#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008480.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_2008480 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 722 _journal_page_last 724 _publ_section_title ; Dichloro(2,6-diisopropylaniline)(pentamethylcyclopentadienyl)rhodium(III) ; loop_ _publ_author_name 'Lee, Soon W.' 'Lee, Jae-Gyung' _chemical_formula_moiety 'C10 H15 Rh Cl2 C12 H19 N' _chemical_formula_sum 'C22 H34 Cl2 N Rh' _chemical_formula_iupac '[Rh (C10 H15) (Cl2) (C12 H19 N)]' _chemical_formula_weight 486.31 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 13.5557(13) _cell_length_b 9.8241(9) _cell_length_c 17.604(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2344.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.378 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Rh .126842(14) .11939(2) .8454(2) .03595(10) Uani d . 1 . Rh Cl1 .0217(2) .2063(3) .94531(7) .0524(6) Uani d . 1 . Cl Cl2 .0207(2) .2070(2) .74635(7) .0461(6) Uani d . 1 . Cl N1 .0133(2) -.0426(2) .8461(8) .0342(5) Uani d . 1 . N H1A -.0250(2) -.0227(2) .8864(8) .041 Uiso calc R 1 . H H1B -.0240(2) -.0251(2) .8050(8) .041 Uiso calc R 1 . H C1 .2614(2) .0034(4) .8494(9) .0439(12) Uani d . 1 . C C2 .2592(8) .0863(12) .9094(8) .054(3) Uani d . 1 . C C3 .2543(7) .2312(9) .8825(8) .061(3) Uani d . 1 . C C4 .2541(8) .2215(12) .8012(8) .072(4) Uani d . 1 . C C5 .2563(8) .0887(11) .7779(7) .051(3) Uani d . 1 . C C6 .2683(3) -.1487(4) .8426(10) .0560(11) Uani d . 1 . C H6A .3326(8) -.1782(5) .8585(18) .084 Uiso calc R 1 . H H6B .258(2) -.1749(4) .7907(10) .084 Uiso calc R 1 . H H6C .2191(15) -.1902(4) .8742(17) .084 Uiso calc R 1 . H C7 .2666(9) .0419(14) .9923(6) .078(4) Uani d . 1 . C H7A .239(3) -.048(2) .9979(8) .116 Uiso calc R 1 . H H7B .231(3) .105(3) 1.0237(7) .116 Uiso calc R 1 . H H7C .3346(9) .041(5) 1.0076(10) .116 Uiso calc R 1 . H C8 .2534(10) .3425(15) .9405(13) .104(6) Uani d . 1 . C H8A .226(5) .309(2) .9872(15) .156 Uiso calc R 1 . H H8B .214(4) .417(3) .9225(19) .156 Uiso calc R 1 . H H8C .3196(11) .374(5) .949(3) .156 Uiso calc R 1 . H C9 .2503(11) .3558(14) .7574(13) .097(5) Uani d . 1 . C H9A .312(2) .369(3) .731(3) .146 Uiso calc R 1 . H H9B .240(4) .4295(15) .7923(13) .146 Uiso calc R 1 . H H9C .197(3) .353(3) .721(3) .146 Uiso calc R 1 . H C10 .2644(9) .0444(13) .7005(9) .087(5) Uani d . 1 . C H10A .2048(17) .067(5) .6737(11) .131 Uiso calc R 1 . H H10B .275(4) -.0523(15) .6992(9) .131 Uiso calc R 1 . H H10C .319(2) .089(4) .6767(12) .131 Uiso calc R 1 . H C11 .0216(2) -.1899(3) .8476(8) .0346(9) Uani d . 1 . C C12 .0256(5) -.2541(8) .9181(5) .041(2) Uani d . 1 . C C13 .0257(7) -.4016(7) .9097(6) .043(2) Uani d . 1 . C H13 .0240(7) -.4523(7) .9543(6) .052 Uiso calc R 1 . H C14 .0278(3) -.4697(3) .8464(11) .0552(11) Uani d . 1 . C H14 .0266(3) -.5643(3) .8473(11) .066 Uiso calc R 1 . H C15 .0321(9) -.3981(12) .7741(8) .063(3) Uani d . 1 . C H15 .0381(9) -.4438(12) .7281(8) .076 Uiso calc R 1 . H C16 .0268(5) -.2596(9) .7781(4) .036(2) Uani d . 1 . C C17 .0264(6) -.1788(9) .7001(6) .047(2) Uani d . 1 . C H17 .0551(6) -.0883(9) .7078(6) .056 Uiso calc R 1 . H C18 -.0824(9) -.1636(14) .6724(7) .072(4) Uani d . 