#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005285.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_2005285 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1973 _journal_page_last 1976 _publ_section_title ; anti,mer-[Bis(2-diphenylphosphinoethyl)(n-propyl)amine-N,P,P'] (phenylethynyl)[(Z)-1-p-tolyl-4-phenyl-\h^3^-but-1-en-3-ynyl]ruthenium(II) Chloroform Solvate ; _chemical_formula_iupac '[Ru (C8 H5)(C17 H13)(C31 H35 N P2)] , C H Cl3' _chemical_formula_sum 'C57 H54 Cl3 N1 P2 Ru1' _chemical_formula_weight 1022.37 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 12.987(2) _cell_length_b 24.929(2) _cell_length_c 15.472(2) _cell_angle_alpha 90 _cell_angle_beta 92.00(2) _cell_angle_gamma 90 _cell_volume 5006(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.355 _cell_measurement_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 Ru(1) .3016(1) .1269(1) .5774(1) .031(1) P(1) .4747(1) .1246(1) .5454(1) .035(1) P(2) .1265(2) .1126(1) .5831(1) .036(1) N(1) .2858(4) .0824(2) .4498(4) .035(1) C(1) .4791(6) .0806(3) .4498(5) .047(2) C(2) .3801(6) .0482(3) .4411(5) .043(2) C(3) .0992(6) .0775(3) .4804(5) .044(2) C(4) .1943(6) .0469(3) .4518(5) .044(2) C(5) .2762(6) .1205(3) .3749(5) .041(2) C(6) .2727(8) .0979(4) .2858(5) .063(3) C(7) .254(1) .1402(5) .2200(8) .101(4) C(8) .3154(5) .0534(3) .6281(5) .035(2) C(9) .3182(6) .0078(3) .6550(5) .041(2) C(10) .3168(5) .1784(3) .6804(5) .037(2) C(11) .3334(6) .1904(3) .7649(5) .043(2) C(12) .2987(6) .2130(3) .6101(5) .039(2) C(13) .2790(6) .2192(3) .5317(5) .043(2) C(14) .3995(9) .0447(5) 1.0525(7) .089(3) C(2,1) .5483(4) .2263(2) .5784(3) .053(2) C(3,1) .5935(5) .2754(2) .5606(3) .064(3) C(4,1) .6291(5) .2857(2) .4786(4) .067(3) C(5,1) .6196(5) .2469(2) .4143(3) .073(3) C(6,1) .5745(4) .1977(2) .4321(3) .053(2) C(1,1) .5388(4) .1874(2) .5141(3) .040(2) C(2,2) .5433(3) .0841(2) .7052(3) .048(2) C(3,2) .6167(4) .0659(2) .7658(3) .060(2) C(4,2) .7192(4) .0618(2) .7439(3) .060(2) C(5,2) .7484(3) .0757(2) .6613(3) .053(2) C(6,2) .6750(4) .0939(2) .6007(3) .047(2) C(1,2) .5725(3) .0981(2) .6226(3) .038(2) C(2,3) .0458(3) .2097(2) .6368(3) .049(2) C(3,3) -.0300(4) .2487(2) .6443(3) .061(2) C(4,3) -0.1230(4) .2437(2) .5979(4) .061(2) C(5,3) -0.1404(3) .1997(2) .5440(4) .062(2) C(6,3) -.0646(4) .1608(2) .5366(3) .052(2) C(1,3) .0285(3) .1658(2) .5830(3) .039(2) C(2,4) .0566(5) .0156(2) .6539(3) .057(2) C(3,4) .0184(5) -.0157(2) .7198(4) .071(3) C(4,4) -.0015(5) .0073(3) .7993(3) .076(3) C(5,4) .0166(5) .0616(3) .8129(3) .089(3) C(6,4) .0548(5) .0930(2) .7469(4) .067(3) C(1,4) .0748(4) .0699(2) .6674(3) .041(2) C(2,5) .2453(4) -.0835(2) .6615(3) .062(2) C(3,5) .2433(5) -0.1345(2) .6979(4) .080(3) C(4,5) .3142(5) -0.1482(2) .7636(4) .080(3) C(5,5) .3870(5) -0.1109(2) .7929(4) .077(3) C(6,5) .3890(4) -.0600(2) .7565(4) .057(2) C(1,5) .3181(