#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200152.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_2200152 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m162 _journal_page_last m163 _publ_section_title ; (Benzylamine-N)(\h^5^-cyclopentadienyl)bis(triphenylphosphine-P)ruthenium(II) tetrafluoroborate ; loop_ _publ_author_name 'Cabeza, Javier A.' "del R\'io, Ignacio" 'Navarro, M. Elena' "Garc\'ia-Granda, Santiago" _chemical_formula_moiety 'C48 H44 N1 P2 Ru1 1+, B1 F4 1-' _chemical_formula_sum 'C48 H44 B F4 N P2 Ru' _chemical_formula_iupac '[Ru (C5 H5) (C7 H9 N1) (C18 H15 P)2] B1 F4' _chemical_formula_weight 884.66 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 13.4255(3) _cell_length_b 21.1335(6) _cell_length_c 28.6552(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8130.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.445 _diffrn_ambient_temperature 200(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 C1 .2292(4) .2018(3) .01116(18) .0382(16) Uani d . 1 . . C H1 .2570 .1634 .0021 .046 Uiso calc R 1 . . H C2 .1254(4) .2147(3) .02001(18) .0365(15) Uani d . 1 . . C H2 .0735 .1859 .0170 .044 Uiso calc R 1 . . H C3 .1160(4) .2779(3) .03387(19) .0379(16) Uani d . 1 . . C H3 .0568 .2978 .0420 .046 Uiso calc R 1 . . H C4 .2113(4) .3064(3) .03359(19) .0412(16) Uani d . 1 . . C H4 .2258 .3481 .0414 .049 Uiso calc R 1 . . H C5 .2806(4) .2597(3) .01917(18) .0375(15) Uani d . 1 . . C H5 .3487 .2659 .0155 .045 Uiso calc R 1 . . H C6 .1960(5) .3456(3) .1543(2) .0431(17) Uani d . 1 . . C C101 .1579(4) .3765(3) .1983(2) .0419(16) Uani d . 1 . . C C102 .0915(4) .4260(3) .1969(2) .0516(19) Uani d . 1 . . C H102 .0681 .4403 .1683 .062 Uiso calc R 1 . . H C103 .0592(5) .4548(4) .2372(3) .073(2) Uani d . 1 . . C H103 .0148 .4885 .2357 .087 Uiso calc R 1 . . H C104 .0935(6) .4331(4) .2805(3) .069(2) Uani d . 1 . . C H104 .0714 .4519 .3080 .083 Uiso calc R 1 . . H C105 .1589(5) .3847(4) .2819(2) .060(2) Uani d . 1 . . C H105 .1824 .3705 .3106 .071 Uiso calc R 1 . . H C106 .1911(5) .3561(3) .2417(2) .0528(18) Uani d . 1 . . C H106 .2359 .3226 .2435 .063 Uiso calc R 1 . . H C201 .1490(4) .1016(3) .16953(19) .0350(15) Uani d . 1 . . C C202 .1086(4) .1404(3) .2043(2) .0444(17) Uani d . 1 . . C H202 .0776 .1781 .1961 .053 Uiso calc R 1 . . H C203 .1141(4) .1230(3) .2508(2) .0494(18) Uani d . 1 . . C H203 .0879 .1495 .2736 .059 Uiso calc R 1 . . H C204 .1583(5) .0665(4) .2636(2) .054(2) Uani d . 1 . . C H204 .1632 .0554 .2949 .065 Uiso calc R 1 . . H C205 .1951(5) .0270(3) .2295(2) .056(2) Uani d . 1 . . C H205 .2240 -.0115 .2377 .068 Uiso calc R 1 . . H C206 .1890(4) .0443(3) .1832(2) .0460(17) Uani d . 1 . . C H206 .2125 .0166 .1605 .055 Uiso calc R 1 . . H C301 .1740(4) .0677(3) .0715(2) .0306(14) Uani d . 1 . . C C302 .2648(4) .0382(3) .0759(2) .0410(16) Uani d . 1 . . C H302 .3076 .0502 .0998 .049 Uiso calc R 1 . . H C303 .2938(4) -.0095(3) .0451(2) .0398(16) Uani d . 1 . . C H303 .3540 -.0304 .0494 .048 Uiso calc R 1 . . H C304 .2324(4) -.0256(3) .0080(2) .0389(16) Uani d . 