#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051259.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_7051259 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _publ_section_title ; Optically Active Transition Metal Complexes, Part 122. New Chiral Half-sandwich Ruthenium Complexes, in which the Arene Ligand is Tethered to a PN Ligand ; loop_ _publ_author_name 'H. Brunner' 'C. Valerio' 'M. Zabel' _chemical_formula_moiety 'C44 H40 N P2 Ru, F6 P' _chemical_formula_sum 'C44 H40 F6 N P3 Ru' _chemical_formula_weight 890.75 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 10.8328(12) _cell_length_b 24.560(2) _cell_length_c 17.0067(15) _cell_angle_alpha 90 _cell_angle_beta 101.074(12) _cell_angle_gamma 90 _cell_volume 4440.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _exptl_crystal_density_diffrn 1.332 _diffrn_ambient_temperature 297(2) _refine_diff_density_rms 0.099 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ru1 Ru Uani 0.70640(6) 0.29291(3) 0.65898(4) 1.000 0.0510(2) P1 P Uani 0.58833(17) 0.27031(9) 0.53679(12) 1.000 0.0539(7) P2 P Uani 0.86522(17) 0.34950(9) 0.63382(12) 1.000 0.0539(7) N1 N Uani 0.5525(5) 0.3476(3) 0.6473(4) 1.000 0.056(3) C1 C Uani 0.6010(7) 0.2306(3) 0.7044(4) 1.000 0.056(3) C2 C Uani 0.7125(6) 0.2076(4) 0.6863(4) 1.000 0.060(3) C3 C Uani 0.8183(7) 0.2303(3) 0.7347(5) 1.000 0.063(3) C4 C Uani 0.7747(8) 0.2684(3) 0.7860(5) 1.000 0.062(3) C5 C Uani 0.6428(8) 0.2675(3) 0.7671(5) 1.000 0.061(3) C6 C Uani 0.4633(7) 0.2231(3) 0.6554(5) 1.000 0.061(3) C7 C Uani 0.4439(7) 0.2664(4) 0.5846(5) 1.000 0.059(3) C8 C Uani 0.4390(7) 0.3241(4) 0.6159(5) 1.000 0.062(3) C9 C Uani 0.3260(7) 0.3525(4) 0.6153(5) 1.000 0.073(4) C10 C Uani 0.3284(9) 0.4028(4) 0.6468(6) 1.000 0.079(4) C11 C Uani 0.4412(8) 0.4262(4) 0.6794(6) 1.000 0.076(4) C12 C Uani 0.5511(8) 0.3983(4) 0.6779(5) 1.000 0.062(3) C13 C Uani 0.4450(8) 0.1653(4) 0.6241(5) 1.000 0.075(4) C14 C Uani 0.3702(8) 0.2343(4) 0.7100(5) 1.000 0.082(4) C15 C Uani 0.6026(6) 0.2077(4) 0.4835(4) 1.000 0.059(3) C16 C Uani 0.7173(8) 0.1819(4) 0.4903(5) 1.000 0.065(3) C17 C Uani 0.7280(9) 0.1347(4) 0.4487(6) 1.000 0.080(4) C18 C Uani 0.6225(11) 0.1113(4) 0.3992(6) 1.000 0.089(4) C19 C Uani 0.5074(9) 0.1366(4) 0.3926(5) 1.000 0.081(4) C20 C Uani 0.4978(8) 0.1836(4) 0.4329(5) 1.000 0.067(3) C21 C Uani 0.5509(7) 0.3173(3) 0.4543(4) 1.000 0.060(3) C22 C Uani 