#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200333.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_2200333 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m176 _journal_page_last m178 _publ_section_title ; Bis[(\m-1,3-diphenylpropane-1,3-dionato-O,O':O')dimethylthallium], [(CH~3~)~2~Tl(bzbz)]~2~ ; loop_ _publ_author_name 'Britton, Doyle' _chemical_formula_moiety 'C34 H34 O4 Tl2' _chemical_formula_sum 'C34 H34 O4 Tl2' _chemical_formula_iupac '[Tl2 (C H3)4 (C15 H11 O2)2]' _chemical_formula_weight 915.35 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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' '-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 14.0160(7) _cell_length_b 38.4862(12) _cell_length_c 17.2175(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9287.5(6) _cell_formula_units_Z 12 _cell_measurement_temperature 174(2) _exptl_crystal_density_diffrn 1.964 _diffrn_ambient_temperature 174(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 Tl1 -.07159(2) 1.017789(9) .403929(19) .02174(11) Uani d . 1 . . Tl C11 -.1796(7) 1.0401(3) .4747(6) .038(3) Uani d . 1 . . C H11A -.1525 1.0582 .5059 .057 Uiso calc R 1 . . H H11B -.2062 1.0225 .5079 .057 Uiso calc R 1 . . H H11C -.2290 1.0495 .4424 .057 Uiso calc R 1 . . H C12 .0392(8) 1.0043(3) .3244(6) .034(2) Uani d . 1 . . C H12A .0950 1.0179 .3353 .051 Uiso calc R 1 . . H H12B .0183 1.0088 .2722 .051 Uiso calc R 1 . . H H12C .0542 .9800 .3297 .051 Uiso calc R 1 . . H O101 -.1734(4) .97419(17) .3376(4) .0265(14) Uani d . 1 . . O O102 -.0627(4) .96556(16) .4847(4) .0254(14) Uani d . 1 . . O C101 -.1620(6) .9421(2) .3364(5) .0204(18) Uani d . 1 . . C C102 -.0730(6) .9344(2) .4628(5) .0207(18) Uani d . 1 . . C C103 -.1162(7) .9222(2) .3940(5) .026(2) Uani d . 1 . . C H10A -.1143 .8984 .3858 .031 Uiso calc R 1 . . H C104 -.2041(6) .9221(2) .2698(5) .0225(19) Uani d . 1 . . C C105 -.2827(7) .9360(3) .2317(5) .028(2) Uani d . 1 . . C H10B -.3081 .9570 .2482 .034 Uiso calc R 1 . . H C106 -.3233(8) .9189(3) .1694(6) .037(2) Uani d . 1 . . C H10C -.3774 .9280 .1456 .045 Uiso calc R 1 . . H C107 -.2840(7) .8882(3) .1422(6) .035(2) Uani d . 1 . . C H10D -.3099 .8769 .0994 .042 Uiso calc R 1 . . H C108 -.2059(9) .8748(3) .1799(6) .043(3) Uani d . 1 . . C H10E -.1788 .8542 .1624 .052 Uiso calc R 1 . . H C109 -.1672(8) .8916(3) .2433(6) .037(2) Uani d . 1 . . C H10F -.1149 .8819 .2684 .044 Uiso calc R 1 . . H C110 -.0394(6) .9070(2) .5181(5) .0208(18) Uani d . 1 . . C C111 -.0603(7) .9087(3) .5968(5) .030(2) Uani d . 1 . . C H11D -.0967 .9270 .6158 .036 Uiso calc R 1 . . H C112 -.0275(8) .8835(3) .6473(6) .039(3) Uani d . 