#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200573.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_2200573 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m363 _journal_page_last m364 _publ_section_title ; trans-Diiodopentakis(tetrahydrofuran)ytterbium(III) tetraiodo-trans-bis(tetrahydrofuran)ytterbium(III) ; _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 'Niemeyer, Mark' _chemical_formula_moiety 'C20 H40 I2 O5 Yb 1+, C8 H16 I4 O2 Yb 1-' _chemical_formula_sum 'C28 H56 I6 O7 Yb2' _chemical_formula_iupac '[Yb I2 (C4 H8 O)5] [Yb I4 (C4 H8 O)2]' _chemical_formula_weight 1612.21 _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 12.722(2) _cell_length_b 12.037(3) _cell_length_c 28.551(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.050(10) _cell_angle_gamma 90.00 _cell_volume 4329.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.474 _diffrn_ambient_temperature 173(2) 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 Yb1 .0000 -.00167(4) .2500 .01565(13) Uani d S 1 . . Yb Yb2 .5000 .0000 .5000 .01986(14) Uani d S 1 . . Yb I1 .20953(4) -.00047(5) .21799(2) .02740(16) Uani d . 1 . . I I2 .46595(5) -.22940(5) .46325(2) .03193(17) Uani d . 1 . . I I3 .41257(5) .09411(6) .40581(2) .03066(17) Uani d . 1 . . I O11 .0000 -.1966(7) .2500 .0214(18) Uani d S 1 . . O O21 .0791(5) -.0636(6) .3254(2) .0270(14) Uani d . 1 . . O O31 .0464(5) .1551(5) .2968(2) .0238(13) Uani d . 1 . . O O41 .6681(5) -.0052(5) .4810(3) .0332(17) Uani d . 1 . . O C12 .0541(7) -.2680(7) .2186(3) .0245(19) Uani d . 1 . . C H12A .1319 -.2676 .2285 .054(7) Uiso calc R 1 . . H H12B .0390 -.2424 .1854 .054(7) Uiso calc R 1 . . H C13 .0086(8) -.3833(7) .2239(3) .028(2) Uani d . 1 . . C H13A .0592 -.4419 .2175 .054(7) Uiso calc R 1 . . H H13B -.0592 -.3937 .2027 .054(7) Uiso calc R 1 . . H C22 .1748(8) -.1306(9) .3344(4) .038(2) Uani d . 1 . . C H22A .2387 -.0833 .3353 .054(7) Uiso calc R 1 . . H H22B .1759 -.1872 .3093 .054(7) Uiso calc R 1 . . H C23 .1723(10) -.1846(12) .3809(4) .055(4) Uani d . 1 . . C H23A .2447 -.2028 .3965 .054(7) Uiso calc R 1 . . H H23B .1288 -.2532 .3777 .054(7) Uiso calc R 1 . . H C24 .1209(10) -.0946(12) .4079(4) .055(4) Uani d . 1 . . C H24A .0859 -.1276 .4335 .054(7) Uiso calc R 1 . . H H24B .1744 -.0399 .4219 .054(7) Uiso calc R 1 . . H C25 .0409(9) -.0409(10) .3712(4) .040(3) Uani d . 1 . . C H25A -.0305 -.0734 .3717 .054(7) Uiso calc R 1 . . H H25B .0371 .0401 .3769 .054(7) Uiso calc R 1 . . H C32 .1544(8) .1825(8) .3176(4) .030(2) Uani d . 1 . . C H32A .1957 .2104 .2932 .054(7) Uiso calc R 1 . . H H32B .1907 .1165 .3329 .054(7) Uiso calc R 1 . . H C33 .1429(9) .2717(9) .3538(4) .039(3) Uani d . 1 . . C H33A .1312 .2391 .3845 .054(7) Uiso calc R 1 . . H H33B .2062 .3204 .3588 .054(7) Uiso calc R 1 . . H C34 .0471(9) .3335(8) .3312(4) .041(3) Uani d . 1 . . C H34A .0654 .3854 .3067 .054(7) Uiso calc R 1 . . H H34B .0137 .3756 .3550 .054(7) Uiso calc R 1 . . H C35 -.0241(8) .2424(8) .3098(4) .032(2) Uani d . 1 . . C H35A -.0689 .2141 .3329 .054(7) Uiso calc R 1 . . H H35B -.0709 .2697 .2815 .054(7) Uiso calc R 1 . . H C42 .7123(8) .0858(8) .4573(4) .033(2) Uani d . 