#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/01/2200147.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_2200147 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m117 _journal_page_last m118 _publ_section_title ; Bis(\h^4^-cycloocta-1,5-diene)rhodium(I) trifluoromethanesulfonate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Dahlenburg, Lutz' 'Osthoff, Nils' 'Heinemann, Frank' _chemical_formula_moiety 'C16 H24 Rh 1+, C1 F3 O3 S1 1-' _chemical_formula_sum 'C17 H24 F3 O3 Rh S' _chemical_formula_iupac '[Rh (C8 H12)2] (C F3 S O3)' _chemical_formula_weight 468.33 _symmetry_cell_setting monoclinic 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' '-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 14.072(2) _cell_length_b 17.617(2) _cell_length_c 14.840(2) _cell_angle_alpha 90 _cell_angle_beta 95.425(9) _cell_angle_gamma 90 _cell_volume 3662.5(8) _cell_formula_units_Z 8 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.699 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 Rh1 1 .12391(4) .75 .0370(2) Uani d S 1 . . Rh Rh2 .5 0 .5 .0531(3) Uani d S 1 . . Rh S1 .75874(16) .38713(15) .71469(16) .0636(6) Uani d . 1 . . S F1 .6929(9) .3262(8) .8527(6) .210(6) Uani d . 1 . . F F2 .7068(8) .2528(5) .7466(11) .238(7) Uani d . 1 . . F F3 .5973(5) .3274(7) .7415(7) .183(5) Uani d . 1 . . F O1 .7363(8) .3789(10) .6256(6) .221(8) Uani d . 1 . . O O2 .7373(7) .4564(5) .7574(9) .156(5) Uani d . 1 . . O O3 .8530(4) .3660(4) .7434(5) .0740(18) Uani d . 1 . . O C1 .9705(7) .2074(5) .8579(6) .062(2) Uani d . 1 . . C H1 .9357 .2376 .8141 .074 Uiso calc R 1 . . H C2 1.0661(7) .2045(5) .8546(5) .057(2) Uani d . 1 . . C H2 1.09 .2317 .8071 .069 Uiso calc R 1 . . H C3 1.1381(8) .1640(6) .9163(8) .082(3) Uani d D 1 . . C H3A 1.201 .1851 .9077 .099 Uiso calc R 1 . . H H3B 1.1252 .1753 .9787 .099 Uiso calc R 1 . . H C4 1.1431(10) .0825(7) .9067(11) .140(7) Uani d D 1 . . C H4A 1.1497 .0608 .9677 .168 Uiso calc R 1 . . H H4B 1.2023 .0711 .8796 .168 Uiso calc R 1 . . H C5 1.0664(7) .0414(5) .8546(6) .063(2) Uani d . 1 . . C H5 1.086 .0095 .8092 .075 Uiso calc R 1 . . H C6 .9719(7) .0422(5) .8618(6) .060(2) Uani d . 1 . . C H6 .9318 .0141 .82 .072 Uiso calc R 1 . . H C7 .9281(12) .0860(9) .9336(10) .156(8) Uani d . 1 . . C H7A .8651 .0641 .9398 .187 Uiso calc R 1 . . H H7B .9671 .0771 .9909 .187 Uiso calc R 1 . . H C8 .9159(8) .1681(7) .9232(8) .093(4) Uani d . 1 . . C H8A .932 .1915 .9826 .111 Uiso calc R 1 . . H H8B .848 .178 .9062 .111 Uiso calc R 1 . . H C9 .5166(13) .1213(6) .4686(9) .093(5) Uani d . 1 . . C H9 .5476 .1075 .4177 .112 Uiso calc R 1 . . H C10 .4217(14) .1102(6) .4648(8) .102(5) Uani d . 1 . . C H10 .3938 .087 .4117 .122 Uiso calc R 1 . . H C11 .3581(10) .1289(8) .5305(15) .136(7) Uani d D 1 . . C H11A .293 .1258 .5009 .164 Uiso calc R 1 . . H H11B .3695 .182 .5478 .164 Uiso calc R 1 . . H C12 .3618(12) .0846(13) .6123(9) .180(10) Uani d D 1 . . C H12A .3011 .0573 .6124 .216 Uiso calc R 1 . . H H12B .3658 .1199 .6635 .216 Uiso calc R 1 . . H C13 .4382(8) .0297(6) .6285(6) .070(3) Uani d . 1 . . C H13 .4187 -.0213 .6297 .084 Uiso calc R 1 . . H C14 .5319(6) .0409(5) .6420(5) .053(2) Uani d . 1 . . C H14 .5708 -.0019 .6544 .064 Uiso calc R 1 . . H C15 .5801(11) .1162(8) .6390(8) .120(6) Uani d . 1 . . C H15A .6473 .1098 .6618 .144 Uiso calc R 1 . . H H15B .5512 .1505 .6807 .144 Uiso calc R 1 . . H C16 .5764(9) .1541(8) .5480(13) .130(6) Uani d . 