1 . . C H11E -.0434 .8847 .6997 .047 Uiso calc R 1 . . H C113 .0284(9) .8565(3) .6207(6) .039(3) Uani d . 1 . . C H11F .0508 .8399 .6552 .047 Uiso calc R 1 . . H C114 .0513(7) .8543(3) .5422(6) .033(2) Uani d . 1 . . C H11G .0896 .8363 .5241 .040 Uiso calc R 1 . . H C115 .0165(6) .8790(2) .4918(5) .0227(19) Uani d . 1 . . C H11H .0303 .8772 .4391 .027 Uiso calc R 1 . . H Tl2 .45666(2) .815981(9) .589562(18) .02148(11) Uani d . 1 . . Tl C21 .5650(7) .8043(3) .6726(5) .032(2) Uani d . 1 . . C H21A .5411 .8086 .7240 .048 Uiso calc R 1 . . H H21B .6196 .8188 .6633 .048 Uiso calc R 1 . . H H21C .5831 .7804 .6679 .048 Uiso calc R 1 . . H C22 .3427(7) .8195(3) .5090(6) .036(2) Uani d . 1 . . C H22A .2852 .8258 .5358 .054 Uiso calc R 1 . . H H22B .3339 .7974 .4840 .054 Uiso calc R 1 . . H H22C .3573 .8368 .4706 .054 Uiso calc R 1 . . H O201 .3772(5) .85847(16) .6733(4) .0257(14) Uani d . 1 . . O O202 .5195(4) .87196(16) .5467(4) .0250(14) Uani d . 1 . . O C201 .3553(6) .8894(2) .6569(5) .0212(18) Uani d . 1 . . C C202 .4730(6) .9000(2) .5471(5) .0203(18) Uani d . 1 . . C C203 .3950(6) .9089(2) .5951(5) .0217(19) Uani d . 1 . . C H20A .3662 .9302 .5849 .026 Uiso calc R 1 . . H C204 .2804(6) .9066(2) .7072(5) .0205(18) Uani d . 1 . . C C205 .2178(7) .8855(2) .7475(6) .030(2) Uani d . 1 . . C H20B .2231 .8615 .7431 .036 Uiso calc R 1 . . H C206 .1474(8) .8995(3) .7942(6) .038(3) Uani d . 1 . . C H20C .1049 .8849 .8198 .046 Uiso calc R 1 . . H C207 .1400(7) .9349(3) .8031(6) .033(2) Uani d . 1 . . C H20D .0935 .9443 .8353 .040 Uiso calc R 1 . . H C208 .2026(8) .9564(3) .7634(6) .035(2) Uani d . 1 . . C H20E .1982 .9804 .7689 .042 Uiso calc R 1 . . H C209 .2721(7) .9421(3) .7153(5) .031(2) Uani d . 1 . . C H20F .3135 .9566 .6884 .037 Uiso calc R 1 . . H C210 .5048(7) .9278(2) .4924(5) .027(2) Uani d . 1 . . C C211 .4405(9) .9452(3) .4454(6) .040(3) Uani d . 1 . . C H21D .3759 .9398 .4476 .048 Uiso calc R 1 . . H C212 .4731(12) .9708(3) .3948(7) .060(4) Uani d . 1 . . C H21E .4303 .9819 .3617 .072 Uiso calc R 1 . . H C213 .5672(15) .9797(3) .3934(9) .076(6) Uani d . 1 . . C H21F .5879 .9974 .3606 .092 Uiso calc R 1 . . H C214 .6322(11) .9628(3) .4405(8) .059(4) Uani d . 1 . . C H21G .6964 .9690 .4396 .071 Uiso calc R 1 . . H C215 .6006(8) .9366(3) .4889(6) .038(3) Uani d . 1 . . C H21H .6443 .9247 .5197 .046 Uiso calc R 1 . . H Tl3 .64865(3) .853144(9) .42942(2) .02595(11) Uani d . 1 . . Tl C31 .5560(9) .8683(3) .3396(6) .042(3) Uani d . 