#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011839.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_2011839 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 392 _journal_page_last 393 _publ_section_title ; An ion pair uniting a gadolinium(III)--Schiff base complex and uranyl tetrachloride ; loop_ _publ_author_name 'Pons y Moll, Olivier' 'Le Borgne, Thierry' "Thu\'ery, Pierre" 'Ephritikhine, Michel' _chemical_formula_sum 'C88 H108 Cl8 Gd2 N12 O10 U' _chemical_formula_iupac '[Gd (C11 H14 N O2)2 Cl2 (C5 H5 N)2]2 [U Cl4 O2], 4C5 H5 N' _chemical_formula_weight 2329.99 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1331(5) _cell_length_b 11.8704(6) _cell_length_c 18.8044(7) _cell_angle_alpha 92.239(3) _cell_angle_beta 101.526(3) _cell_angle_gamma 91.353(3) _cell_volume 2431.86(19) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.591 _diffrn_ambient_temperature 100(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 U .0000 .0000 .0000 .02852(9) Uani d S 1 . . U Gd .64463(2) -.42406(2) .294286(13) .02477(9) Uani d . 1 . . Gd Cl1 .44680(13) -.52772(13) .32478(8) .0383(3) Uani d . 1 . . Cl Cl2 .86340(13) -.31930(13) .34473(7) .0383(3) Uani d . 1 . . Cl Cl3 -.19766(14) -.12364(13) -.06825(8) .0420(4) Uani d . 1 . . Cl Cl4 -.10272(15) .03262(14) .11438(8) .0450(4) Uani d . 1 . . Cl O1 .5214(3) -.5089(3) .1709(2) .0337(9) Uani d . 1 . . O O2 .7400(3) -.5594(3) .23641(18) .0285(8) Uani d . 1 . . O O3 .7095(3) -.3256(3) .18393(19) .0301(8) Uani d . 1 . . O O4 .5239(3) -.2815(3) .24422(18) .0274(8) Uani d . 1 . . O O5 .0700(4) -.1233(3) .0378(2) .0385(10) Uani d . 1 . . O N1 .9479(4) -.6551(4) .2344(2) .0334(11) Uani d . 1 . . N H1 .8842 -.6163 .2531 .040 Uiso d R 1 . . H N2 .3172(4) -.1837(4) .2407(2) .0362(11) Uani d . 1 . . N H2 .3744 -.2290 .2597 .043 Uiso d R 1 . . H N3 .7424(4) -.5574(4) .3964(2) .0321(11) Uani d . 1 . . N N4 .6031(4) -.3080(4) .4071(2) .0327(10) Uani d . 1 . . N C1 .3902(5) -.5035(5) .1428(3) .0351(13) Uani d . 1 . . C H1B .3696 -.5422 .0960 .053 Uiso calc R 1 . . H H1C .3680 -.4261 .1384 .053 Uiso calc R 1 . . H H1D .3464 -.5386 .1756 .053 Uiso calc R 1 . . H C2 .5859(5) -.5718(4) .1296(3) .0278(11) Uani d . 1 . . C C3 .7063(5) -.5961(4) .1686(3) .0276(11) Uani d . 1 . . C C4 .7826(5) -.6583(4) .1313(3) .0286(12) Uani d . 1 . . C C5 .7395(5) -.6969(5) .0578(3) .0331(13) Uani d . 1 . . C H5A .7896 -.7386 .0334 .040 Uiso calc R 1 . . H C6 .6232(6) -.6720(5) .0232(3) .0364(14) Uani d . 1 . . C H6A .5950 -.6967 -.0249 .044 Uiso calc R 1 . . H C7 .5469(5) -.6103(5) .0592(3) .0368(14) Uani d . 1 . . C H7A .4681 -.5950 .0349 .044 Uiso calc R 1 . . H C8 .9032(5) -.6855(5) .1678(3) .0292(12) Uani d . 