4) -.0463(2) .6908(3) .043(2) C(2,6) .3194(4) .0989(2) .8305(3) .054(2) C(3,6) .3364(5) .0643(2) .9000(4) .063(3) C(4,6) .3819(5) .0833(2) .9766(3) .060(2) C(5,6) .4103(4) .1369(2) .9838(3) .060(2) C(6,6) .3933(4) .1715(2) .9143(3) .055(2) C(1,6) .3478(4) .1525(2) .8376(3) .039(2) C(2,7) .3361(3) .2696(2) .4060(3) .050(2) C(3,7) .3157(4) .2947(2) .3270(3) .062(2) C(4,7) .2153(4) .2972(2) .2931(3) .061(2) C(5,7) .1353(3) .2747(3) .3382(3) .066(3) C(6,7) .1557(3) .2496(2) .4172(3) .054(2) C(1,7) .2561(4) .2471(2) .4511(3) .041(2) C(1S) .809(1) .0807(6) .0547(9) .107(4) Cl(1) .8585(4) .0256(2) .0004(3) .143(2) Cl(2) .9030(4) .1286(2) .0741(4) .172(2) Cl(3) .7059(3) .1083(2) -.0055(3) .124(1) H(1A) .4873(6) .1021(3) .3983(5) .050(7) H(1B) .5376(6) .0565(3) .4558(5) .050(7) H(2A) .3770(6) .0307(3) .3851(5) .050(7) H(2B) .3808(6) .0206(3) .4852(5) .050(7) H(3A) .0427(6) .0527(3) .4872(5) .050(7) H(3B) .0786(6) .1034(3) .4362(5) .050(7) H(4A) .2083(6) .0174(3) .4915(5) .050(7) H(4B) .1806(6) .0319(3) .3947(5) .050(7) H(5A) .2141(6) .1414(3) .3816(5) .050(7) H(5B) .3339(6) .1452(3) .3793(5) .050(7) H(6A) .3376(8) .0802(4) .2750(5) .050(7) H(6B) .2184(8) .0712(4) .2808(5) .050(7) H(7A) .251(6) .1244(7) .1634(9) .13(2) H(7B) .308(3) .166(2) .224(4) .13(2) H(7C) .189(3) .158(2) .230(3) .13(2) H(11) .3360(6) .2267(3) .7789(5) .050(7) H(14A) .471(1) .036(3) 1.058(3) .13(2) H(14B) .360(5) .013(1) 1.042(3) .13(2) H(14C) .378(6) .061(1) 1.105(1) .13(2) H(2,1) .5244(4) .2194(2) .6332(3) .063 H(3,1) .5998(7) .3014(3) .6035(4) .077 H(4,1) .6594(7) .3186(2) .4666(5) .081 H(5,1) .6435(7) .2538(3) .3594(3) .087 H(6,1) .5681(6) .1717(3) .3891(4) .064 H(2,2) .4746(3) .0869(2) .7198(3) .058 H(3,2) .5971(5) .0566(4) .8211(3) .072 H(4,2) .7683(5) .0496(3) .7845(4) .072 H(5,2) .8171(3) .0730(3) .6467(5) .063 H(6,2) .6946(5) .1033(3) .5454(3) .057 H(2,3) .1081(3) .2131(2) .6679(3) .059 H(3,3) -.0184(6) .2781(2) .6803(5) .074 H(4,3) -0.1737(5) .2697(3) .6029(6) .073 H(5,3) -0.2027(4) .1964(3) .5130(5) .074 H(6,3) -.0762(5) .1314(2) .5005(5) .062 H(2,4) .0700(5) .0002(2) .6007(3) .069 H(3,4) .0063(7) -.0521(2) .7108(6) .085 H(4,4) -.0271(7) -.0137(3) .8435(4) .092 H(5,4) .0033(8) .0770(4) .8661(4) .107 H(6,4) .0670(7) .1293(2) .7560(5) .081 H(2,5) .1979(4) -.0744(2) .6175(3) .074 H(3,5) .1946(6) -0.1594(3) .6782(6) .096 H(4,5) .3129(7) -0.1823(2) .7879(6) .096 H(5,5) .4344(6) -0.1201(3) .8369(5) .093 H(6,5) .4377(5) -.0351(3) .7761(5) .068 H(2,6) .2889(4) .0862(2) .7792(3) .065 H(3,6) .3174(7) .0284(2) .8952(5) .076 H(5,6) .4408(6) .1497(3) 1.0351(3) .072 H(6,6) .4123(6) .2074(2) .9191(5) .066 H(2,7) .4033(3) .2679(2) .4287(3) .06 H(3,7) .3692(5) .3097(3) .2968(5) .074 H(4,7) .2016(6) .3140(3) .2402(4) .074 H(5,7) .0681(4) .2763(4) .3155(5) .079 H(6,7) .1022(4) .2345(3) .4474(4) .064 H(1S) .7853(6) .0691(3) .1078(5) .05