1 . . C H16A .5547 .2064 .5558 .156 Uiso calc R 1 . . H H16B .642 .1572 .5314 .156 Uiso calc R 1 . . H C17 .6856(9) .3192(7) .7708(10) .095(4) Uani d . 1 . . C (1,2) 1.0183 .2060 .8562 .0 Uiso dum . 0 . . dummy (5,6) 1.0192 .0418 .8582 .0 Uiso dum . 0 . . dummy (9,10) .4692 .1158 .4667 .0 Uiso dum . 0 . . dummy (13,14) .4851 .0353 .6353 .0 Uiso dum . 0 . . dummy 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 Rh1 .0319(5) .0317(4) .0477(5) 0 .0061(4) 0 Rh2 .0717(7) .0552(6) .0317(4) .0099(5) .0014(4) .0090(4) S1 .0457(13) .0835(16) .0616(13) .0230(12) .0047(11) .0085(11) F1 .252(13) .286(14) .099(6) -.161(12) .049(7) .014(8) F2 .155(9) .079(5) .49(2) -.042(6) .101(11) -.071(10) F3 .035(4) .277(13) .238(11) -.030(6) .013(5) -.013(10) O1 .109(8) .49(2) .063(5) -.090(12) -.024(5) .025(9) O2 .110(7) .067(5) .308(14) .029(5) .106(9) .005(7) O3 .049(4) .076(4) .094(5) .010(3) -.008(3) -.004(4) C1 .063(6) .066(5) .053(5) .023(5) -.005(5) -.014(4) C2 .072(7) .055(5) .046(4) -.017(5) .010(4) -.002(4) C3 .057(6) .090(8) .094(7) .009(6) -.019(6) -.021(6) C4 .085(9) .114(11) .200(16) -.021(8) -.088(10) .064(11) C5 .069(7) .046(5) .075(6) .009(4) .015(5) .023(4) C6 .051(6) .057(5) .075(6) -.005(4) .012(5) .023(4) C7 .157(14) .162(14) .167(14) .097(12) .111(12) .114(12) C8 .063(7) .131(10) .090(7) -.019(7) .037(6) -.045(7) C9 .157(14) .052(6) .081(7) .034(8) .067(9) .029(6) C10 .166(15) .069(7) .059(6) .015(9) -.056(9) .002(5) C11 .069(9) .083(9) .26(2) .024(7) .009(12) -.024(12) C12 .129(14) .32(3) .085(9) .131(17) -.014(10) -.064(14) C13 .081(8) .083(7) .048(5) -.006(6) .017(5) -.013(5) C14 .053(6) .063(5) .041(4) .003(4) -.004(4) -.002(4) C15 .152(13) .133(11) .085(8) -.085(10) .059(8) -.056(8) C16 .059(8) .088(9) .24(2) -.002(7) .026(10) .071(11) C17 .063(8) .090(9) .134(11) -.028(6) .021(7) -.039(8) 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 Rh1 C2 . 2.240(8) yes Rh1 C2 2_756 2.240(8) ? Rh1 C1 . 2.242(8) yes Rh1 C1 2_756 2.242(8) ? Rh1 C6 2_756 2.259(8) ? Rh1 C6 . 2.259(8) yes Rh1 C5 2_756 2.263(8) ? Rh1 C5 . 2.263(8) yes Rh1 (1,2) . 2.137 yes Rh1 (1,2) 2_756 2.137 ? Rh1 (5,6) . 2.159 yes Rh1 (5,6) 2_756 2.159 ? Rh2 C9 . 2.205(11) yes Rh2 C9 5_656 2.205(11) ? Rh2 C13 5_656 2.232(9) ? Rh2 C13 . 2.232(9) yes Rh2 C14 5_656 2.233(7) ? Rh2 C14 . 2.233(7) yes Rh2 C10 . 2.269(12) yes Rh2 C10 5_656 2.269(12) ? Rh2 (9,10) . 2.134 yes Rh2 (9,10) 5_656 2.134 ? Rh2 (13,14) . 2.131 yes Rh2 (13,14) 5_656 2.131 ? S1 O1 . 1.337(9) yes S1 O3 . 1.405(6) yes S1 O2 . 1.421(9) yes S1 C17 . 1.829(13) yes F1 C17 . 1.215(14) yes F2 C17 . 1.268(14) yes F3 C17 . 1.286(14) yes C1 C2 . 1.351(12) yes C1 C8 . 1.467(14) ? C1 H1 . .94 ? C2 C3 . 1.483(13) ? C2 H2 . .94 ? C3 C4 . 1.445(13) ? C3 H3A . .98 ? C3 H3B . .98 ? C4 C5 . 1.459(14) ? C4 H4A . .98 ? C4 H4B . .98 ? C5 C6 . 1.343(12) yes C5 H5 . .94 ? C6 C7 . 1.495(17) ? C6 H6 . .94 ? C7 C8 . 1.463(17) ? C7 H7A . .98 ? C7 H7B . .98 ? C8 H8A . .98 ? C8 H8B . .98 ? C9 C10 . 1.345(19) yes C9 C16 . 1.497(19) ? C9 H9 . .94 ? C10 C11 . 1.42(2) ? C10 H10 . .94 ? C11 C12 . 1.440(15) ? C11 H11A . .98 ? C11 H11B . .98 ? C12 C13 . 1.450(17) ? C12 H12A . .98 ? C12 H12B . .98 ? C13 C14 . 1.330(12) yes C13 H13 . .94 ? C14 C15 . 1.493(13) ? C14 H14 . .94 ? C15 C16 . 1.503(17) ? C15 H15A . .98 ? C15 H15B . .98 ? C16 H16A . .98 ? C16 H16B . .98 ? _cod_database_code 2200147