1 . . C H304 .2520 -.0566 -.0131 .047 Uiso calc R 1 . . H C305 .1436(4) .0043(3) .0027(2) .0380(15) Uani d . 1 . . C H305 .1027 -.0061 -.0223 .046 Uiso calc R 1 . . H C306 .1128(4) .0506(3) .0346(2) .0349(15) Uani d . 1 . . C H306 .0511 .0699 .0310 .042 Uiso calc R 1 . . H C401 .0016(4) .1296(3) .10744(19) .0308(14) Uani d . 1 . . C C402 -.0487(4) .0738(3) .1190(2) .0387(16) Uani d . 1 . . C H402 -.0119 .0382 .1271 .046 Uiso calc R 1 . . H C403 -.1502(4) .0698(3) .1187(2) .0432(17) Uani d . 1 . . C H403 -.1816 .0321 .1267 .052 Uiso calc R 1 . . H C404 -.2064(4) .1224(3) .1063(2) .0412(16) Uani d . 1 . . C H404 -.2756 .1199 .1058 .049 Uiso calc R 1 . . H C405 -.1599(4) .1779(3) .0950(2) .0433(17) Uani d . 1 . . C H405 -.1974 .2132 .0869 .052 Uiso calc R 1 . . H C406 -.0562(4) .1815(3) .09562(18) .0353(15) Uani d . 1 . . C H406 -.0252 .2195 .0880 .042 Uiso calc R 1 . . H C501 .3856(4) .2273(3) .18252(19) .0330(14) Uani d . 1 . . C C502 .3480(4) .1803(3) .2120(2) .0439(17) Uani d . 1 . . C H502 .3184 .1445 .1991 .053 Uiso calc R 1 . . H C503 .3542(4) .1861(3) .2597(2) .0482(18) Uani d . 1 . . C H503 .3300 .1540 .2788 .058 Uiso calc R 1 . . H C504 .3958(4) .2388(3) .2792(2) .0477(18) Uani d . 1 . . C H504 .3981 .2429 .3115 .057 Uiso calc R 1 . . H C505 .4337(4) .2850(3) .2516(2) .0464(17) Uani d . 1 . . C H505 .4625 .3208 .2649 .056 Uiso calc R 1 . . H C506 .4291(4) .2787(3) .2038(2) .0407(16) Uani d . 1 . . C H506 .4565 .3103 .1852 .049 Uiso calc R 1 . . H C601 .4622(4) .2808(3) .10145(18) .0307(14) Uani d . 1 . . C C602 .5645(4) .2695(3) .10628(19) .0385(15) Uani d . 1 . . C H602 .5868 .2293 .1144 .046 Uiso calc R 1 . . H C603 .6329(5) .3177(3) .0990(2) .0441(17) Uani d . 1 . . C H603 .7006 .3095 .1022 .053 Uiso calc R 1 . . H C604 .6011(5) .3779(3) .08687(19) .0448(17) Uani d . 1 . . C H604 .6470 .4103 .0825 .054 Uiso calc R 1 . . H C605 .5017(5) .3891(3) .0814(2) .0441(17) Uani d . 1 . . C H605 .4801 .4291 .0725 .053 Uiso calc R 1 . . H C606 .4327(4) .3416(3) .08905(19) .0388(15) Uani d . 1 . . C H606 .3652 .3505 .0858 .047 Uiso calc R 1 . . H C701 .4420(4) .1484(3) .1025(2) .0319(15) Uani d . 1 . . C C702 .4809(4) .1053(3) .1335(2) .0347(15) Uani d . 1 . . C H702 .4728 .1111 .1655 .042 Uiso calc R 1 . . H C703 .5327(4) .0528(3) .1167(2) .0420(16) Uani d . 1 . . C H703 .5577 .0231 .1375 .050 Uiso calc R 1 . . H C704 .5470(4) .0447(3) .0697(2) .0416(16) Uani d . 1 . . C H704 .5816 .0095 .0589 .050 Uiso calc R 1 . . H C705 .5103(4) .0888(3) .0384(2) .0412(16) Uani d . 1 . . C H705 .5209 .0839 .0065 .049 Uiso calc R 1 . . H C706 .4580(4) .1398(3) .0550(2) .0388(16) Uani d . 1 . . C H706 .4327 .1693 .0340 .047 Uiso calc R 1 . . H B1 -.0797(6) .1300(4) .5999(3) .046(2) Uani d . 1 . . B F1 -.0521(3) .17286(18) .63475(13) .0697(11) Uani d . 1 . . F F2 -.1162(2) .1655(2) .56299(13) .0726(12) Uani d . 1 . . F F3 -.1481(3) .08874(19) .61643(15) .0820(13) Uani d . 1 . . F F4 .0061(2) .09946(16) .58534(12) .0528(10) Uani d . 