1 . . C H42A .7578 .1333 .4800 .054(7) Uiso calc R 1 . . H H42B .6556 .1320 .4397 .054(7) Uiso calc R 1 . . H C43 .7759(10) .0285(10) .4244(4) .046(3) Uani d . 1 . . C H43A .8298 .0787 .4140 .054(7) Uiso calc R 1 . . H H43B .7300 -.0009 .3963 .054(7) Uiso calc R 1 . . H C44 .8273(9) -.0647(9) .4553(4) .041(3) Uani d . 1 . . C H44A .8469 -.1274 .4358 .054(7) Uiso calc R 1 . . H H44B .8916 -.0381 .4758 .054(7) Uiso calc R 1 . . H C45 .7426(7) -.0985(8) .4843(4) .034(2) Uani d . 1 . . C H45A .7065 -.1670 .4714 .054(7) Uiso calc R 1 . . H H45B .7736 -.1120 .5176 .054(7) 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 Yb1 .0154(2) .0179(3) .0126(2) .000 -.00183(18) .000 Yb2 .0186(2) .0233(3) .0163(3) -.0040(2) -.00253(19) .0028(2) I1 .0198(3) .0349(3) .0280(3) -.0017(2) .0052(2) -.0040(3) I2 .0341(3) .0275(3) .0321(3) -.0088(3) -.0027(3) -.0040(3) I3 .0333(3) .0385(4) .0175(3) -.0002(3) -.0059(2) .0058(3) O11 .019(4) .021(4) .026(5) .000 .010(4) .000 O21 .032(3) .032(4) .014(3) -.001(3) -.006(3) .006(3) O31 .023(3) .025(3) .021(3) -.002(3) -.005(2) -.009(3) O41 .030(3) .032(4) .042(4) -.001(3) .017(3) .006(3) C12 .024(4) .020(4) .028(5) .001(3) .001(4) -.009(4) C13 .030(5) .020(5) .034(5) -.004(4) .001(4) -.002(4) C22 .030(5) .037(6) .040(6) .006(4) -.016(4) .013(5) C23 .039(6) .077(9) .044(7) -.012(6) -.012(5) .032(7) C24 .056(7) .088(11) .017(5) -.019(7) -.004(5) .017(6) C25 .050(6) .048(6) .022(5) -.010(5) .007(5) .008(5) C32 .032(5) .022(4) .031(5) -.002(4) -.008(4) -.007(4) C33 .046(6) .041(6) .028(5) -.016(5) -.004(5) -.016(5) C34 .057(7) .025(5) .042(6) -.002(5) .013(5) -.011(5) C35 .031(5) .031(5) .034(5) .004(4) .007(4) -.005(4) C42 .024(5) .037(6) .038(6) -.005(4) .008(4) .017(5) C43 .056(7) .048(7) .035(6) -.026(6) .018(6) -.010(5) C44 .038(6) .034(6) .055(7) -.004(5) .019(5) -.009(5) C45 .025(5) .031(5) .046(6) .000(4) .005(4) .002(5) 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 Yb1 I1 . 2.9366(9) y Yb1 I1 2 2.9366(9) ? Yb1 O11 . 2.347(8) y Yb1 O21 . 2.365(6) y Yb1 O21 2 2.365(6) ? Yb1 O31 . 2.340(6) y Yb1 O31 2 2.340(6) ? Yb2 I2 . 2.9641(8) y Yb2 I2 5_656 2.9641(8) ? Yb2 I3 . 2.9856(9) y Yb2 I3 5_656 2.9856(9) ? Yb2 O41 . 2.279(6) y Yb2 O41 5_656 2.279(6) ? O11 C12 2 1.479(9) ? O11 C12 . 1.479(9) ? O21 C22 . 1.453(12) ? O21 C25 . 1.485(12) ? O31 C32 . 1.456(11) ? O31 C35 . 1.463(11) ? O41 C42 . 1.443(10) ? O41 C45 . 1.464(11) ? C12 C13 . 1.520(12) ? C12 H12A . .9900 ? C12 H12B . .9900 ? C13 C13 2 1.534(19) ? C13 H13A . .9900 ? C13 H13B . .9900 ? C22 C23 . 1.483(15) ? C22 H22A . .9900 ? C22 H22B . .9900 ? C23 C24 . 1.53(2) ? C23 H23A . .9900 ? C23 H23B . .9900 ? C24 C25 . 1.501(16) ? C24 H24A . .9900 ? C24 H24B . .9900 ? C25 H25A . .9900 ? C25 H25B . .9900 ? C32 C33 . 1.511(13) ? C32 H32A . .9900 ? C32 H32B . .9900 ? C33 C34 . 1.495(16) ? C33 H33A . .9900 ? C33 H33B . .9900 ? C34 C35 . 1.497(15) ? C34 H34A . .9900 ? C34 H34B . .9900 ? C35 H35A . .9900 ? C35 H35B . .9900 ? C42 C43 . 1.492(14) ? C42 H42A . .9900 ? C42 H42B . .9900 ? C43 C44 . 1.517(18) ? C43 H43A . .9900 ? C43 H43B . .9900 ? C44 C45 . 1.503(13) ? C44 H44A . .9900 ? C44 H44B . .9900 ? C45 H45A . .9900 ? C45 H45B . .9900 ? _cod_database_code 2200573