#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011325.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_2011325 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1088 _journal_page_last 1089 _publ_section_title ; A ruthenium(II) complex with p-cymene and (S)-2-anilinoethylpyrrolidine ; loop_ _publ_author_name 'Aitali, Mustapha' 'El Firdoussi, Larbi' 'Karim, Abdellah' 'Barrero, Alejandro F.' "Quir\'os, Miguel" _chemical_formula_moiety 'C21 H30 ClN2 Ru + , Cl - ' _chemical_formula_sum 'C21 H30 Cl2 N2 Ru' _chemical_formula_iupac '[RuCl(C10 H14 )(C11 H16 N2 )]Cl' _chemical_formula_weight 482.44 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.2107(3) _cell_length_b 9.3093(4) _cell_length_c 26.8707(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2053.89(13) _cell_formula_units_Z 4 _cell_measurement_temperature 295.0(10) _exptl_crystal_density_diffrn 1.560 _diffrn_ambient_temperature 295.0(10) 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 .40413(4) .36500(3) .131187(11) .02365(8) Uani d . 1 . . Ru Cl1 .24482(17) .26862(15) .19947(5) .0390(3) Uani d . 1 . . Cl Cl2 .70591(18) .07195(15) .03569(5) .0418(3) Uani d . 1 . . Cl N1A .3716(5) .1629(4) .09410(14) .0286(8) Uani d . 1 . . N H1A .4574 .1551 .0728 .034 Uiso d R 1 . . H C2A .2218(6) .1614(4) .06162(17) .0299(9) Uani d . 1 . . C H2A .2513 .1880 .0275 .036 Uiso d R 1 . . H C3A .1598(8) .0073(6) .0630(2) .0407(12) Uani d . 1 . . C H31A .2146 -.0513 .0383 .049 Uiso d R 1 . . H H32A .0432 .0031 .0574 .049 Uiso d R 1 . . H C4A .2026(7) -.0407(6) .1158(2) .0404(11) Uani d . 1 . . C H41A .1243 -.0047 .1397 .048 Uiso d R 1 . . H H42A .2072 -.1446 .1181 .048 Uiso d R 1 . . H C5A .3725(7) .0251(5) .1242(2) .0372(11) Uani d . 1 . . C H51A .3901 .0451 .1592 .045 Uiso d R 1 . . H H52A .4576 -.0391 .1126 .045 Uiso d R 1 . . H C6A .0988(7) .2666(5) .08200(18) .0318(8) Uani d . 1 . . C H61A .0083 .2765 .0590 .038 Uiso d R 1 . . H H62A .0568 .2327 .1136 .038 Uiso d R 1 . . H N7A .1819(5) .4079(4) .08864(14) .0284(7) Uani d . 1 . . N H7A .2179 .4317 .0577 .034 Uiso d R 1 . . H C1F .0694(5) .5233(5) .10208(17) .0283(8) Uani d . 1 . . C C2F .0011(7) .6062(5) .0644(2) .0380(11) Uani d . 1 . . C H2F .0278 .5883 .0314 .046 Uiso d R 1 . . H C3F -.1056(8) .7169(5) .0763(2) .0447(12) Uani d . 1 . . C H3F -.1511 .7720 .0510 .054 Uiso d R 1 . . H C4F -.1456(7) .7437(6) .1247(3) .0451(13) Uani d . 1 . . C H4F -.2150 .8194 .1324 .054 Uiso d R 1 . . H C5F -.0811(7) .6598(6) .1623(2) .0448(12) Uani d . 1 . . C H5F -.1126 .6755 .1951 .054 Uiso d R 1 . . H C6F .0292(7) .5501(6) .1515(2) .0371(10) Uani d . 1 . . C H6F .0763 .4966 .1769 .044 Uiso d R 1 . . H C1T .5178(6) .5560(5) .09787(17) .0305(9) Uani d . 1 . . C C2T .4798(7) .5857(5) .14851(17) .0325(9) Uani d . 1 . . C H2T .4200 .6672 .1566 .039 Uiso d R 1 . . H C3T .5319(6) .4931(5) .18641(17) .0317(9) Uani d . 1 . . C H3T .5015 .5125 .2191 .038 Uiso d R 1 . . H C4T .6289(5) .3688(6) .17668(16) .0295(8) Uani d . 1 . . C C5T .6678(5) .3416(5) .12656(18) .0306(9) Uani d . 