1 . . F N1 .1617(4) .2799(3) .14729(19) .0349(13) Uani d . 1 . . N P1 .13861(10) .13308(7) .11007(5) .0309(4) Uani d . 1 . . P P2 .37115(11) .22016(7) .11873(5) .0309(4) Uani d . 1 . . P Ru1 .21194(3) .22838(2) .085300(14) .02903(16) Uani d . 1 . . Ru H6A .276(4) .341(3) .1557(18) .052(18) Uiso d . 1 . . H H6B .173(3) .372(2) .1289(16) .020(14) Uiso d . 1 . . H H99A .099(3) .279(2) .1487(15) .006(14) Uiso d . 1 . . H H99B .179(6) .255(4) .176(3) .14(4) 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 C1 .052(4) .041(4) .022(3) .006(3) .001(3) -.002(3) C2 .036(4) .046(4) .028(4) .002(3) -.008(3) -.002(3) C3 .035(4) .044(4) .035(4) .007(3) -.007(3) .004(3) C4 .057(4) .033(4) .034(4) -.001(4) -.004(3) .006(3) C5 .039(4) .045(4) .029(4) -.003(3) .002(3) .008(3) C6 .054(5) .036(4) .039(4) .005(4) -.002(4) -.003(3) C101 .039(4) .046(4) .041(4) .002(3) -.001(3) -.015(3) C102 .043(4) .058(5) .053(5) .010(4) -.006(4) -.009(4) C103 .056(5) .066(6) .097(7) .019(4) .012(5) -.027(5) C104 .076(6) .070(6) .062(6) -.012(5) .030(5) -.032(5) C105 .071(5) .069(6) .039(5) -.007(5) .006(4) .002(4) C106 .061(5) .050(5) .048(5) .007(4) .001(4) -.008(4) C201 .032(4) .042(4) .031(4) -.002(3) .001(3) -.003(3) C202 .041(4) .044(4) .048(4) .000(3) .010(3) .010(4) C203 .044(4) .070(5) .034(4) -.010(4) .014(3) -.006(4) C204 .049(4) .079(6) .035(4) -.006(4) .002(4) .019(4) C205 .063(5) .057(5) .049(5) .012(4) -.004(4) .018(4) C206 .054(4) .040(4) .044(4) .001(3) .001(4) .003(3) C301 .029(3) .029(4) .034(4) -.004(3) .001(3) -.003(3) C302 .039(4) .035(4) .049(4) .000(3) -.004(3) -.007(3) C303 .033(3) .031(4) .055(4) .003(3) .002(3) .000(3) C304 .042(4) .034(4) .040(4) .007(3) .008(3) -.005(3) C305 .040(4) .035(4) .039(4) -.006(3) -.005(3) -.007(3) C306 .034(4) .034(4) .036(4) .002(3) -.002(3) .004(3) C401 .021(3) .036(4) .036(4) -.002(3) .000(3) -.003(3) C402 .030(4) .037(4) .049(4) .004(3) .003(3) .001(3) C403 .038(4) .045(4) .047(4) -.012(3) .010(3) .000(3) C404 .028(3) .048(5) .048(4) -.005(3) -.002(3) -.004(3) C405 .037(4) .047(4) .045(4) .013(3) -.002(3) -.004(3) C406 .027(3) .039(4) .040(4) -.002(3) .004(3) -.009(3) C501 .030(3) .038(4) .031(4) -.001(3) .003(3) .002(3) C502 .034(4) .059(5) .038(4) -.009(3) -.004(3) -.002(4) C503 .042(4) .069(5) .033(4) -.010(4) -.004(3) .013(4) C504 .035(4) .070(5) .038(4) .003(4) -.004(3) -.009(4) C505 .044(4) .059(5) .036(4) -.003(3) -.006(3) -.007(4) C506 .045(4) .038(4) .039(4) -.007(3) .000(3) -.004(3) C601 .033(4) .035(4) .024(3) -.004(3) .004(3) .001(3) C602 .036(4) .037(4) .042(4) .000(3) .006(3) -.005(3) C603 .035(4) .046(5) .051(4) -.004(3) .002(3) .000(3) C604 .054(4) .045(5) .035(4) -.018(4) .002(3) -.006(3) C605 .050(4) .038(4) .044(4) -.007(3) .000(3) .009(3) C606 .034(3) .041(4) .041(4) -.003(3) -.001(3) .000(3) C701 .021(3) .038(4) .036(4) -.003(3) .001(3) -.004(3) C702 .034(4) .030(4) .040(4) -.005(3) -.008(3) -.004(3) C703 .035(4) .040(4) .050(5) -.008(3) -.013(3) .007(3) C704 .033(4) .027(4) .065(5) -.005(3) .007(4) -.005(3) C705 .039(4) .042(4) .042(4) .002(3) .011(3) -.001(3) C706 .038(4) .034(4) .044(4) .009(3) .004(3) .006(3) B1 .047(5) .041(5) .050(5) .002(4) -.005(4) -.003(4) F1 .079(3) .066(3) .064(3) .007(2) -.001(2) -.018(2) F2 .058(2) .093(3) .067(3) .014(2) -.018(2) .011(2) F3 .055(3) .060(3) .131(4) -.010(2) .028(3) .003(3) F4 .042(2) .052(2) .064(3) .0091(18) .0008(19) -.005(2) N1 .027(3) .037(4) .041(4) .001(3) .002(3) .003(3) P1 .0286(8) .0286(9) .0355(9) .0002(7) -.0001(7) .0006(7) P2 .0292(9) .0321(9) .0314(9) -.0007(7) .0018(7) .0004(7) Ru1 .0292(3) .0285(3) .0294(3) .0006(2) -.0001(2) .0000(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 C1 C5 . 1.422(7) ? C1 C2 . 1.442(7) ? C1 Ru1 . 2.210(5) ? C1 H1 . .9300 ? C2 C3 . 1.398(8) ? C2 Ru1 . 2.221(5) ? C2 H2 . .9300 ? C3 C4 . 1.414(7) ? C3 Ru1 . 2.219(5) ? C3 H3 . .9300 ? C4 C5 . 1.418(7) ? C4 Ru1 . 2.217(6) ? C4 H4 . .9300 ? C5 Ru1 . 2.208(5) ? C5 H5 . .9300 ? C6 N1 . 1.477(8) ? C6 C101 . 1.511(8) ? C6 H6A . 1.08(5) ? C6 H6B . .96(4) ? C101 C102 . 1.375(8) ? C101 C106 . 1.390(8) ? C102 C103 . 1.374(9) ? C102 H102 . .9300 ? C103 C104 . 1.400(10) ? C103 H103 . .9300 ? C104 C105 . 1.349(9) ? C104 H104 . .9300 ? C105 C106 . 1.371(8) ? C105 H105 . .9300 ? C106 H106 . .9300 ? C201 C206 . 1.381(8) ? C201 C202 . 1.399(7) ? C201 P1 . 1.834(6) ? C202 C203 . 1.385(8) ? C202 H202 . .9300 ? C203 C204 . 1.381(8) ? C203 H203 . .9300 ? C204 C205 . 1.378(8) ? C204 H204 . .9300 ? C205 C206 . 1.378(8) ? C205 H205 . .9300 ? C206 H206 . .9300 ? C301 C302 . 1.374(7) ? C301 C306 . 1.388(7) ? C301 P1 . 1.831(6) ? C302 C303 . 1.395(7) ? C302 H302 . .9300 ? C303 C304 . 1.387(7) ? C303 H303 . .9300 ? C304 C305 . 1.357(7) ? C304 H304 . .9300 ? C305 C306 . 1.401(7) ? C305 H305 . .9300 ? C306 H306 . .9300 ? C401 C406 . 1.386(7) ? C401 C402 . 1.399(7) ? C401 P1 . 1.843(5) ? C402 C403 . 1.365(7) ? C402 H402 . .9300 ? C403 C404 . 1.389(8) ? C403 H403 . .9300 ? C404 C405 . 1.368(8) ? C404 H404 . .9300 ? C405 C406 . 1.395(7) ? C405 H405 . .9300 ? C406 H406 . .9300 ? C501 C506 . 1.376(7) ? C501 C502 . 1.397(8) ? C501 P2 . 1.844(6) ? C502 C503 . 1.377(7) ? C502 H502 . .9300 ? C503 C504 . 1.365(8) ? C503 H503 . .9300 ? C504 C505 . 1.357(8) ? C504 H504 . .9300 ? C505 C506 . 1.379(7) ? C505 H505 . .9300 ? C506 H506 . .9300 ? C601 C606 . 1.389(7) ? C601 C602 . 1.402(7) ? C601 P2 . 1.840(6) ? C602 C603 . 1.387(7) ? C602 H602 . .9300 ? C603 C604 . 1.386(8) ? C603 H603 . .9300 ? C604 C605 . 1.364(7) ? C604 H604 . .9300 ? C605 C606 . 1.384(7) ? C605 H605 . .9300 ? C606 H606 . .9300 ? C701 C702 . 1.378(7) ? C701 C706 . 1.390(7) ? C701 P2 . 1.849(6) ? C702 C703 . 1.394(7) ? C702 H702 . .9300 ? C703 C704 . 1.370(8) ? C703 H703 . .9300 ? C704 C705 . 1.385(8) ? C704 H704 . .9300 ? C705 C706 . 1.371(7) ? C705 H705 . .9300 ? C706 H706 . .9300 ? B1 F3 . 1.351(8) ? B1 F4 . 1.384(8) ? B1 F2 . 1.387(8) ? B1 F1 . 1.398(8) ? N1 Ru1 . 2.190(5) ? N1 H99A . .84(4) ? N1 H99B . 1.00(8) ? P1 Ru1 . 2.3514(15) ? P2 Ru1 . 2.3487(15) ? _cod_database_code 2200152