1 . . C H31A .5861 .8643 .2904 .063 Uiso calc R 1 . . H H31B .5416 .8926 .3448 .063 Uiso calc R 1 . . H H31C .4981 .8551 .3427 .063 Uiso calc R 1 . . H C32 .7529(7) .8460(3) .5174(6) .038(3) Uani d . 1 . . C H32A .8118 .8387 .4942 .057 Uiso calc R 1 . . H H32B .7314 .8286 .5532 .057 Uiso calc R 1 . . H H32C .7625 .8675 .5446 .057 Uiso calc R 1 . . H O301 .7118(5) .80958(17) .3373(4) .0334(16) Uani d . 1 . . O O302 .5710(4) .79868(16) .4646(4) .0269(14) Uani d . 1 . . O C301 .7197(6) .7774(2) .3461(5) .0229(19) Uani d . 1 . . C C302 .6123(6) .7686(2) .4620(5) .0220(19) Uani d . 1 . . C C303 .6806(7) .7578(3) .4080(5) .026(2) Uani d . 1 . . C H30A .7030 .7352 .4133 .032 Uiso calc R 1 . . H C304 .7817(6) .7589(2) .2871(5) .0234(19) Uani d . 1 . . C C305 .8427(6) .7793(3) .2411(5) .027(2) Uani d . 1 . . C H30B .8430 .8033 .2474 .032 Uiso calc R 1 . . H C306 .9022(7) .7643(3) .1870(6) .035(2) Uani d . 1 . . C H30C .9439 .7780 .1584 .042 Uiso calc R 1 . . H C307 .8995(8) .7289(3) .1756(6) .040(3) Uani d . 1 . . C H30D .9385 .7189 .1381 .048 Uiso calc R 1 . . H C308 .8392(7) .7081(3) .2192(6) .033(2) Uani d . 1 . . C H30E .8382 .6842 .2118 .039 Uiso calc R 1 . . H C309 .7804(7) .7234(3) .2742(5) .027(2) Uani d . 1 . . C H30F .7391 .7096 .3030 .033 Uiso calc R 1 . . H C310 .5823(6) .7430(2) .5224(5) .0230(19) Uani d . 1 . . C C311 .4874(6) .7329(2) .5294(5) .025(2) Uani d . 1 . . C H31D .4419 .7420 .4957 .030 Uiso calc R 1 . . H C312 .4605(7) .7098(3) .5853(6) .031(2) Uani d . 1 . . C H31E .3968 .7032 .5890 .037 Uiso calc R 1 . . H C313 .5256(8) .6961(3) .6363(6) .032(2) Uani d . 1 . . C H31F .5061 .6803 .6741 .038 Uiso calc R 1 . . H C314 .6204(7) .7058(3) .6309(5) .029(2) Uani d . 1 . . C H31G .6649 .6968 .6655 .034 Uiso calc R 1 . . H C315 .6489(7) .7289(3) .5740(5) .028(2) Uani d . 1 . . C H31H .7128 .7352 .5701 .034 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 Tl1 .01876(18) .02276(19) .02369(19) .00087(13) -.00128(12) -.00216(13) C11 .029(6) .042(6) .044(6) .008(5) .003(5) -.013(5) C12 .038(6) .035(6) .030(5) -.004(5) .008(4) -.006(4) O101 .023(3) .030(4) .026(3) -.003(3) -.006(3) -.004(3) O102 .025(3) .024(3) .027(3) .001(3) .001(3) .000(3) C101 .015(4) .027(5) .020(4) -.004(4) -.001(3) .004(4) C102 .012(4) .032(5) .018(4) .004(4) -.001(3) -.003(4) C103 .032(5) .018(4) .027(5) -.002(4) -.005(4) -.005(4) C104 .016(4) .023(5) .029(5) .000(3) -.002(4) .002(4) C105 .023(5) .034(5) .028(5) .002(4) -.005(4) -.002(4) C106 .040(6) .042(6) .030(6) .001(5) -.015(5) -.003(5) C107 .029(6) .047(6) .028(5) -.003(5) -.011(4) -.006(5) C108 .058(8) .043(7) .028(6) .004(6) -.011(5) -.007(5) C109 .036(6) .044(6) .030(5) .004(5) -.010(4) -.007(5) C110 .013(4) .023(4) .027(5) -.007(4) .001(3) .001(4) C111 .038(6) .032(5) .019(5) -.005(4) .003(4) -.001(4) C112 .051(7) .047(7) .018(5) -.011(5) .002(4) .004(4) C113 .051(7) .037(6) .030(6) -.005(5) -.005(5) .012(5) C114 .034(6) .029(5) .037(6) -.002(4) -.010(4) .009(4) C115 .018(5) .033(5) .017(4) -.003(4) -.001(3) -.001(4) Tl2 .01980(19) .02310(19) .02154(18) -.00087(14) .00190(12) -.00050(13) C21 .034(6) .040(6) .021(5) .005(4) .004(4) .001(4) C22 .031(6) .034(6) .043(6) -.009(5) .006(5) -.004(5) O201 .031(4) .022(3) .025(3) .004(3) .004(3) .002(3) O202 .017(3) .028(4) .029(3) -.002(3) .000(3) .007(3) C201 .023(5) .026(5) .015(4) -.003(4) -.007(3) .002(3) C202 .017(4) .019(5) .024(5) -.004(4) .002(3) -.002(4) C203 .012(4) .027(5) .026(5) .006(4) .005(3) .005(4) C204 .018(4) .027(5) .016(4) .003(4) .003(3) .004(3) C205 .029(5) .027(5) .036(5) .004(4) .009(4) .007(4) C206 .034(6) .036(6) .045(6) .001(5) .021(5) .006(5) C207 .030(5) .039(6) .030(5) .019(5) .011(4) .010(4) C208 .043(6) .029(5) .032(6) .009(5) .008(5) -.002(4) C209 .034(6) .032(5) .026(5) .000(4) .007(4) .006(4) C210 .034(5) .025(5) .022(5) -.002(4) .011(4) -.005(4) C211 .048(7) .035(6) .039(6) .002(5) .012(5) .003(5) C212 .095(12) .045(7) .039(7) .005(8) .020(7) .016(6) C213 .140(17) .030(7) .059(9) -.027(9) .052(10) .009(6) C214 .072(10) .048(8) .056(8) -.031(7) .046(8) -.019(7) C215 .036(6) .036(6) .043(6) -.014(5) .019(5) -.013(5) Tl3 .02336(19) .0245(2) .0300(2) -.00162(14) .00578(14) -.00087(14) C31 .052(7) .042(6) .031(6) .005(5) .007(5) .000(5) C32 .026(5) .043(6) .046(6) -.007(5) .007(5) -.009(5) O301 .040(4) .028(4) .032(4) .004(3) .013(3) .000(3) O302 .019(3) .028(4) .034(4) .002(3) .004(3) .005(3) C301 .017(4) .027(5) .025(5) .004(4) .001(3) .002(4) C302 .017(4) .024(5) .024(5) .002(4) -.003(4) -.006(4) C303 .021(5) .026(5) .032(5) .006(4) .007(4) .002(4) C304 .018(4) .034(5) .018(4) .005(4) .000(3) -.002(4) C305 .024(5) .036(5) .022(5) .000(4) .002(4) .001(4) C306 .031(6) .041(6) .033(6) .002(5) .003(4) .005(5) C307 .042(6) .057(7) .021(5) .026(5) .009(4) .003(5) C308 .042(6) .027(5) .029(5) .012(4) .006(4) -.002(4) C309 .023(5) .034(5) .025(5) .003(4) .008(4) .000(4) C310 .025(5) .022(5) .022(5) .003(4) .004(4) -.007(4) C311 .017(4) .034(5) .023(5) .000(4) -.002(4) -.006(4) C312 .021(5) .041(6) .031(5) -.003(4) .007(4) -.006(4) C313 .042(6) .027(5) .027(5) -.003(4) .008(4) .008(4) C314 .032(6) .033(5) .021(5) .007(4) -.005(4) -.003(4) C315 .020(5) .035(6) .030(5) .005(4) .001(4) -.003(4) 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 Tl1 C11 . 2.125(10) y Tl1 C12 . 