1 . . C H8A .9515 -.7271 .1421 .035 Uiso calc R 1 . . H C9 1.0698(6) -.6831(6) .2766(3) .0541(19) Uani d D 1 . . C C10 1.0554(9) -.8063(8) .3014(6) .112(4) Uani d DU 1 . . C H10A 1.1324 -.8293 .3288 .168 Uiso calc R 1 . . H H10B 1.0302 -.8564 .2594 .168 Uiso calc R 1 . . H H10C .9946 -.8088 .3311 .168 Uiso calc R 1 . . H C11 1.0940(7) -.6139(8) .3450(4) .080(3) Uani d DU 1 . . C H11A 1.1057 -.5363 .3347 .120 Uiso calc R 1 . . H H11B 1.1665 -.6390 .3762 .120 Uiso calc R 1 . . H H11C 1.0255 -.6212 .3686 .120 Uiso calc R 1 . . H C12 1.1626(6) -.6882(8) .2317(4) .070(2) Uani d . 1 . . C H12A 1.1775 -.6142 .2159 .105 Uiso calc R 1 . . H H12B 1.1340 -.7384 .1902 .105 Uiso calc R 1 . . H H12C 1.2372 -.7154 .2596 .105 Uiso calc R 1 . . H C13 .8221(5) -.3392(5) .1576(3) .0373(14) Uani d . 1 . . C H13A .8173 -.3004 .1133 .056 Uiso calc R 1 . . H H13B .8339 -.4180 .1487 .056 Uiso calc R 1 . . H H13C .8899 -.3083 .1934 .056 Uiso calc R 1 . . H C14 .6321(5) -.2453(4) .1506(3) .0267(11) Uani d . 1 . . C C15 .5324(5) -.2277(4) .1846(3) .0264(11) Uani d . 1 . . C C16 .4432(5) -.1499(5) .1542(3) .0288(12) Uani d . 1 . . C C17 .4593(5) -.0916(5) .0930(3) .0352(13) Uani d . 1 . . C H17A .4005 -.0416 .0724 .042 Uiso calc R 1 . . H C18 .5601(6) -.1077(5) .0635(3) .0402(15) Uani d . 1 . . C H18A .5715 -.0657 .0245 .048 Uiso calc R 1 . . H C19 .6472(5) -.1868(5) .0913(3) .0312(12) Uani d . 1 . . C H19A .7142 -.1993 .0698 .037 Uiso calc R 1 . . H C20 .3371(5) -.1317(5) .1849(3) .0346(13) Uani d . 1 . . C H20A .2803 -.0805 .1637 .042 Uiso calc R 1 . . H C21 .2101(6) -.1777(7) .2764(3) .055(2) Uani d . 1 . . C C22 .1607(8) -.3053(8) .2768(6) .089(3) Uani d . 1 . . C H22A .1316 -.3339 .2278 .133 Uiso calc R 1 . . H H22B .0948 -.3079 .3028 .133 Uiso calc R 1 . . H H22C .2261 -.3507 .3002 .133 Uiso calc R 1 . . H C23 .1092(7) -.1167(10) .2331(5) .095(3) Uani d . 1 . . C H23A .1344 -.0392 .2309 .143 Uiso calc R 1 . . H H23B .0389 -.1205 .2554 .143 Uiso calc R 1 . . H H23C .0885 -.1505 .1849 .143 Uiso calc R 1 . . H C24 .2558(8) -.1392(9) .3538(4) .083(3) Uani d U 1 . . C H24A .2850 -.0621 .3560 .125 Uiso calc R 1 . . H H24B .3216 -.1856 .3753 .125 Uiso calc R 1 . . H H24C .1903 -.1450 .3799 .125 Uiso calc R 1 . . H C25 .7193(6) -.6686(5) .3842(3) .0423(15) Uani d . 1 . . C H25A .6643 -.6936 .3423 .051 Uiso calc R 1 . . H C26 .7742(6) -.7481(6) .4315(3) .0481(17) Uani d . 1 . . C H26A .7580 -.8249 .4210 .058 Uiso calc R 1 . . H C27 .8545(7) -.7099(7) .4954(4) .0547(19) Uani d . 1 . . C H27A .8931 -.7606 .5283 .066 Uiso calc R 1 . . H C28 .8744(6) -.5983(6) .5081(3) .0468(17) Uani d . 1 . . C H28A .9258 -.5709 .5508 .056 Uiso calc R 1 . . H C29 .8185(5) -.5232(6) .4576(3) .0387(14) Uani d . 1 . . C H29A .8350 -.4463 .4671 .046 Uiso calc R 1 . . H C30 .5772(5) -.3516(5) .4674(3) .0381(14) Uani d . 1 . . C H30A .5745 -.4297 .4700 .046 Uiso calc R 1 . . H C31 .5541(6) -.2874(6) .5259(3) .0487(17) Uani d . 1 . . C H31A .5349 -.3221 .5658 .058 Uiso calc R 1 . . H C32 .5599(6) -.1726(6) .5244(3) .0430(15) Uani d . 1 . . C H32A .5472 -.1275 .5636 .052 Uiso calc R 1 . . H C33 .5860(6) -.1243(5) .4614(3) .0402(14) Uani d . 1 . . C H33A .5879 -.0465 .4573 .048 Uiso calc R 1 . . H C34 .6085(5) -.1958(5) .4060(3) .0381(14) Uani d . 