#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011636.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_2011636 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e561 _journal_page_last e561 _publ_section_title ; Chloro(1-{3-[2-(diphenylphosphanyl-\kP)ethyl]-\h^6^-benzyl}-3,5-dimethyl-1H- pyrazole-\kN^2^)ruthenium(II) trifluoromethanesulfonate ; loop_ _publ_author_name 'Therrien, Bruno' 'Ward, Thomas R.' _chemical_formula_moiety 'C26 H27 Cl N2 P Ru 1+, C F3 O3 S1 1-' _chemical_formula_sum 'C27 H27 Cl F3 N2 O3 P Ru S' _chemical_formula_iupac '[Ru Cl (C26 H27 N2 P1)] (C F3 O3 S1)' _chemical_formula_weight 684.06 _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 9.3674(3) _cell_length_b 11.0111(3) _cell_length_c 13.6724(4) _cell_angle_alpha 94.1980(10) _cell_angle_beta 92.1390(10) _cell_angle_gamma 98.9680(10) _cell_volume 1387.57(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.637 _diffrn_ambient_temperature 293(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 Ru .28061(5) .53426(4) .34516(3) .03414(14) Uani d . 1 . . Ru Cl .52847(15) .62669(15) .33011(11) .0512(4) Uani d . 1 . . Cl P .20802(15) .54235(13) .17773(9) .0348(3) Uani d . 1 . . P N1 .3021(5) .2854(4) .4089(3) .0427(11) Uani d . 1 . . N N2 .3510(5) .3600(4) .3362(3) .0390(10) Uani d . 1 . . N C1 .0675(6) .5895(6) .3587(4) .0432(14) Uani d . 1 . . C C2 .0639(6) .4695(6) .3903(4) .0422(13) Uani d . 1 . . C H2 -.0078 .4057 .3650 .065(5) Uiso calc R 1 . . H C3 .1702(6) .4466(6) .4609(4) .0413(13) Uani d . 1 . . C C4 .2707(7) .5478(6) .5084(4) .0494(15) Uani d . 1 . . C H4 .3343 .5349 .5590 .065(5) Uiso calc R 1 . . H C5 .2708(7) .6647(6) .4771(4) .0512(15) Uani d . 1 . . C H5 .3380 .7299 .5059 .065(5) Uiso calc R 1 . . H C6 .1721(7) .6878(6) .4029(4) .0503(15) Uani d . 1 . . C H6 .1752 .7671 .3830 .065(5) Uiso calc R 1 . . H C7 -.0270(6) .6074(6) .2709(4) .0494(15) Uani d . 1 . . C H7A -.0104 .6933 .2565 .072(6) Uiso calc R 1 . . H H7B -.1281 .5853 .2849 .072(6) Uiso calc R 1 . . H C8 .0092(6) .5254(6) .1818(4) .0432(13) Uani d . 1 . . C H8A -.0316 .5506 .1218 .072(6) Uiso calc R 1 . . H H8B -.0313 .4399 .1883 .072(6) Uiso calc R 1 . . H C9 .1901(6) .3161(6) .4731(4) .0475(14) Uani d . 1 . . C H9A .2184 .3072 .5409 .072(6) Uiso calc R 1 . . H H9B .1000 .2608 .4561 .072(6) Uiso calc R 1 . . H C10 .3640(7) .1833(6) .4080(5) .0509(15) Uani d . 1 . . C C11 .4561(7) .1902(6) .3326(5) .0536(16) Uani d . 1 . . C H11 .5147 .1326 .3139 .065(5) Uiso calc R 1 . . H C12 .4464(6) .2992(6) .2888(4) .0449(14) Uani d . 1 . . C C13 .3299(9) .0877(7) .4778(6) .079(2) Uani d . 