0.4370(9) 0.3449(4) 0.4288(5) 1.000 0.086(4) C23 C Uani 0.4222(13) 0.3829(5) 0.3696(7) 1.000 0.110(5) C24 C Uani 0.5196(17) 0.3960(5) 0.3335(6) 1.000 0.119(6) C25 C Uani 0.6320(12) 0.3699(5) 0.3550(6) 1.000 0.093(5) C26 C Uani 0.6481(9) 0.3310(4) 0.4142(5) 1.000 0.075(3) C27 C Uani 0.9568(6) 0.3246(3) 0.5598(4) 1.000 0.050(3) C28 C Uani 0.9826(7) 0.3564(4) 0.4978(5) 1.000 0.063(3) C29 C Uani 1.0380(8) 0.3336(4) 0.4394(5) 1.000 0.075(4) C30 C Uani 1.0727(8) 0.2801(4) 0.4430(5) 1.000 0.076(4) C31 C Uani 1.0523(8) 0.2488(4) 0.5047(6) 1.000 0.076(4) C32 C Uani 0.9912(7) 0.2705(4) 0.5621(5) 1.000 0.063(3) C33 C Uani 0.8382(7) 0.4200(3) 0.6021(5) 1.000 0.059(3) C34 C Uani 0.7242(8) 0.4351(4) 0.5506(5) 1.000 0.067(3) C35 C Uani 0.7072(10) 0.4880(4) 0.5223(6) 1.000 0.082(4) C36 C Uani 0.7993(11) 0.5262(4) 0.5440(7) 1.000 0.093(5) C37 C Uani 0.9100(11) 0.5126(4) 0.5942(6) 1.000 0.093(5) C38 C Uani 0.9260(8) 0.4606(4) 0.6209(5) 1.000 0.074(4) C39 C Uani 0.9822(7) 0.3574(3) 0.7266(5) 1.000 0.057(3) C40 C Uani 1.0930(7) 0.3277(4) 0.7434(5) 1.000 0.071(3) C41 C Uani 1.1718(8) 0.3315(4) 0.8160(6) 1.000 0.084(4) C42 C Uani 1.1453(9) 0.3658(5) 0.8728(6) 1.000 0.093(5) C43 C Uani 1.0385(9) 0.3964(5) 0.8584(6) 1.000 0.093(4) C44 C Uani 0.9548(8) 0.3922(4) 0.7852(6) 1.000 0.085(4) P3 P Uani 1.0522(4) 0.10214(19) 0.6687(3) 1.000 0.131(2) F1 F Uani 1.0236(12) 0.0459(4) 0.6467(10) 1.000 0.280(8) F2 F Uani 1.1318(18) 0.1076(7) 0.6149(12) 1.000 0.336(11) F3 F Uani 0.9390(10) 0.1268(6) 0.6278(8) 1.000 0.268(8) F4 F Uani 1.1680(17) 0.0864(8) 0.7219(13) 1.000 0.364(13) F5 F Uani 0.991(2) 0.0973(7) 0.7382(9) 1.000 0.324(12) F6 F Uani 1.0831(11) 0.1624(5) 0.6991(11) 1.000 0.286(8) H2 H Uiso 0.71470 0.18110 0.64750 1.000 0.0720 H3 H Uiso 0.90180 0.22210 0.73380 1.000 0.0760 H4 H Uiso 0.82420 0.29000 0.82470 1.000 0.0750 H5 H Uiso 0.59030 0.28830 0.79250 1.000 0.0740 H7A H Uiso 0.36850 0.25810 0.54450 1.000 0.0720 H9A H Uiso 0.24950 0.33650 0.59320 1.000 0.0880 H10A H Uiso 0.25370 0.42160 0.64640 1.000 0.0950 H11A H Uiso 0.44370 0.46060 0.70240 1.000 0.0910 H12A H Uiso 0.62730 0.41510 0.69880 1.000 0.0750 H13A H Uiso 0.50450 0.15770 0.59030 1.000 0.0900 H13B H Uiso 0.45780 0.14030 0.66830 1.000 0.0900 H13C H Uiso 0.36110 0.16120 0.59380 1.000 0.0900 H14A H Uiso 0.38420 0.20910 0.75390 1.000 0.0990 H14B H Uiso 0.38160 0.27080 0.73020 1.000 0.0990 H14C H Uiso 0.28600 