1 . . C H5T .7313 .2620 .1188 .037 Uiso d R 1 . . H C6T .6134(6) .4343(5) .08743(17) .0302(9) Uani d . 1 . . C H6T .6405 .4128 .0547 .036 Uiso d R 1 . . H C7T .4578(7) .6513(6) .0568(2) .0417(11) Uani d . 1 . . C H71T .5339 .7281 .0515 .050 Uiso d R 1 . . H H72T .3538 .6905 .0658 .050 Uiso d R 1 . . H H73T .4470 .5963 .0267 .050 Uiso d R 1 . . H C8T .6785(7) .2729(7) .2195(2) .0409(11) Uani d . 1 . . C H8T .5802 .2512 .2387 .049 Uiso d R 1 . . H C9T .7535(9) .1306(8) .2035(3) .0570(16) Uani d . 1 . . C H91T .6797 .0807 .1819 .068 Uiso d R 1 . . H H92T .7743 .0731 .2325 .068 Uiso d R 1 . . H H93T .8540 .1482 .1863 .068 Uiso d R 1 . . H C10T .7957(9) .3540(9) .2539(2) .0565(16) Uani d . 1 . . C H01T .8114 .2999 .2839 .068 Uiso d R 1 . . H H02T .7507 .4463 .2619 .068 Uiso d R 1 . . H H03T .8985 .3664 .2374 .068 Uiso d R 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 Ru .02573(13) .02137(12) .02384(12) -.00113(12) .00172(12) -.00144(12) Cl1 .0409(6) .0417(6) .0343(5) -.0026(5) .0094(5) .0061(5) Cl2 .0480(7) .0422(7) .0351(5) .0082(6) .0019(5) -.0051(5) N1A .0303(19) .0234(17) .0319(17) -.0008(13) .0006(13) -.0018(13) C2A .039(2) .0223(19) .0287(18) -.0006(16) -.0026(17) -.0005(14) C3A .051(3) .026(2) .045(3) -.004(2) -.008(2) -.004(2) C4A .046(3) .025(2) .050(3) -.006(2) -.005(2) .0036(19) C5A .043(3) .0263(19) .042(3) .0003(18) -.006(2) .0008(18) C6A .030(2) .0254(18) .040(2) -.0012(19) -.005(2) -.0056(16) N7A .033(2) .0235(16) .0287(17) -.0004(14) .0013(14) -.0020(13) C1F .025(2) .0239(18) .036(2) -.0021(15) .0003(16) -.0027(15) C2F .037(2) .030(2) .047(3) .0021(19) .001(2) .0041(19) C3F .038(3) .027(2) .070(4) .003(2) .002(3) .007(2) C4F .031(2) .028(2) .076(4) .0027(18) .006(3) -.008(3) C5F .041(3) .040(3) .053(3) .000(2) .006(2) -.018(2) C6F .036(3) .037(2) .039(2) .002(2) .002(2) -.005(2) C1T .033(2) .026(2) .032(2) -.0053(17) -.0001(17) -.0001(16) C2T .039(3) .0250(19) .033(2) -.0054(18) -.0018(18) -.0058(17) C3T .037(2) .032(2) .0270(19) .0008(19) -.0019(17) -.0070(17) C4T .0275(19) .031(2) .0294(17) .0003(18) -.0032(14) -.0022(18) C5T .0244(18) .031(2) .037(2) -.0026(15) .0008(16) -.0047(18) C6T .029(2) .031(2) .0310(19) -.0010(18) .0086(17) -.0011(16) C7T .047(3) .035(3) .043(3) -.007(2) -.004(2) .010(2) C8T .038(3) .046(3) .039(2) .002(2) -.002(2) .008(2) C9T .061(4) .044(3) .066(4) .009(3) -.012(3) .009(3) C10T .065(4) .067(4) .038(3) .008(4) -.015(3) .004(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ru Cl1 2.4254(12) y Ru N1A 2.146(4) y Ru N7A 2.190(4) y Ru C1T 2.199(5) y Ru C2T 2.196(5) y Ru C3T 2.174(5) y Ru C4T 2.214(4) y Ru C5T 2.179(4) y Ru C6T 2.180(5) y N1A C2A 1.508(6) n N1A C5A 1.517(6) n C2A C6A 1.510(7) n C2A C3A 1.523(7) n C3A C4A 1.527(8) n C4A C5A 1.540(8) n C6A N7A 1.493(6) n N7A C1F 1.463(6) n C1F C2F 1.390(7) n C1F C6F 1.390(7) n C2F C3F 1.389(7) n C3F C4F 1.364(9) n C4F C5F 1.382(9) n C5F C6F 1.395(8) n C1T C6T 1.407(7) n C1T C2T 1.423(7) n C1T C7T 1.500(7) n C2T C3T 1.401(7) n C3T C4T 1.430(7) n C4T C5T 1.407(6) n C4T C8T 1.511(7) n C5T C6T 1.432(7) n C8T C9T 1.523(9) n C8T C10T 1.533(9) n