data_2006536 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1224 _journal_page_last 1226 _publ_section_title ; trans-[RuCl~2~(dmf)~4~]CF~3~SO~3~.CH~2~Cl~2~ ; loop_ _publ_author_name ' Levason, William ' 'Quirk, Jeffrey J.' ' Reid, Gillian' _chemical_formula_moiety '[C12 H28 Cl2 N4 O4 Ru] +, [C1 F3 S1 O3] -, C1 H2 Cl2' _chemical_formula_sum 'C14 H30 Cl4 F3 N4 O7 S Ru ' _chemical_formula_structural '[RuCl~2~(dmf)~4~]CF~3~SO~3~.CH~2~Cl~2~' _chemical_formula_weight 698.35 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 12.050(7) _cell_length_b 14.901(10) _cell_length_c 8.363(7) _cell_angle_alpha 103.60(6) _cell_angle_beta 99.13(6) _cell_angle_gamma 74.71(5) _cell_volume 1400(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0 _exptl_crystal_density_diffrn 1.656 _diffrn_ambient_temperature 150.0 _refine_ls_R_factor_obs .0448 _refine_ls_wR_factor_obs .0532 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Ru(1) .17921(4) .12641(3) .73942(6) .02110(10) Uij ? ? Cl(1) .19412(13) .02372(10) .47975(19) .0295(4) Uij ? ? Cl(2) .16410(12) .23268(10) .99417(18) .0271(4) Uij ? ? Cl(3) .96246(18) .43660(13) 1.3168(2) .0529(6) Uij ? ? Cl(4) .85430(16) .54043(12) 1.0580(2) .0467(5) Uij ? ? S(1) .61978(14) .30583(12) .1525(2) .0372(5) Uij ? ? F(1) .4695(4) .4232(3) .3442(5) .062(2) Uij ? ? F(2) .4621(3) .4602(3) .1108(5) .0480(10) Uij ? ? F(3) .3944(3) .3432(3) .1239(6) .0580(10) Uij ? ? O(1) .0040(3) .1712(3) .6809(5) .0260(10) Uij ? ? O(2) .1552(3) .0226(3) .8442(5) .0260(10) Uij ? ? O(3) .3537(3) .0852(3) .7987(5) .0270(10) Uij ? ? O(4) .2065(3) .2287(3) .6348(5) .0270(10) Uij ? ? O(5) .6995(4) .3625(4) .2333(7) .061(2) Uij ? ? O(6) .6150(5) .2802(4) -.0243(6) .068(2) Uij ? ? O(7) .6201(5) .2298(4) .2306(7) .059(2) Uij ? ? N(1) -.1536(4) .2924(3) .6565(6) .0270(10) Uij ? ? N(2) .0833(4) -.1028(3) .8431(6) .0230(10) Uij ? ? N(3) .5246(4) -.0230(4) .7818(6) .0300(10) Uij ? ? N(4) .3176(4) .3241(3) .6125(6) .0280(10) Uij ? ? C(1) -.0424(5) .2584(4) .6848(7) .026(2) Uij ? ? C(2) -.2035(6) .3925(5) .6557(10) .046(2) Uij ? ? C(3) -.2357(5) .2312(5) .6224(8) .036(2) Uij ? ? C(4) .1005(5) -.0393(4) .7707(8) .026(2) Uij ? ? C(5) .0288(6) -.1781(4) .7509(8) .034(2) Uij ? ? C(6) .1255(5) -.1053(4) 1.0155(8) .030(2) Uij ? ? C(7) .4118(5) -.0002(4) .7605(7) .028(2) Uij ? ? C(8) .5887(6) -.1215(5) .7325(9) .044(2) Uij ? ? C(9) .5918(6) .0478(5) .8463(9) .044(2) Uij ? ? C(10) .2908(5) .2670(4) .6894(7) .028(2) Uij ? ? C(11) .2502(6) .3489(5) .4633(9) .040(2) Uij ? ? C(12) .4112(6) .3712(5) .6815(9) .049(2) Uij ? ? C(13) .4795(6) .3873(5) .1847(8) .035(2) Uij ? ? C(14) .8986(6) .4277(4) 1.1117(8) .036(2) Uij ? ? H(1) .0080 .3024 .7083 .0276 Uiso ? ? H(2) -.1733 .4117 .5723 .0564 Uiso ? ? H(3) -.1852 .4312 .7601 .0564 Uiso ? ? H(4) -.2856 .4047 .6321 .0564 Uiso ? ? H(5) -.2191 .1822 .5250 .0428 Uiso ? ? H(6) -.3134 .2664 .6050 .0428 Uiso ? ? H(7) -.2301 .2000 .7128 .0428 Uiso ? ? H(8) .0696 -.0395 .6562 .0275 Uiso ? ? H(9) .0728 -.2155 .6613 .0419 Uiso ? ? H(10) .0231 -.2186 .8196 .0419 Uiso ? ? H(11) -.0474 -.1516 .7036 .0419 Uiso ? ? H(12) .0923 -.0470 1.0867 .0359 Uiso ? ? H(13) .1064 -.1562 1.0486 .0359 Uiso ? ? H(14) .2081 -.1143 1.0326 .0359 Uiso ? ? H(15) .3697 -.0498 .7145 .0299 Uiso ? ? H(16) .5675 -.1622 .7904 .0529 Uiso ? ? H(17) .5727 -.1447 .6163 .0529 Uiso ? ? H(18) .6703 -.1272 .7567 .0529 Uiso ? ? H(19) .6729 .0197 .8549 .0535 Uiso ? ? H(20) .5766 .0938 .7774 .0535 Uiso ? ? H(21) .5724 .0823 .9558 .0535 Uiso ? ? H(22) .3370 .2543 .7917 .0286 Uiso ? ? H(23) .4828 .3255 .6943 .0571 Uiso ? ? H(24) .4198 .4102 .6104 .0571 Uiso ? ? H(25) .3960 .4107 .7875 .0571 Uiso ? ? H(26) .2813 .3912 .4234 .0485 Uiso ? ? H(27) .2492 .2934 .3787 .0485 Uiso ? ? H(28) .1716 .3799 .4845 .0485 Uiso ? ? H(29) .9531 .3850 1.0375 .0433 Uiso ? ? H(30) .8331 .3993 1.0974 .0433 Uiso ? ? 