0.23010 0.68020 1.000 0.0990 H16 H Uiso 0.78790 0.19650 0.52330 1.000 0.0780 H17A H Uiso 0.80620 0.11800 0.45330 1.000 0.0960 H18A H Uiso 0.63020 0.07930 0.37140 1.000 0.1060 H19A H Uiso 0.43640 0.12150 0.36060 1.000 0.0980 H20A H Uiso 0.41980 0.20060 0.42710 1.000 0.0810 H22A H Uiso 0.36930 0.33700 0.45320 1.000 0.1030 H23A H Uiso 0.34480 0.40000 0.35370 1.000 0.1310 H24A H Uiso 0.50960 0.42280 0.29420 1.000 0.1430 H25A H Uiso 0.69820 0.37840 0.32950 1.000 0.1110 H26A H Uiso 0.72520 0.31330 0.42790 1.000 0.0900 H28A H Uiso 0.96250 0.39320 0.49550 1.000 0.0760 H29A H Uiso 1.05200 0.35490 0.39690 1.000 0.0890 H30A H Uiso 1.11020 0.26520 0.40310 1.000 0.0910 H31A H Uiso 1.07920 0.21270 0.50860 1.000 0.0910 H32A H Uiso 0.97320 0.24830 0.60270 1.000 0.0760 H34A H Uiso 0.66080 0.40950 0.53580 1.000 0.0810 H35A H Uiso 0.63260 0.49750 0.48820 1.000 0.0980 H36A H Uiso 0.78680 0.56170 0.52480 1.000 0.1120 H37A H Uiso 0.97270 0.53850 0.60950 1.000 0.1120 H38A H Uiso 1.00180 0.45190 0.65430 1.000 0.0890 H40A H Uiso 1.11390 0.30480 0.70440 1.000 0.0850 H41A H Uiso 1.24440 0.31040 0.82650 1.000 0.1010 H42A H Uiso 1.20030 0.36850 0.92190 1.000 0.1110 H43A H Uiso 1.02120 0.42020 0.89750 1.000 0.1120 H44A H Uiso 0.88110 0.41260 0.77570 1.000 0.1020 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0430(3) 0.0675(4) 0.0417(3) 0.0021(4) 0.0060(2) 0.0002(4) P1 0.0431(10) 0.0717(15) 0.0460(12) 0.0026(10) 0.0064(9) -0.0025(9) P2 0.0447(11) 0.0666(15) 0.0498(12) 0.0000(11) 0.0074(9) 0.0012(10) N1 0.047(4) 0.075(5) 0.047(4) -0.001(4) 0.013(3) -0.004(3) C1 0.062(5) 0.069(5) 0.037(4) 0.007(4) 0.013(4) 0.002(4) C2 0.048(4) 0.088(6) 0.046(4) -0.014(5) 0.011(4) -0.005(5) C3 0.055(5) 0.080(6) 0.056(5) 0.010(5) 0.013(4) 0.002(4) C4 0.067(5) 0.073(6) 0.042(5) 0.004(4) -0.001(4) -0.004(4) C5 0.071(5) 0.070(6) 0.045(5) 0.009(4) 0.019(4) 0.004(4) C6 0.055(4) 0.075(6) 0.054(5) -0.003(4) 0.014(4) -0.010(4) C7 0.044(4) 0.076(6) 0.055(5) -0.002(5) 0.002(4) 0.002(4) C8 0.047(5) 0.087(7) 0.052(5) 0.018(5) 0.008(4) 0.004(4) C9 0.053(5) 0.100(8) 0.064(6) 0.011(6) 0.006(4) 0.010(5) C10 0.065(6) 0.089(8) 0.084(7) 0.003(6) 0.018(5) 0.019(5) C11 0.066(6) 0.081(7) 0.084(7) -0.002(5) 0.023(5) 0.017(5) C12 0.072(5) 0.065(6) 0.051(5) -0.006(4) 0.014(4) 0.000(4) C13 0.071(6) 0.090(7) 0.063(6) -0.003(5) 0.009(4) -0.012(5) C14 0.076(6) 0.105(7) 0.069(6) 0.018(5) 0.021(5) 0.000(5) C15 