300 ? C20 C21 . 1.376(5) ? C20 H20 . .9300 ? C21 C22 . 1.378(4) ? C21 H21 . .9300 ? C22 N5 . 1.347(4) ? C22 H22 . .9300 ? N6 C23 . 1.133(4) yes C23 C24 . 1.458(4) yes C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? B1 F1 . 1.285(5) ? B1 F4 . 1.329(5) ? B1 F3 . 1.362(5) ? B1 F2 . 1.410(5) ? B2 F8 . 1.245(13) ? B2 F5 . 1.253(14) ? B2 F6 . 1.296(10) ? B2 F7 . 1.307(14) ? B2 F7A . 1.317(13) ? B2 F6A . 1.360(12) ? B2 F5A . 1.380(14) ? B2 F8A . 1.472(13) ? O H0A . .872 ? O H0B . .843 ?