2.136(10) y Tl1 O102 . 2.448(6) y Tl1 O101 . 2.482(6) y Tl1 O102 5_576 2.762(6) y C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? O101 C101 . 1.246(11) ? O102 C102 . 1.267(11) ? O102 Tl1 5_576 2.762(6) ? C101 C103 . 1.407(12) ? C101 C104 . 1.502(12) ? C102 C103 . 1.409(12) ? C102 C110 . 1.496(12) ? C103 H10A . .9300 ? C104 C109 . 1.360(13) ? C104 C105 . 1.389(12) ? C105 C106 . 1.382(13) ? C105 H10B . .9300 ? C106 C107 . 1.383(15) ? C106 H10C . .9300 ? C107 C108 . 1.372(15) ? C107 H10D . .9300 ? C108 C109 . 1.380(14) ? C108 H10E . .9300 ? C109 H10F . .9300 ? C110 C111 . 1.388(12) ? C110 C115 . 1.407(13) ? C111 C112 . 1.380(14) ? C111 H11D . .9300 ? C112 C113 . 1.379(16) ? C112 H11E . .9300 ? C113 C114 . 1.391(16) ? C113 H11F . .9300 ? C114 C115 . 1.379(13) ? C114 H11G . .9300 ? C115 H11H . .9300 ? Tl2 C22 . 2.120(11) y Tl2 C21 . 2.133(10) y Tl2 O202 . 2.441(6) y Tl2 O201 . 2.447(6) y Tl2 O302 . 2.764(6) y C21 H21A . .9600 ? C21 H21B . .9600 ? C21 H21C . .9600 ? C22 H22A . .9600 ? C22 H22B . .9600 ? C22 H22C . .9600 ? O201 C201 . 1.260(10) ? O202 C202 . 1.262(11) ? C201 C203 . 1.415(12) ? C201 C204 . 1.514(12) ? C202 C203 . 1.412(12) ? C202 C210 . 1.492(12) ? C203 H20A . .9300 ? C204 C209 . 1.378(13) ? C204 C205 . 1.382(13) ? C205 C206 . 1.382(14) ? C205 H20B . .9300 ? C206 C207 . 1.374(14) ? C206 H20C . .9300 ? C207 C208 . 1.387(14) ? C207 H20D . .9300 ? C208 C209 . 1.392(14) ? C208 H20E . .9300 ? C209 H20F . .9300 ? C210 C211 . 1.384(15) ? C210 C215 . 1.387(15) ? C211 C212 . 1.393(16) ? C211 H21D . .9300 ? C212 C213 . 1.36(2) ? C212 H21E . .9300 ? C213 C214 . 1.38(2) ? C213 H21F . .9300 ? C214 C215 . 1.380(16) ? C214 H21G . .9300 ? C215 H21H . .9300 ? Tl3 C31 . 2.102(11) y Tl3 C32 . 2.122(11) y Tl3 O302 . 2.439(6) y Tl3 O301 . 2.472(6) y Tl3 O202 . 2.808(6) y C31 H31A . .9600 ? C31 H31B . .9600 ? C31 H31C . .9600 ? C32 H32A . .9600 ? C32 H32B . .9600 ? C32 H32C . .9600 ? O301 C301 . 1.253(11) ? O302 C302 . 1.295(11) ? C301 C303 . 1.415(13) ? C301 C304 . 1.515(12) ? C302 C303 . 1.399(13) ? C302 C310 . 1.492(13) ? C303 H30A . .9300 ? C304 C309 . 1.383(13) ? C304 C305 . 1.404(13) ? C305 C306 . 1.376(14) ? C305 H30B . .9300 ? C306 C307 . 1.377(15) ? C306 H30C . .9300 ? C307 C308 . 1.385(15) ? C307 H30D . .9300 ? C308 C309 . 1.386(13) ? C308 H30E . .9300 ? C309 H30F . .9300 ? C310 C311 . 1.390(13) ? C310 C315 . 1.400(13) ? C311 C312 . 1.364(14) ? C311 H31D . .9300 ? C312 C313 . 1.371(14) ? C312 H31E . .9300 ? C313 C314 . 1.384(14) ? C313 H31F . .9300 ? C314 C315 . 1.382(14) ? C314 H31G . .9300 ? C315 H31H . .9300 ? _cod_database_code 2200333