1 . C H18A -.0835(10) -.115(7) .625(2) .109 Uiso calc R 1 . H H18B -.1197(15) -.114(6) .7096(19) .109 Uiso calc R 1 . H H18C -.111(2) -.2522(14) .665(4) .109 Uiso calc R 1 . H C19 .0858(8) -.2556(14) .6369(6) .076(3) Uani d . 1 . C H19A .055(2) -.342(2) .627(2) .115 Uiso calc R 1 . H H19B .1522(14) -.271(5) .6539(14) .115 Uiso calc R 1 . H H19C .087(3) -.202(3) .5914(11) .115 Uiso calc R 1 . H C20 .0250(8) -.1852(11) .9893(5) .056(3) Uani d . 1 . C H20 .0519(8) -.0945(11) .9788(5) .067 Uiso calc R 1 . H C21 .0925(9) -.2459(13) 1.0472(7) .084(3) Uani d . 1 . C H21A .0577(15) -.314(4) 1.076(2) .126 Uiso calc R 1 . H H21B .115(3) -.1759(15) 1.081(2) .126 Uiso calc R 1 . H H21C .148(2) -.286(5) 1.0222(7) .126 Uiso calc R 1 . H C22 -.0775(10) -.1604(13) 1.0202(8) .075(4) Uani d . 1 . C H22A -.1185(17) -.123(7) .9808(13) .112 Uiso calc R 1 . H H22B -.0741(12) -.097(6) 1.062(3) .112 Uiso calc R 1 . H H22C -.105(2) -.2448(18) 1.038(4) .112 Uiso calc 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 Rh .02493(14) .03222(14) .0507(2) .00077(8) -.0005(4) .0007(5) Cl1 .0534(15) .0510(14) .0527(14) .0040(12) .0063(13) -.0117(13) Cl2 .0440(12) .0382(11) .0560(14) -.0022(10) -.0071(12) .0090(11) N1 .0296(10) .0312(11) .0418(13) .0012(9) .000(5) .004(5) C1 .0237(13) .049(2) .059(3) .0044(13) .000(4) .016(5) C2 .031(5) .059(5) .072(8) -.011(4) -.015(5) .002(6) C3 .024(4) .028(4) .130(9) -.004(3) -.010(4) -.001(4) C4 .028(4) .082(8) .105(9) -.003(5) .013(5) .033(6) C5 .030(5) .050(5) .073(8) .018(4) .012(5) .020(5) C6 .039(2) .046(2) .083(3) .0081(15) .020(6) .004(7) C7 .064(7) .120(11) .049(5) .005(6) -.036(5) -.008(6) C8 .044(6) .066(6) .202(17) .004(5) -.043(9) -.060(9) C9 .052(7) .060(6) .179(14) -.009(4) .020(9) .043(8) C10 .053(7) .094(9) .115(10) .023(6) .019(7) .040(8) C11 .0276(13) .0306(14) .046(2) .0020(11) -.006(4) -.018(5) C12 .034(4) .033(4) .057(5) -.007(3) .000(3) .021(4) C13 .047(5) .017(3) .066(5) .003(3) -.004(4) .020(3) C14 .058(2) .0273(15) .080(3) .0073(14) .000(9) .015(7) C15 .055(6) .070(6) .065(6) .004(4) .002(5) -.002(5) C16 .035(4) .042(4) .032(3) .011(3) .003(3) .010(3) C17 .046(5) .039(4) .055(5) .005(4) .004(4) .013(4) C18 .062(7) .092(8) .063(7) .005(6) -.025(5) .025(6) C19 .065(5) .109(8) .056(5) .002(5) .017(4) -.027(5) C20 .070(6) .066(6) .033(5) -.010(5) -.003(4) .020(4) C21 .128(8) .076(6) .048(5) .008(6) -.013(5) -.001(5) C22 .086(9) .067(6) .070(8) .003(6) .007(6) .003(6) 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 Rh C2 . 2.144(11) yes Rh C4 . 2.142(10) yes Rh C5 . 2.141(11) yes Rh C1 . 2.152(3) yes Rh C3 . 2.149(9) yes Rh N1 . 2.214(2) yes Rh Cl2 . 2.419(3) yes Rh Cl1 . 2.420(3) yes N1 C11 . 1.451(4) yes C1 C2 . 1.33(2) no C1 C6 . 1.502(6) no C1 C5 . 1.51(2) no C2 C3 . 1.502(14) no C2 C7 . 1.53(2) no C3 C4 . 1.43(2) no C3 C8 . 1.50(2) no C4 C5 . 1.37(2) no C4 C9 . 1.53(2) no C5 C10 . 1.44(2) no C11 C12 . 1.395(15) no C11 C16 . 1.403(14) no C12 C20 . 1.424(14) no C12 C13 . 1.456(10) no C13 C14 . 1.30(2) no C14 C15 . 1.46(2) no C15 C16 . 1.364(12) no C16 C17 . 1.587(12) no C17 C18 . 1.560(13) no C17 C19 . 1.567(14) no C20 C21 . 1.494(15) no C20 C22 . 1.512(15) no