0.050(4) 0.086(6) 0.042(4) -0.008(5) 0.013(3) -0.007(5) C16 0.070(5) 0.084(6) 0.044(5) -0.007(4) 0.017(4) 0.004(5) C17 0.073(6) 0.097(8) 0.073(7) 0.002(6) 0.020(5) 0.020(5) C18 0.108(8) 0.095(8) 0.064(7) -0.004(6) 0.018(6) 0.005(7) C19 0.084(7) 0.089(7) 0.067(6) -0.014(6) 0.005(5) -0.013(6) C20 0.066(5) 0.080(7) 0.055(5) -0.005(5) 0.013(4) -0.003(5) C21 0.063(5) 0.071(6) 0.042(4) 0.003(4) 0.001(4) -0.005(4) C22 0.082(6) 0.119(9) 0.052(6) 0.008(6) 0.003(5) 0.026(6) C23 0.139(10) 0.122(10) 0.062(7) 0.022(7) 0.004(7) 0.050(8) C24 0.223(16) 0.080(8) 0.049(7) 0.014(6) 0.014(9) 0.020(10) C25 0.132(10) 0.100(9) 0.048(6) 0.000(6) 0.020(6) -0.021(7) C26 0.087(6) 0.089(7) 0.050(5) -0.007(5) 0.015(5) -0.008(5) C27 0.036(4) 0.056(5) 0.055(5) 0.004(4) 0.003(3) -0.003(4) C28 0.059(5) 0.076(6) 0.057(5) -0.001(5) 0.015(4) -0.002(4) C29 0.072(6) 0.083(7) 0.072(6) 0.007(5) 0.022(5) -0.009(5) C30 0.067(5) 0.101(8) 0.066(6) -0.016(6) 0.029(4) -0.007(5) C31 0.065(5) 0.081(7) 0.083(7) -0.008(6) 0.019(5) -0.001(5) C32 0.048(4) 0.077(6) 0.067(6) 0.007(5) 0.015(4) -0.004(4) C33 0.055(5) 0.064(6) 0.058(5) 0.000(4) 0.012(4) -0.006(4) C34 0.069(5) 0.072(7) 0.060(6) -0.007(5) 0.011(4) 0.002(5) C35 0.098(7) 0.067(7) 0.079(7) 0.013(6) 0.013(5) 0.026(6) C36 0.115(8) 0.059(7) 0.104(9) 0.005(6) 0.018(7) -0.006(6) C37 0.105(8) 0.077(8) 0.089(8) 0.000(6) -0.004(6) -0.017(6) C38 0.064(5) 0.069(7) 0.082(7) 0.008(5) -0.001(5) -0.006(5) C39 0.051(4) 0.069(6) 0.052(5) -0.005(4) 0.011(4) -0.010(4) C40 0.053(5) 0.105(7) 0.052(5) 0.007(5) 0.003(4) -0.004(5) C41 0.050(5) 0.125(9) 0.071(6) -0.012(6) -0.005(5) 0.005(5) C42 0.061(6) 0.142(10) 0.065(7) 0.004(7) -0.012(5) -0.018(6) C43 0.079(7) 0.129(9) 0.068(7) -0.028(6) 0.007(5) -0.013(6) C44 0.063(6) 0.110(8) 0.076(7) -0.015(6) -0.002(5) 0.002(5) P3 0.108(3) 0.132(4) 0.149(4) 0.037(3) 0.011(3) 0.011(2) F1 0.255(13) 0.123(8) 0.48(2) -0.111(10) 0.117(14) -0.057(8) F2 0.37(2) 0.325(19) 0.40(2) -0.029(16) 0.29(2) -0.043(16) F3 0.157(8) 0.356(17) 0.252(13) -0.004(12) -0.062(9) 0.109(10) F4 0.236(14) 0.44(3) 0.35(2) 0.04(2) -0.107(17) 0.116(17) F5 0.49(3) 0.314(18) 0.204(13) 0.057(12) 0.155(17) -0.050(17) F6 0.185(10) 0.183(11) 0.49(2) -0.022(13) 0.064(13) -0.012(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 P1 2.289(2) . . yes Ru1 P2 2.315(2) . . yes Ru1 N1 2.120(6) . . yes Ru1 C1 2.140(7) . . yes Ru1 C2 2.144(10) . . yes Ru1 C3 