#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012170.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_2012170 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 895 _journal_page_last 896 _publ_section_title ; (Nitro-\kN)[2-(phenyldiazenyl-\kN^2^)pyridine-\kN] (2,2',6',2''-terpyridine-\k^3^N)ruthenium(II) tetrafluoroborate ; _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _[local]_cod_cif_authors_sg_H-M 'P c' loop_ _publ_author_name 'Hansongnern, Kanidtha' 'Saeteaw, Uraiwan' 'Cheng, Jack' 'Liao, Fen-Ling' 'Lu, Tian-Huey' _chemical_formula_moiety 'C26 H20 N7 O2 Ru + , B F4 -' _chemical_formula_sum 'C26 H20 B F4 N7 O2 Ru' _chemical_formula_iupac '[Ru (C11 H9 N3) (C15 H11 N3) (N O2)] B F4' _chemical_formula_weight 650.37 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 9.2347(13) _cell_length_b 9.6814(13) _cell_length_c 14.588(2) _cell_angle_alpha 90 _cell_angle_beta 95.948(2) _cell_angle_gamma 90 _cell_volume 1297.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.665 _diffrn_ambient_temperature 296(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 .02115(3) .229855(18) .24439(2) .02981(7) Uani d . 1 . . Ru O1 .0425(3) -.0073(3) .3683(2) .0558(7) Uani d . 1 . . O O2 .2348(3) .1164(3) .38310(18) .0515(6) Uani d . 1 . . O N1 .0789(4) .4090(4) .3156(2) .0366(8) Uani d . 1 . . N N2 -.0605(4) .3840(4) .1593(2) .0329(7) Uani d . 1 . . N N3 -.1833(4) .1809(4) .2834(2) .0400(8) Uani d . 1 . . N N4 .2102(4) .2081(3) .1803(2) .0338(8) Uani d . 1 . . N N5 -.0254(3) .0611(3) .1702(2) .0339(7) Uani d . 1 . . N N6 .1103(4) .0950(3) .3446(2) .0371(7) Uani d . 1 . . N N7 -.0417(4) .5092(3) .1824(2) .0421(7) Uani d . 1 . . N C11 .0418(4) .5248(3) .2675(2) .0359(8) Uani d . 1 . . C C12 .1595(4) .4253(4) .3987(3) .0467(9) Uani d . 1 . . C H12 .1856 .3478 .4343 .056 Uiso calc R 1 . . H C13 .0834(5) .6575(4) .2971(3) .0536(9) Uani d . 1 . . C H13 .0553 .7347 .2616 .064 Uiso calc R 1 . . H C14 .2031(5) .5545(4) .4310(3) .0546(10) Uani d . 1 . . C H14 .2578 .5628 .4879 .065 Uiso calc R 1 . . H C15 .1665(5) .6706(4) .3798(3) .0582(10) Uani d . 1 . . C H15 .1978 .7572 .4012 .070 Uiso calc R 1 . . H C21 -.2709(4) .4573(4) .0545(3) .0456(8) Uani d . 1 . . C H21 -.2910 .5259 .0959 .055 Uiso calc R 1 . . H C22 -.1528(3) .3681(4) .0732(2) .0362(7) Uani d . 1 . . C C23 -.1210(5) .2697(4) .0107(3) .0485(9) Uani d . 1 . . C H23 -.0412 .2118 .0239 .058 Uiso calc R 1 . . H C24 -.2084(6) .2567(4) -.0727(3) .0613(12) Uani d . 1 . . C H24 -.1869 .1910 -.1158 .074 Uiso calc R 1 . . H C25 -.3581(4) .4392(5) -.0294(3) .0610(11) Uani d . 1 . . C H25 -.4391 .4954 -.0431 .073 Uiso calc R 1 . . H C26 -.3262(5) .3416(5) -.0905(3) .0646(12) Uani d . 1 . . C H26 -.3856 .3321 -.1457 .078 Uiso calc R 1 . . H C31 -.2396(4) .0627(3) .2438(2) .0418(7) Uani d . 