1 . . C H34A .6287 -.1636 .3654 .046 Uiso calc R 1 . . H N5 .5552(6) .0687(5) .3194(3) .0566(16) Uani d . 1 . . N C35 .6524(7) .0423(6) .2910(4) .0524(18) Uani d . 1 . . C H35A .7114 -.0026 .3172 .063 Uiso calc R 1 . . H C36 .6696(7) .0781(6) .2250(4) .0540(18) Uani d . 1 . . C H36A .7394 .0595 .2076 .065 Uiso calc R 1 . . H C37 .5795(8) .1435(6) .1844(4) .057(2) Uani d . 1 . . C H37A .5880 .1687 .1394 .068 Uiso calc R 1 . . H C38 .4789(7) .1693(6) .2124(4) .0526(18) Uani d . 1 . . C H38A .4169 .2117 .1867 .063 Uiso calc R 1 . . H C39 .4717(7) .1313(6) .2792(4) .0577(19) Uani d . 1 . . C H39A .4034 .1505 .2980 .069 Uiso calc R 1 . . H C40 1.0575(8) -.5946(7) .0229(5) .071(2) Uani d U 1 . . C C41 1.0907(7) -.4973(7) .0666(5) .064(2) Uani d . 1 . . C C42 1.0300(9) -.4021(7) .0413(5) .075(3) Uani d . 1 . . C C43 .9182(9) -.0681(8) .4554(7) .084(3) Uani d . 1 . . C C44 .9980(10) -.0077(10) .4252(5) .089(3) Uani d . 1 . . C C45 1.0811(9) .0601(10) .4719(7) .093(3) Uani d . 1 . . C 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 U .02998(16) .02591(17) .03069(16) .00621(12) .00760(13) .00287(11) Gd .02113(14) .02938(16) .02371(15) .00394(11) .00331(11) .00454(10) Cl1 .0301(7) .0462(9) .0379(8) -.0064(6) .0038(6) .0135(6) Cl2 .0290(7) .0503(9) .0341(7) -.0053(6) .0037(6) -.0005(6) Cl3 .0393(8) .0371(8) .0458(8) -.0004(6) .0002(7) -.0006(6) Cl4 .0515(9) .0432(9) .0460(9) .0058(7) .0236(7) .0008(7) O1 .0193(18) .044(2) .037(2) .0043(17) .0025(17) .0010(17) O2 .0254(19) .031(2) .0277(19) .0039(16) .0021(16) .0005(15) O3 .0218(18) .039(2) .033(2) .0059(16) .0120(16) .0097(16) O4 .0276(19) .029(2) .0282(19) .0070(16) .0085(16) .0097(15) O5 .039(2) .035(2) .042(2) .0061(18) .0078(19) .0086(18) N1 .026(2) .040(3) .033(3) .012(2) .001(2) .002(2) N2 .028(2) .055(3) .028(2) .014(2) .009(2) .008(2) N3 .033(3) .036(3) .028(2) .010(2) .005(2) .005(2) N4 .037(3) .029(3) .036(3) .006(2) .014(2) .0066(19) C1 .021(3) .049(4) .034(3) .008(3) .003(2) .006(3) C2 .022(3) .029(3) .033(3) .001(2) .004(2) .003(2) C3 .029(3) .028(3) .023(3) -.001(2) .001(2) .001(2) C4 .027(3) .028(3) .032(3) .003(2) .009(2) .005(2) C5 .035(3) .033(3) .033(3) -.002(2) .010(3) .000(2) C6 .043(3) .039(3) .026(3) .000(3) .003(3) .001(2) C7 .034(3) .039(3) .033(3) -.003(3) -.003(3) .010(2) C8 .030(3) .030(3) .029(3) .003(2) .010(2) .001(2) C9 .027(3) .088(6) .045(4) .024(3) .002(3) -.005(4) C10 .098(6) .098(7) .123(7) .026(5) -.025(6) .034(6) C11 .052(4) .114(6) .072(5) .018(4) .008(4) -.017(5) C12 .029(3) .130(8) .050(4) .011(4) .006(3) .002(4) C13 .027(3) .041(4) .049(4) .008(3) .017(3) .014(3) C14 .027(3) .027(3) .026(3) .005(2) .006(2) .003(2) C15 .024(3) .029(3) .024(3) -.003(2) .001(2) .000(2) C16 .030(3) .031(3) .026(3) .002(2) .004(2) .008(2) C17 .041(3) .035(3) .030(3) .010(3) .005(3) .010(2) C18 .053(4) .039(4) .034(3) .007(3) .018(3) .017(3) C19 .031(3) .037(3) .027(3) .004(2) .010(2) .004(2) C20 .034(3) .040(3) .029(3) .010(3) .004(3) .008(2) C21 .040(4) .096(6) .037(4) .028(4) .018(3) .022(4) C22 .064(5) .097(8) .112(8) .005(5) .027(5) .035(6) C23 .050(5) .168(11) .080(6) .042(6) .033(5) .026(6) C24 .072(5) .138(7) .048(4) .017(5) .029(4) .003(4) C25 .044(4) .044(4) .037(3) .006(3) .003(3) .008(3) C26 .061(4) .041(4) .043(4) .019(3) .008(3) .011(3) C27 .057(4) .063(5) .050(4) .028(4) .016(4) .023(4) C28 .041(4) .075(5) .024(3) .015(3) .003(3) .009(3) C29 .036(3) .048(4) .033(3) .010(3) .006(3) .004(3) C30 .044(3) .035(3) .040(3) .009(3) .016(3) .008(3) C31 .055(4) .056(4) .043(4) .017(3) .027(3) .013(3) C32 .053(4) .044(4) .035(3) .014(3) .015(3) .003(3) C33 .051(4) .032(3) .039(3) .008(3) .013(3) .000(3) C34 .040(3) .043(4) .035(3) .000(3) .016(3) .009(3) N5 .063(4) .060(4) .052(3) .008(3) .021(3) .019(3) C35 .048(4) .051(4) .059(4) .004(3) .010(4) .014(3) C36 .050(4) .052(4) .065(5) -.011(3) .027(4) -.010(4) C37 .086(6) .045(4) .041(4) -.027(4) .019(4) .002(3) C38 .063(5) .044(4) .047(4) .002(3) .002(4) .009(3) C39 .065(5) .058(5) .057(4) .020(4) .025(4) .011(3) C40 .085(5) .057(5) .097(5) .024(4) .070(5) .030(4) C41 .071(5) .047(5) .087(6) .007(4) .049(5) .008(4) C42 .103(7) .047(5) .095(7) -.006(5) .072(6) .005(4) C43 .078(7) .049(5) .116(9) .018(5) -.001(6) -.017(5) C44 .061(6) .107(8) .091(7) .046(6) -.005(6) -.010(6) C45 .068(6) .097(8) .111(9) .003(6) .005(6) .038(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 U O5 2 1.780(4) ? U O5 . 1.780(4) yes U Cl4 2 2.6501(15) ? U Cl3 . 2.6861(15) yes U Cl4 . 2.6501(15) yes U Cl3 2 2.6862(15) ? Gd O1 . 2.601(4) yes Gd O2 . 2.302(3) yes Gd O3 . 2.635(3) yes Gd O4 . 2.298(3) yes Gd N3 . 2.620(4) yes Gd N4 . 2.609(4) yes Gd Cl1 . 2.6695(14) yes Gd Cl2 . 2.6869(14) yes O1 C2 . 1.370(6) ? O1 C1 . 1.454(6) ? O2 C3 . 1.309(6) ? O2 N1 . 2.609(5) ? O3 C14 . 1.383(6) ? O3 C13 . 1.448(6) ? O4 C15 . 1.330(6) ? O4 N2 . 2.592(6) ? N1 C8 . 1.285(7) ? N1 C9 . 1.481(7) ? N2 C20 . 1.292(7) ? N2 C21 . 1.483(7) ? N3 C29 . 1.328(7) ? N3 C25 . 1.342(8) ? N4 C34 . 1.333(7) ? N4 C30 . 1.344(7) ? C2 C7 . 1.366(8) ? C2 C3 . 1.435(7) ? C3 C4 . 1.409(7) ? C4 C5 . 1.423(7) ? C4 C8 . 1.431(7) ? C5 C6 . 1.372(8) ? C6 C7 . 1.392(8) ? C9 C12 . 1.460(9) ? C9 C11 . 1.472(7) ? C9 C10 . 1.567(8) ? C14 C19 . 1.373(7) ? C14 C15 . 1.403(7) ? C15 C16 . 1.422(7) ? C16 C17 . 1.406(7) ? C16 C20 . 1.431(8) ? C17 C18 . 1.362(8) ? C18 C19 . 1.405(8) ? C21 C23 . 1.472(10) ? C21 C24 . 1.493(10) ? C21 C22 . 1.600(12) ? C25 C26 . 1.390(8) ? C26 C27 . 1.399(10) ? C27 C28 . 1.342(10) ? C28 C29 . 1.392(8) ? C30 C31 . 1.383(8) ? C31 C32 . 1.364(9) ? C32 C33 . 1.414(8) ? C33 C34 . 1.384(8) ? N5 C39 . 1.336(9) ? N5 C35 . 1.337(9) ? C35 C36 . 1.376(10) ? C36 C37 . 1.403(10) ? C37 C38 . 1.364(10) ? C38 C39 . 1.369(10) ? C40 C41 . 1.388(12) ? C40 C42 2_745 1.390(13) ? C41 C42 . 1.381(11) ? C42 C40 2_745 1.390(13) ? C43 C44 . 1.353(15) ? C43 C45 2_756 1.365(14) ? C44 C45 . 1.363(14) ? C45 C43 2_756 1.365(14) ? _cod_database_code 2011839