1 . . C H13A .3689 .1195 .5422 .072(6) Uiso calc R 1 . . H H13B .3719 .0164 .4572 .072(6) Uiso calc R 1 . . H H13C .2269 .0651 .4794 .072(6) Uiso calc R 1 . . H C14 .5298(7) .3481(7) .2047(5) .0599(18) Uani d . 1 . . C H14A .5028 .4257 .1903 .072(6) Uiso calc R 1 . . H H14B .5085 .2904 .1479 .072(6) Uiso calc R 1 . . H H14C .6316 .3594 .2220 .072(6) Uiso calc R 1 . . H C21 .2569(6) .6906(5) .1248(4) .0404(13) Uani d . 1 . . C C22 .1913(7) .7093(6) .0346(5) .0574(17) Uani d . 1 . . C H22 .1235 .6470 .0026 .065(5) Uiso calc R 1 . . H C23 .2268(9) .8193(7) -.0066(5) .071(2) Uani d . 1 . . C H23 .1832 .8313 -.0666 .065(5) Uiso calc R 1 . . H C24 .3260(9) .9112(7) .0404(6) .072(2) Uani d . 1 . . C H24 .3509 .9852 .0120 .065(5) Uiso calc R 1 . . H C25 .3886(8) .8944(6) .1290(6) .0674(19) Uani d . 1 . . C H25 .4546 .9579 .1612 .065(5) Uiso calc R 1 . . H C26 .3552(7) .7841(6) .1716(5) .0514(15) Uani d . 1 . . C H26 .3991 .7734 .2318 .065(5) Uiso calc R 1 . . H C31 .2338(5) .4236(5) .0827(4) .0348(12) Uani d . 1 . . C C32 .1731(7) .3025(6) .0944(5) .0520(15) Uani d . 1 . . C H32 .1216 .2842 .1497 .065(5) Uiso calc R 1 . . H C33 .1883(7) .2094(6) .0250(6) .0649(19) Uani d . 1 . . C H33 .1449 .1290 .0327 .065(5) Uiso calc R 1 . . H C34 .2684(7) .2348(7) -.0571(5) .0623(19) Uani d . 1 . . C H34 .2794 .1717 -.1039 .065(5) Uiso calc R 1 . . H C35 .3304(7) .3537(7) -.0679(4) .0583(17) Uani d . 1 . . C H35 .3849 .3712 -.1221 .065(5) Uiso calc R 1 . . H C36 .3128(6) .4489(6) .0014(4) .0458(14) Uani d . 1 . . C H36 .3544 .5295 -.0072 .065(5) Uiso calc R 1 . . H S1 .14987(18) -.11042(15) .70187(13) .0549(4) Uani d . 1 . . S O1 .0983(8) -.2212(5) .7453(4) .100(2) Uani d . 1 . . O O2 .2804(6) -.0435(6) .7448(6) .119(3) Uani d . 1 . . O O3 .1357(8) -.1263(6) .5984(4) .109(2) Uani d . 1 . . O C .0245(10) -.0115(10) .7355(8) .098(3) Uani d . 1 . . C F1 .0470(12) .0912(7) .6964(7) .212(5) Uani d . 1 . . F F2 -.1127(7) -.0680(8) .7167(7) .187(4) Uani d . 1 . . F F3 .0272(7) .0162(7) .8308(5) .144(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 Ru .0325(2) .0433(3) .0263(2) .00672(18) .00182(16) -.00048(17) Cl .0369(8) .0670(10) .0472(8) -.0018(7) -.0034(6) .0127(7) P .0354(7) .0411(8) .0272(7) .0056(6) -.0012(5) .0007(6) N1 .041(3) .047(3) .040(3) .005(2) .002(2) .009(2) N2 .034(2) .050(3) .034(2) .008(2) .0016(19) .002(2) C1 .038(3) .054(4) .039(3) .015(3) .008(2) -.008(3) C2 .031(3) .060(4) .037(3) .010(3) .015(2) .000(3) C3 .038(3) .059(4) .028(3) .010(3) .013(2) .005(3) C4 .048(4) .075(4) .025(3) .014(3) .005(2) -.008(3) C5 .058(4) .056(4) .037(3) .010(3) .000(3) -.015(3) C6 .053(4) .055(4) .044(3) .017(3) -.001(3) -.008(3) C7 .041(3) .060(4) .049(3) .021(3) -.005(3) -.006(3) C8 .037(3) .057(4) .035(3) .010(3) -.006(2) -.003(3) C9 .045(3) .060(4) .039(3) .006(3) .010(3) .014(3) C10 .045(4) .048(4) .059(4) .006(3) -.008(3) .006(3) C11 .046(4) .052(4) .064(4) .021(3) -.009(3) -.008(3) C12 .040(3) .055(4) .040(3) .014(3) -.005(2) -.005(3) C13 .080(6) .058(5) .099(6) .011(4) -.007(5) .024(4) C14 .052(4) .086(5) .047(4) .026(4) .009(3) .000(3) C21 .040(3) .042(3) .040(3) .010(3) .000(2) .004(2) C22 .065(4) .059(4) .047(4) .009(3) -.017(3) .011(3) C23 .084(6) .078(5) .056(4) .023(4) -.003(4) .026(4) C24 .075(5) .065(5) .083(5) .017(4) .016(4) .035(4) C25 .063(5) .051(4) .084(5) -.003(3) -.001(4) .011(4) C26 .056(4) .047(4) .048(4) -.003(3) -.005(3) .011(3) C31 .030(3) .044(3) .030(3) .007(2) .001(2) -.004(2) C32 .049(4) .049(4) .056(4) .004(3) .019(3) .000(3) C33 .058(4) .042(4) .091(5) .002(3) .017(4) -.010(4) C34 .058(4) .064(5) .061(4) .011(3) .008(3) -.025(4) C35 .057(4) .079(5) .040(3) .013(4) .010(3) .000(3) C36 .043(3) .054(4) .040(3) .006(3) .002(3) .002(3) S1 .0535(10) .0494(9) .0612(10) .0063(8) .0099(8) .0009(8) O1 .144(6) .058(3) .094(4) -.002(4) .016(4) .013(3) O2 .048(3) .110(5) .186(7) .002(3) -.010(4) -.042(5) O3 .177(7) .085(4) .062(4) .004(4) .035(4) -.002(3) C .070(6) .100(7) .117(8) .022(5) -.036(5) -.034(6) F1 .337(13) .104(5) .231(9) .126(7) .025(8) .053(6) F2 .074(4) .222(8) .251(9) .046(5) -.057(5) -.095(7) F3 .104(4) .167(6) .145(6) .012(4) .023(4) -.087(5) 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 Ru N2 . 2.121(5) ? Ru C3 . 2.131(5) ? Ru C2 . 2.172(5) ? Ru C1 . 2.186(5) ? Ru C6 . 2.218(6) ? Ru C4 . 2.232(5) ? Ru C5 . 2.236(5) ? Ru P . 2.3755(13) ? Ru Cl . 2.4081(15) ? P C31 . 1.824(5) ? P C21 . 1.834(6) ? P C8 . 1.846(6) ? N1 C10 . 1.341(8) ? N1 N2 . 1.381(6) ? N1 C9 . 1.458(7) ? N2 C12 . 1.354(7) ? C1 C2 . 1.416(8) ? C1 C6 . 1.424(8) ? C1 C7 . 1.508(8) ? C2 C3 . 1.425(8) ? C3 C4 . 1.439(8) ? C3 C9 . 1.498(8) ? C4 C5 . 1.386(9) ? C5 C6 . 1.411(8) ? C7 C8 . 1.543(8) ? C10 C11 . 1.368(9) ? C10 C13 . 1.479(9) ? C11 C12 . 1.392(9) ? C12 C14 . 1.501(8) ? C21 C26 . 1.372(8) ? C21 C22 . 1.400(8) ? C22 C23 . 1.372(9) ? C23 C24 . 1.367(10) ? C24 C25 . 1.363(10) ? C25 C26 . 1.382(9) ? C31 C36 . 1.380(7) ? C31 C32 . 1.389(8) ? C32 C33 . 1.373(9) ? C33 C34 . 1.394(10) ? C34 C35 . 1.368(9) ? C35 C36 . 1.394(8) ? S1 O2 . 1.408(6) ? S1 O3 . 1.412(6) ? S1 O1 . 1.420(6) ? S1 C . 1.772(10) ? C F1 . 1.277(12) ? C F3 . 1.315(11) ? C F2 . 1.345(11) ? _cod_database_code 2011636