1 . . C C32 -.2569(5) .2445(4) .3458(4) .0527(10) Uani d . 1 . . C H32 -.2195 .3258 .3726 .063 Uiso calc R 1 . . H C33 -.3858(5) .1938(7) .3717(4) .0668(14) Uani d . 1 . . C H33 -.4344 .2401 .4151 .080 Uiso calc R 1 . . H C34 -.3697(4) .0080(4) .2673(3) .0542(10) Uani d . 1 . . C H34 -.4077 -.0722 .2392 .065 Uiso calc R 1 . . H C35 -.4414(5) .0735(5) .3323(4) .0681(13) Uani d . 1 . . C H35 -.5275 .0368 .3498 .082 Uiso calc R 1 . . H C41 .2092(4) .0958(3) .1235(2) .0386(7) Uani d . 1 . . C C42 .3260(4) .2922(4) .1862(3) .0447(8) Uani d . 1 . . C H42 .3271 .3680 .2254 .054 Uiso calc R 1 . . H C43 .4422(5) .1595(6) .0794(3) .0584(11) Uani d . 1 . . C H43 .5201 .1441 .0451 .070 Uiso calc R 1 . . H C44 .3242(4) .0690(4) .0725(2) .0498(9) Uani d . 1 . . C H44 .3228 -.0080 .0343 .060 Uiso calc R 1 . . H C45 .4424(5) .2717(5) .1374(4) .0552(10) Uani d . 1 . . C H45 .5207 .3326 .1432 .066 Uiso calc R 1 . . H C51 .0779(4) .0094(4) .1209(2) .0383(7) Uani d . 1 . . C C52 -.1514(4) -.0052(3) .1787(2) .0392(7) Uani d . 1 . . C C53 -.1805(5) -.1288(4) .1307(3) .0519(9) Uani d . 1 . . C H53 -.2683 -.1746 .1341 .062 Uiso calc R 1 . . H C54 -.0794(5) -.1811(4) .0792(3) .0560(10) Uani d . 1 . . C H54 -.0991 -.2628 .0467 .067 Uiso calc R 1 . . H C55 .0535(5) -.1148(3) .0739(2) .0487(9) Uani d . 1 . . C H55 .1237 -.1525 .0400 .058 Uiso calc R 1 . . H B .4085(5) .6845(5) .1502(4) .0559(11) Uani d . 1 . . B F1 .3722(4) .7939(3) .2018(3) .0994(11) Uani d . 1 . . F F2 .2876(4) .6162(4) .1174(3) .1087(11) Uani d . 1 . . F F3 .4995(5) .5994(5) .1996(3) .1446(19) Uani d . 1 . . F F4 .4752(8) .7317(5) .0769(5) .163(3) Uani d . 1 . . F 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 .03495(11) .02717(10) .02741(10) .00108(19) .00373(7) .00075(18) O1 .074(2) .0389(14) .0526(17) -.0086(14) .0000(15) .0143(12) O2 .0419(14) .0626(16) .0490(14) .0085(11) -.0005(11) .0147(12) N1 .0424(18) .0343(18) .0329(17) .0026(13) .0037(13) -.0010(13) N2 .0358(17) .0314(15) .0313(16) .0016(12) .0026(12) .0001(12) N3 .0361(16) .0446(19) .0396(18) .0065(15) .0057(13) .0049(16) N4 .0380(17) .0335(16) .0304(16) .0021(12) .0056(13) .0034(12) N5 .0411(17) .0301(16) .0303(15) -.0011(12) .0028(12) .0001(12) N6 .0442(19) .0358(16) .0323(16) .0073(13) .0091(13) .0012(12) N7 .0466(17) .0362(16) .0411(17) .0016(13) -.0074(13) .0024(13) C11 .038(2) .0296(15) .039(2) .0024(13) -.0005(15) -.0019(12) C12 .061(2) .042(2) .0354(18) .0025(17) -.0034(16) -.0041(15) C13 .075(3) .0280(17) .055(2) .0021(15) -.0077(18) -.0014(14) C14 .071(3) .048(2) .042(2) .0011(18) -.0076(18) -.0087(15) C15 .081(3) .0380(18) .054(2) -.0033(18) -.003(2) -.0156(16) C21 .0392(17) .0463(18) .050(2) -.0028(14) -.0005(15) .0088(15) C22 .0367(17) .0385(17) .0325(16) -.0036(13) -.0011(13) .0087(13) C23 .056(2) .052(2) .0362(19) .0025(16) -.0034(16) .0025(15) C24 .080(3) .065(3) .036(2) -.006(2) -.007(2) -.0038(16) C25 .042(2) .072(3) .064(3) -.0025(18) -.0134(19) .025(2) C26 .067(3) .082(3) .041(2) -.019(2) -.013(2) .009(2) C31 .0361(16) .0449(18) .0434(18) -.0009(13) -.0010(14) .0092(14) C32 .050(2) .057(2) .053(3) .0132(17) .012(2) .0014(18) C33 .052(3) .084(4) .069(3) .021(3) .027(2) .012(3) C34 .0349(18) .062(2) .065(3) -.0020(15) .0000(17) .0179(19) C35 .039(2) .079(3) .088(3) .0040(19) .018(2) .026(3) C41 .0489(18) .0373(15) .0299(15) .0073(13) .0047(13) .0042(12) C42 .043(2) .0416(19) .049(2) -.0017(15) .0059(17) .0080(16) C43 .049(2) .076(3) .053(3) .008(2) .0181(19) .013(2) C44 .056(2) .057(2) .0378(18) .0131(17) .0102(16) -.0011(15) C45 .047(2) .061(3) .058(3) -.0053(19) .010(2) .015(2) C51 .052(2) .0335(16) .0296(16) .0063(15) .0029(14) .0022(12) C52 .0408(17) .0343(15) .0406(17) -.0060(12) -.0045(14) .0058(12) C53 .062(2) .0407(18) .050(2) -.0151(16) -.0067(18) .0009(15) C54 .088(3) .0387(17) .0396(19) -.0097(19) .0008(19) -.0065(15) C55 .076(3) .0370(17) .0333(17) .0046(16) .0066(16) -.0034(13) B .052(2) .051(2) .062(3) -.006(2) -.003(2) -.005(2) F1 .111(3) .0641(18) .123(3) -.0080(17) .011(2) -.0313(18) F2 .092(2) .107(3) .123(3) -.0235(19) -.010(2) -.035(2) F3 .161(4) .141(4) .115(3) .072(3) -.065(3) -.029(2) F4 .194(6) .152(4) .163(6) -.002(4) .112(5) .030(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 N5 . 1.982(3) y Ru1 N2 . 2.036(4) y Ru1 N1 . 2.063(4) y Ru1 N6 . 2.066(3) y Ru1 N4 . 2.074(4) y Ru1 N3 . 2.082(4) y O1 N6 . 1.239(4) ? O2 N6 . 1.244(4) ? N1 C11 . 1.348(5) ? N1 C12 . 1.364(5) ? N2 N7 . 1.265(5) ? N2 C22 . 1.451(5) ? N3 C32 . 1.341(6) ? N3 C31 . 1.361(5) ? N4 C42 . 1.340(5) ? N4 C41 . 1.367(5) ? N5 C52 . 1.346(5) ? N5 C51 . 1.350(5) ? N7 C11 . 1.400(5) ? C11 C13 . 1.396(5) ? C12 C14 . 1.382(5) ? C12 H12 . .9300 ? C13 C15 . 1.367(5) ? C13 H13 . .9300 ? C14 C15 . 1.372(6) ? C14 H14 . .9300 ? C15 H15 . .9300 ? C21 C22 . 1.395(5) ? C21 C25 . 1.404(5) ? C21 H21 . .9300 ? C22 C23 . 1.372(5) ? C23 C24 . 1.395(6) ? C23 H23 . .9300 ? C24 C26 . 1.367(7) ? C24 H24 . .9300 ? C25 C26 . 1.352(7) ? C25 H25 . .9300 ? C26 H26 . .9300 ? C31 C34 . 1.388(5) ? C31 C52 . 1.468(5) ? C32 C33 . 1.376(7) ? C32 H32 . .9300 ? C33 C35 . 1.374(8) ? C33 H33 . .9300 ? C34 C35 . 1.367(7) ? C34 H34 . .9300 ? C35 H35 . .9300 ? C41 C44 . 1.382(5) ? C41 C51 . 1.471(5) ? C42 C45 . 1.364(6) ? C42 H42 . .9300 ? C43 C45 . 1.377(7) ? C43 C44 . 1.393(6) ? C43 H43 . .9300 ? C44 H44 . .9300 ? C45 H45 . .9300 ? C51 C55 . 1.390(5) ? C52 C53 . 1.398(5) ? C53 C54 . 1.356(6) ? C53 H53 . .9300 ? C54 C55 . 1.394(6) ? C54 H54 . .9300 ? C55 H55 . .9300 ? B F3 . 1.334(6) y B F2 . 1.342(5) y B F1 . 1.362(6) y B F4 . 1.367(8) y _cod_database_code 2012170