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(1) .0207(2) .0154(2) .0281(3) -.00195(18) .00560(19) .0063(2) Cl(1) .0334(8) .0236(8) .0311(8) -.0053(6) .0087(6) .0023(6) Cl(2) .0312(8) .0202(7) .0290(8) -.0020(6) .0075(6) .0048(6) Cl(3) .0613(13) .0462(11) .0462(11) -.0144(9) -.0112(9) .0088(9) Cl(4) .0481(11) .0323(9) .0560(12) .0047(8) .0142(9) .0121(8) S(1) .0341(9) .0347(10) .0390(10) -.0002(7) .0014(8) .0106(8) F(1) .069(3) .076(3) .039(3) -.005(3) .027(2) .006(2) F(2) .052(3) .034(2) .059(3) .0029(19) .014(2) .019(2) F(3) .037(2) .070(3) .079(3) -.027(2) -.005(2) .027(3) O(1) .025(2) .021(2) .035(2) -.0029(17) .0029(18) .0109(19) O(2) .025(2) .017(2) .037(2) -.0049(17) .0028(18) .0087(18) O(3) .022(2) .022(2) .036(2) -.0014(17) .0063(18) .0069(19) O(4) .030(2) .020(2) .032(2) -.0056(18) .0081(19) .0068(18) O(5) .034(3) .065(4) .085(4) -.018(3) -.003(3) .020(3) O(6) .079(4) .061(4) .038(3) .027(3) .014(3) .003(3) O(7) .070(4) .042(3) .068(4) -.012(3) -.016(3) .031(3) N(1) .028(3) .022(3) .028(3) .002(2) .001(2) .007(2) N(2) .023(3) .017(2) .032(3) -.003(2) .009(2) .007(2) N(3) .020(3) .031(3) .035(3) .001(2) .006(2) .005(2) N(4) .034(3) .020(3) .033(3) -.009(2) .009(2) .007(2) C(1) .029(3) .024(3) .026(3) -.003(3) .005(3) .007(3) C(2) .045(4) .020(3) .063(5) .006(3) -.001(4) .008(3) C(3) .026(3) .038(4) .045(4) -.006(3) -.001(3) .012(3) C(4) .020(3) .025(3) .034(4) .002(2) .008(3) .010(3) C(5) .043(4) .024(3) .041(4) -.013(3) .005(3) .009(3) C(6) .031(3) .026(3) .034(4) .000(3) .011(3) .012(3) C(7) .029(3) .025(3) .031(3) -.006(3) .005(3) .007(3) C(8) .036(4) .035(4) .050(5) .008(3) .008(3) .006(3) C(9) .031(4) .051(5) .049(5) -.013(3) .005(3) .002(4) C(10) .035(4) .020(3) .028(3) -.003(3) .008(3) .004(3) C(11) .039(4) .038(4) .053(5) -.012(3) -.001(3) .026(4) C(12) .056(5) .058(5) .048(5) -.034(4) -.006(4) .024(4) C(13) .038(4) .038(4) .035(4) -.012(3) .005(3) .014(3) C(14) .039(4) .024(3) .044(4) -.007(3) .009(3) .003(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru(1) Cl(1) ? ? 2.3464(16) yes Ru(1) Cl(2) ? ? 2.3376(15) yes Ru(1) O(1) ? ? 2.055(4) yes Ru(1) O(2) ? ? 2.049(4) yes Ru(1) O(3) ? ? 2.043(4) yes Ru(1) O(4) ? ? 2.045(4) yes Cl(3) C(14) ? ? 1.755(7) no Cl(4) C(14) ? ? 1.764(6) no S(1) O(5) ? ? 1.430(5) no S(1) O(6) ? ? 1.433(5) no S(1) O(7) ? ? 1.433(5) no S(1) C(13) ? ? 1.820(7) no F(1) C(13) ? ? 1.327(7) no F(2) C(13) ? ? 1.326(7) no F(3) C(13) ? ? 1.333(7) no O(1) C(1) ? ? 1.266(7) yes O(2) C(4) ? ? 1.261(7) yes O(3) C(7) ? ? 1.273(7) yes O(4) C(10) ? ? 1.266(7) yes N(1) C(1) ? ? 1.306(7) yes N(1) C(2) ? ? 1.456(7) yes N(1) C(3) ? ? 1.468(8) yes N(2) C(4) ? ? 1.310(7) yes N(2) C(5) ? ? 1.450(7) yes N(2) C(6) ? ? 1.457(7) yes N(3) C(7) ? ? 1.305(7) yes N(3) C(8) ? ? 1.462(8) yes N(3) C(9) ? ? 1.451(8) yes N(4) C(10) ? ? 1.309(7) yes N(4) C(11) ? ? 1.446(8) yes N(4) C(12) ? ? 1.455(8) yes