2.212(8) . . yes Ru1 C4 2.228(8) . . yes Ru1 C5 2.175(8) . . yes P1 C7 1.899(8) . . yes P1 C15 1.807(9) . . yes P1 C21 1.802(7) . . yes P2 C27 1.850(7) . . yes P2 C33 1.820(8) . . yes P2 C39 1.834(8) . . yes P3 F3 1.424(13) . . yes P3 F1 1.449(12) . . yes P3 F2 1.38(2) . . yes P3 F6 1.582(14) . . yes P3 F4 1.45(2) . . yes P3 F5 1.467(19) . . yes N1 C8 1.370(10) . . yes N1 C12 1.351(12) . . yes C1 C5 1.406(11) . . no C1 C2 1.420(11) . . no C1 C6 1.574(11) . . no C2 C3 1.393(11) . . no C3 C4 1.421(11) . . no C4 C5 1.403(12) . . no C6 C13 1.516(12) . . no C6 C14 1.521(12) . . no C6 C7 1.590(12) . . no C7 C8 1.518(14) . . no C8 C9 1.407(12) . . no C9 C10 1.345(14) . . no C10 C11 1.368(14) . . no C11 C12 1.378(13) . . no C15 C16 1.380(12) . . no C15 C20 1.416(11) . . no C16 C17 1.375(14) . . no C17 C18 1.406(15) . . no C18 C19 1.378(15) . . no C19 C20 1.357(13) . . no C21 C22 1.402(12) . . no C21 C26 1.401(12) . . no C22 C23 1.360(15) . . no C23 C24 1.36(2) . . no C24 C25 1.36(2) . . no C25 C26 1.375(14) . . no C27 C32 1.378(12) . . no C27 C28 1.383(11) . . no C28 C29 1.374(12) . . no C29 C30 1.365(14) . . no C30 C31 1.353(13) . . no C31 C32 1.387(13) . . no C33 C38 1.373(12) . . no C33 C34 1.419(12) . . no C34 C35 1.385(14) . . no C35 C36 1.368(15) . . no C36 C37 1.373(16) . . no C37 C38 1.355(14) . . no C39 C44 1.388(13) . . no C39 C40 1.387(11) . . no C40 C41 1.363(13) . . no C41 C42 1.353(15) . . no C42 C43 1.362(15) . . no C43 C44 1.396(14) . . no C2 H2 0.9304 . . no C3 H3 0.9297 . . no C4 H4 0.9309 . . no C5 H5 0.9303 . . no C7 H7A 0.9797 . . no C9 H9A 0.9289 . . no C10 H10A 0.9306 . . no C11 H11A 0.9292 . . no C12 H12A 0.9302 . . no C13 H13A 0.9608 . . no C13 H13B 0.9598 . . no C13 H13C 0.9601 . . no C14 H14C 0.9601 . . no C14 H14B 0.9595 . . no C14 H14A 0.9591 . . no C16 H16 0.9293 . . no C17 H17A 0.9309 . . no C18 H18A 0.9291 . . no C19 H19A 0.9298 . . no C20 H20A 0.9306 . . no C22 H22A 0.9298 . . no C23 H23A 0.9303 . . no C24 H24A 0.9294 . . no C25 H25A 0.9303 . . no C26 H26A 0.9306 . . no C28 H28A 0.9287 . . no C29 H29A 0.9280 . . no C30 H30A 0.9302 . . no C31 H31A 0.9317 . . no C32 H32A 0.9294 . . no C34 H34A 0.9295 . . no C35 H35A 0.9294 . . no C36 H36A 0.9317 . . no C37 H37A 0.9305 . . no C38 H38A 0.9292 . . no C40 H40A 0.9302 . . no C41 H41A 0.9301 . . no C42 H42A 0.9303 . . no C43 H43A 0.9310 . . no C44 H44A 0.9300 . . no