#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007254.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_2007254 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 625 _journal_page_last 627 _publ_section_title ; Bis(2,6-di-tert-butyl-4-methylphenolato-O)(\h^5^- methylcyclopentadienyl)(tetrahydrofuran-O)ytterbium ; loop_ _publ_author_name 'Yao, Yingming ' 'Shen, Qi' 'Sun, Jie' 'Xue, Feng' _chemical_formula_moiety 'C40 H61 O3 Yb1' _chemical_formula_sum 'C40 H61 O3 Yb1' _chemical_formula_weight 762.96 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,1/2+y,1/2-z' '-x,-y,-z' '+x,1/2-y,1/2+z' _cell_length_a 12.206(5) _cell_length_b 15.259(3) _cell_length_c 20.718(8) _cell_angle_alpha 90 _cell_angle_beta 100.51(3) _cell_angle_gamma 90 _cell_volume 3794(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.336 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .029 _refine_ls_wR_factor_obs .039 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_calc_attached_atom _atom_site_type_symbol Yb .23101(2) .09333(2) .803010(10) .02985(10) Uij ? ? Yb O1 .2864(3) .1859(3) .8724(2) .0380(10) Uij ? ? O O2 .0702(3) .1274(2) .7582(2) .0300(10) Uij ? ? O O3 .1508(3) -.0206(3) .8519(2) .0420(10) Uij ? ? O C1 .3091(5) .2591(4) .9100(3) .035(2) Uij ? ? C C2 .3183(5) .3420(4) .8814(3) .037(2) Uij ? ? C C3 .3338(6) .4148(4) .9235(3) .047(2) Uij ? ? C C4 .3459(6) .4087(5) .9902(3) .049(2) Uij ? ? C C5 .3423(5) .3273(5) 1.0164(3) .040(2) Uij ? ? C C6 .3241(5) .2506(4) .9795(3) .035(2) Uij ? ? C C7 .3625(7) .4900(5) 1.0325(3) .068(3) Uij ? ? C C8 .3168(6) .3611(4) .8077(3) .043(2) Uij ? ? C C9 .4308(9) .3650(10) .7974(5) .183(6) Uij ? ? C C10 .266(2) .4453(9) .7854(5) .276(9) Uij ? ? C C11 .2600(10) .2950(8) .7602(4) .137(5) Uij ? ? C C12 .3194(5) .1609(4) 1.0129(3) .041(2) Uij ? ? C C13 .3422(6) .1684(5) 1.0887(3) .054(2) Uij ? ? C C14 .4068(6) .0988(5) .9955(3) .054(2) Uij ? ? C C15 .2005(6) .1232(4) .9948(3) .047(2) Uij ? ? C C16 -.0333(5) .1506(3) .7282(3) .028(2) Uij ? ? C C17 -.1105(5) .1871(4) .7644(3) .030(2) Uij ? ? C C18 -.2175(6) .2035(4) .7331(3) .045(2) Uij ? ? C C19 -.2542(5) .1899(4) .6660(4) .047(2) Uij ? ? C C20 -.1767(5) .1576(4) .6304(3) .041(2) Uij ? ? C C21 -.0670(5) .1386(4) .6596(3) .033(2) Uij ? ? C C22 -.3734(6) .2057(5) .6327(4) .069(3) Uij ? ? C C23 -.0823(5) .2053(4) .8392(3) .035(2) Uij ? ? C C24 -.0644(6) .1186(5) .8769(3) .053(2) Uij ? ? C C25 .0211(6) .2631(4) .8562(3) .048(2) Uij ? ? C C26 -.1772(6) .2554(5) .8640(3) .063(3) Uij ? ? C C27 .0109(6) .1016(4) .6152(3) .039(2) Uij ? ? C C28 -.0406(7) .1038(5) .5414(3) .061(2) Uij ? ? C C29 .0336(6) .0046(4) .6326(3) .048(2) Uij ? ? C C30 .1186(6) .1541(4) .6213(3) .049(2) Uij ? ? C C31 .0548(6) -.0689(5) .8165(3) .055(2) Uij ? ? C C32 .0105(8) -.1202(5) .8681(5) .081(3) Uij ? ? C C33 .1004(9) -.1166(5) .9285(4) .081(3) Uij ? ? C C34 .1991(7) -.0792(4) .9055(4) .059(2) Uij ? ? C C35 .3904(6) .0789(5) .7342(4) .058(3) Uij ? ? C C36 .3171(6) .0067(6) .7165(3) .056(2) Uij ? ? C C37 .3259(6) -.0488(5) .7688(3) .050(2) Uij ? ? C C38 .4045(6) -.0154(5) .8198(3) .051(2) Uij ? ? C C39 .4464(5) .0625(5) .7987(4) .052(2) Uij ? ? C C40 .5388(7) .1163(7) .8380(5) .091(3) Uij ? ? C H1 .3344 .4729 .9024 .0572 Uij ? ? H H2 .3521 .3225 1.0640 .0450 Uij ? ? H H3 .4330 .4874 1.0634 .0790 Uij ? ? H H4 .3654 .5416 1.0064 .0790 Uij ? ? H H5 .3049 .4970 1.0573 .0790 Uij ? ? H H6 .4730 .4073 .8279 .2257 Uij ? ? H H7 .4687 .3088 .8089 .2257 Uij ? ? H H8 .4385 .3798 .7550 .2257 Uij ? ? H H9 .2849 .4920 .8140 .2306 Uij ? ? H H10 .1774 .4389 .7885 .2306 Uij ? ? H H11 .2603 .4592 .7420 .2306 Uij ? ? H H12 .1839 .2863 .7629 .1423 Uij ? ? H H13 .2656 .3073 .7157 .1423 Uij ? ? H H14 .2960 .2362 .7696 .1423 Uij ? ? H H15 .3376 .1126 1.1089 .0618 Uij ? ? H H16 .4171 .1907 1.1041 .0618 Uij ? ? H H17 .2915 .2075 1.1031 .0618 Uij ? ? H H18 .4797 .1195 1.0105 .0622 Uij ? ? H H19 .4001 .0414 1.0152 .0622 Uij ? ? H H20 .3958 .0897 .9489 .0622 Uij ? ? H H21 .1947 .0666 1.0142 .0562 Uij ? ? H H22 .1788 .1163 .9479 .0562 Uij ? ? H H23 .1472 .1612 1.0091 .0562 Uij ? ? H H24 -.2725 .2261 .7585 .0524 Uij ? ? H H25 -.2010 .1467 .5835 .0468 Uij ? ? H H26 -.4172 .2270 .6633 .0801 Uij ? ? H H27 -.3784 .2455 .5974 .0801 Uij ? ? H H28 -.4074 .1506 .6153 .0801 Uij ? ? H H29 -.1275 .0832 .8663 .0595 Uij ? ? H H30 -.0010 .0889 .8651 .0595 Uij ? ? H H31 -.0480 .1296 .9231 .0595 Uij ? ? H H32 .0834 .2353 .8424 .0538 Uij ? ? H H33 .0402 .2716 .9031 .0538 Uij ? ? H H34 .0086 .3182 .8357 .0538 Uij ? ? H H35 -.1582 .2657 .9106 .0717 Uij ? ? H H36 -.1884 .3115 .8428 .0717 Uij ? ? H H37 -.2444 .2233 .8551 .0717 Uij ? ? H H38 -.0582 .1627 .5274 .0708 Uij ? ? H H39 -.1103 .0710 .5334 .0708 Uij ? ? H H40 .0071 .0789 .5152 .0708 Uij ? ? H H41 -.0347 -.0288 .6248 .0542 Uij ? ? H H42 .0825 -.0211 .6064 .0542 Uij ? ? H H43 .0671 -.0032 .6779 .0542 Uij ? ? H H44 .1675 .1286 .5954 .0581 Uij ? ? H H45 .1577 .1548 .6665 .0581 Uij ? ? H H46 .1032 .2128 .6078 .0606 Uij ? ? H H47 .0768 -.1078 .7844 .0677 Uij ? ? H H48 -.0007 -.0299 .7933 .0677 Uij ? ? H H49 -.0602 -.0952 .8747 .0904 Uij ? ? H H50 -.0081 -.1801 .8524 .0904 Uij ? ? H H51 .1160 -.1749 .9472 .0917 Uij ? ? H H52 .0784 -.0811 .9621 .0917 Uij ? ? H H53 .2459 -.1243 .8909 .0747 Uij ? ? H H54 .2489 -.0478 .9405 .0606 Uij ? ? H H55 .4089 .1197 .7026 .0761 Uij ? ? H H56 .2767 -.0071 .6724 .0603 Uij ? ? H H57 .2936 -.1070 .7672 .0649 Uij ? ? H H58 .4325 -.0467 .8608 .0606 Uij ? ? H H59 .5540 .1671 .8135 .1011 Uij ? ? H H60 .6085 .0846 .8497 .1011 Uij ? ? H H61 .5208 .1377 .8789 .1011 Uij ? ? 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 _atom_site_aniso_type_symbol Yb .0233(2) .0374(2) .0298(2) .00100(10) .00730(10) -.00390(10) Yb O1 .034(3) .047(2) .032(2) .001(2) .004(2) -.010(2) O O2 .025(3) .032(2) .033(2) .001(2) .002(2) -.002(2) O O3 .043(3) .040(2) .045(2) .000(2) .013(2) .000(2) O C1 .018(4) .053(4) .036(4) -.003(3) .007(3) -.010(3) C C2 .025(4) .055(4) .033(3) -.003(3) .007(3) -.004(3) C C3 .052(5) .044(4) .047(4) -.010(3) .013(3) -.008(3) C C4 .047(5) .065(5) .038(4) -.016(4) .011(3) -.019(3) C C5 .025(4) .063(5) .031(3) -.003(3) .003(3) -.012(3) C C6 .023(4) .054(4) .027(3) .000(3) .005(3) -.012(3) C C7 .089(6) .072(5) .044(4) -.015(5) .015(4) -.025(4) C C8 .046(5) .046(4) .038(4) -.006(3) .012(3) .000(3) C C9 .080(9) .41(2) .065(7) -.040(10) .033(6) .070(10) C C10 .66(4) .130(10) .031(6) .20(2) .040(10) .022(6) C C11 .210(10) .180(10) .024(4) -.140(10) .026(6) -.010(5) C C12 .032(4) .056(4) .034(3) .002(3) .005(3) -.001(3) C C13 .049(5) .077(5) .036(4) -.001(4) .008(3) -.004(3) C C14 .054(5) .068(5) .041(4) .016(4) .007(3) .002(3) C C15 .043(5) .057(4) .042(4) .003(4) .009(3) .000(3) C C16 .019(4) .030(3) .035(3) -.002(3) .005(3) .000(3) C C17 .021(4) .032(3) .038(3) -.002(3) .005(3) .00130 C C18 .041(5) .039(4) .056(4) -.004(3) .010(4) .00(3) C C19 .030(4) .042(4) .066(5) -.007(3) -.004(4) .03(3) C C20 .038(5) .042(4) .039(4) .003(3) .000(3) .01(3) C C21 .029(4) .026(3) .043(4) -.001(3) .007(3) .001(3) C C22 .043(5) .082(6) .075(5) .003(4) -.009(4) .006(4) C C23 .028(4) .044(4) .035(3) -.001(3) .010(3) -.008(3) C C24 .053(5) .068(5) .038(4) -.002(4) .014(3) .008(3) C C25 .046(5) .048(4) .051(4) -.005(4) .011(3) -.012(3) C C26 .048(5) .092(6) .052(4) .008(4) .014(4) -.022(4) C C27 .046(4) .040(4) .030(3) .006(3) .006(3) -.002(3) C C28 .076(6) .067(5) .039(4) .020(4) .009(4) -.014(3) C C29 .058(5) .041(4) .043(4) .001(3) .005(3) -.004(3) C C30 .058(5) .045(4) .052(4) -.003(4) .032(4) -.006(3) C C31 .053(5) .054(4) .058(4) -.014(4) .015(4) -.008(4) C C32 .089(7) .063(5) .098(7) -.019(5) .036(6) .016(5) C C33 .120(8) .066(5) .070(6) -.015(5) .050(6) .018(4) C C34 .073(6) .046(4) .055(4) .006(4) .005(4) .007(4) C C35 .047(5) .077(5) .060(5) .014(4) .036(4) .005(4) C C36 .040(5) .093(6) .037(4) .005(4) .015(3) -.028(4) C C37 .048(5) .053(4) .054(5) .011(4) .021(4) -.015(4) C C38 .044(5) .060(5) .051(4) .020(4) .014(4) .002(4) C C39 .017(4) .068(5) .071(5) .004(4) .012(4) -.009(4) C C40 .048(6) .131(8) .096(7) -.016(6) .024(5) -.031(6) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Yb O(1) . . 2.040(4) yes Yb O(2) . . 2.078(4) yes Yb O(3) . . 2.317(4) yes Yb C(35) . . 2.623(7) yes Yb C(36) . . 2.598(6) yes Yb C(37) . . 2.616(6) yes Yb C(38) . . 2.662(6) yes Yb C(39) . . 2.689(7) yes Yb Cp(centroid) . . 2.355(5) yes O(1) C(1) . . 1.361(7) yes O(2) C(16) . . 1.350(7) yes O(3) C(31) . . 1.464(8) yes O(3) C(34) . . 1.463(8) yes C(1) C(2) . . 1.410(8) no C(1) C(6) . . 1.423(8) no C(2) C(3) . . 1.403(8) no C(2) C(8) . . 1.552(8) no C(3) C(4) . . 1.366(9) no C(4) C(5) . . 1.360(9) no C(4) C(7) . . 1.510(9) no C(5) C(6) . . 1.394(8) no C(6) C(12) . . 1.540(8) no C(8) C(9) . . 1.450(10) no C(8) C(10) . . 1.470(10) no C(8) C(11) . . 1.490(10) no C(12) C(13) . . 1.548(8) no C(12) C(14) . . 1.520(9) no C(12) C(15) . . 1.542(9) no C(16) C(17) . . 1.421(8) no C(16) C(21) . . 1.417(8) no C(17) C(18) . . 1.371(9) no C(17) C(23) . . 1.550(8) no C(18) C(19) . . 1.398(10) no C(19) C(20) . . 1.391(9) no C(19) C(22) . . 1.511(10) no C(20) C(21) . . 1.396(9) no C(21) C(27) . . 1.545(8) no C(23) C(24) . . 1.532(9) no C(23) C(25) . . 1.527(9) no C(23) C(26) . . 1.551(9) no C(27) C(28) . . 1.544(9) no C(27) C(29) . . 1.537(8) no C(27) C(30) . . 1.525(9) no C(31) C(32) . . 1.500(10) no C(32) C(33) . . 1.510(10) no C(33) C(34) . . 1.490(10) no C(35) C(36) . . 1.420(10) no C(35) C(39) . . 1.409(10) no C(36) C(37) . . 1.365(10) no C(37) C(38) . . 1.387(9) no C(38) C(39) . . 1.395(10) no C(39) C(40) . . 1.510(10) no