data_2200809 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m578 _journal_page_last m580 _publ_section_title ; A solvated ytterbium diaryl: bis(1,1':3',1''-terphenyl-\kC^2'^)bis(tetrahydrofuran-\kO)ytterbium(II) ; loop_ _publ_author_name 'Niemeyer, Mark' _chemical_formula_moiety 'C44 H42 O2 Yb' _chemical_formula_sum 'C44 H42 O2 Yb' _chemical_formula_iupac '[Yb (C18 H13)2 (C4 H8 O)2]' _chemical_formula_weight 775.82 _chemical_melting_point '>378K (dec)' _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 9.754(3) _cell_length_b 11.9028(18) _cell_length_c 17.093(3) _cell_angle_alpha 75.923(14) _cell_angle_beta 74.367(18) _cell_angle_gamma 66.560(16) _cell_volume 1732.5(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.487 _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 Yb .128453(16) .213217(13) .259122(9) .02659(5) Uani d . 1 . . Yb C1 .2732(4) -.0095(3) .3107(2) .0256(6) Uani d . 1 . . C C2 .3852(4) -.0141(3) .3509(2) .0287(7) Uani d . 1 . . C C3 .5280(4) -.1113(4) .3482(2) .0364(8) Uani d . 1 . . C H3A .6010 -.1105 .3751 .063(16) Uiso calc R 1 . . H C4 .5617(4) -.2077(4) .3061(3) .0412(9) Uani d . 1 . . C H4A .6584 -.2725 .3036 .042(12) Uiso calc R 1 . . H C5 .4549(4) -.2097(3) .2679(2) .0370(8) Uani d . 1 . . C H5A .4778 -.2763 .2395 .056(14) Uiso calc R 1 . . H C6 .3124(4) -.1130(3) .2710(2) .0283(7) Uani d . 1 . . C C7 .3522(4) .0882(3) .3966(2) .0287(7) Uani d . 1 . . C C8 .2030(4) .1491(3) .4351(2) .0302(7) Uani d . 1 . . C H8A .1238 .1248 .4310 .018(8) Uiso calc R 1 . . H C9 .1671(4) .2444(4) .4792(2) .0372(8) Uani d . 1 . . C H9A .0647 .2840 .5049 .036(11) Uiso calc R 1 . . H C10 .2815(5) .2816(4) .4857(2) .0408(9) Uani d . 1 . . C H10A .2577 .3472 .5152 .058(15) Uiso calc R 1 . . H C11 .4301(5) .2220(4) .4487(2) .0403(9) Uani d . 1 . . C H11A .5088 .2460 .4538 .036(11) Uiso calc R 1 . . H C12 .4657(4) .1274(4) .4043(2) .0363(8) Uani d . 1 . . C H12A .5683 .0886 .3786 .056(14) Uiso calc R 1 . . H C13 .1976(4) -.1209(3) .2320(2) .0316(7) Uani d . 1 . . C C14 .2376(6) -.1708(4) .1595(3) .0438(10) Uani d . 1 . . C H14A .3421 -.2031 .1346 .039(12) Uiso calc R 1 . . H C15 .1293(7) -.1744(5) .1233(3) .0570(13) Uani d . 1 . . C H15A .1598 -.2093 .0742 .072(17) Uiso calc R 1 . . H C16 -.0233(7) -.1274(5) .1584(3) .0625(14) Uani d . 1 . . C H16A -.0983 -.1286 .1332 .063(15) Uiso calc R 1 . . H C17 -.0666(6) -.0779(5) .2314(3) .0569(12) Uani d . 1 . . C H17A -.1712 -.0455 .2562 .054(14) Uiso calc R 1 . . H C18 .0437(5) -.0764(3) .2675(3) .0383(8) Uani d . 1 . . C H18A .0136 -.0442 .3176 .039(11) Uiso calc R 1 . . H C19 -.1080(4) .3049(3) .1981(2) .0260(6) Uani d . 1 . . C C20 -.2430(4) .3638(3) .2519(2) .0261(6) Uani d . 1 . . C C21 -.3738(4) .4492(3) .2240(2) .0315(7) Uani d . 1 . . C H21A -.4618 .4871 .2623 .025(9) Uiso calc R 1 . . H C22 -.3758(4) .4788(3) .1409(2) .0355(8) Uani d . 1 . . C H22A -.4648 .5371 .1220 .054(14) Uiso calc R 1 . . H C23 -.2469(4) .4230(3) .0853(2) .0332(7) Uani d . 1 . . C H23A -.2478 .4429 .0281 .066(16) Uiso calc R 1 . . H C24 -.1153(4) .3372(3) .1132(2) .0275(7) Uani d . 1 . . C C25 -.2444(4) .3324(3) .3425(2) .0260(6) Uani d . 1 . . C C26 -.1791(4) .2095(3) .3781(2) .0308(7) Uani d . 1 . . C H26A -.1323 .1465 .3442 .064(16) Uiso calc R 1 . . H C27 -.1816(4) .1775(4) .4622(2) .0376(8) Uani d . 1 . . C H27A -.1387 .0931 .4854 .043(12) Uiso calc R 1 . . H C28 -.2460(4) .2681(4) .5121(2) .0403(9) Uani d . 1 . . C H28A -.2467 .2464 .5694 .058(14) Uiso calc R 1 . . H C29 -.3092(4) .3898(4) .4784(2) .0392(9) Uani d . 1 . . C H29A -.3520 .4522 .5126 .049(13) Uiso calc R 1 . . H C30 -.3113(4) .4229(3) .3944(2) .0331(7) Uani d . 1 . . C H30A -.3584 .5072 .3723 .024(9) Uiso calc R 1 . . H C31 .0220(4) .2804(3) .0518(2) .0286(7) Uani d . 1 . . C C32 .0613(4) .3466(3) -.0263(2) .0310(7) Uani d . 1 . . C H32A -.0052 .4281 -.0423 .026(10) Uiso calc R 1 . . H C33 .1955(5) .2940(4) -.0798(2) .0356(8) Uani d . 1 . . C H33A .2212 .3407 -.1314 .050(13) Uiso calc R 1 . . H C34 .2921(5) .1746(4) -.0589(2) .0389(9) Uani d . 1 . . C H34A .3841 .1390 -.0957 .047(13) Uiso calc R 1 . . H C35 .2533(5) .1068(4) .0167(2) .0391(8) Uani d . 1 . . C H35A .3187 .0243 .0312 .059(15) Uiso calc R 1 . . H C36 .1198(4) .1589(3) .0710(2) .0335(8) Uani d . 1 . . C H36A .0945 .1110 .1221 .047(13) Uiso calc R 1 . . H O41 .3565(3) .2210(2) .16402(16) .0387(6) Uani d . 1 . . O C42 .3605(5) .3178(4) .0936(2) .0419(9) Uani d . 1 . . C H42A .3403 .3968 .1117 .073(17) Uiso calc R 1 . . H H42B .2830 .3310 .0617 .057(14) Uiso calc R 1 . . H C43 .5180(6) .2732(5) .0425(3) .0542(12) Uani d . 1 . . C H43A .5555 .3426 .0185 .11(3) Uiso calc R 1 . . H H43B .5193 .2337 -.0026 .046(13) Uiso calc R 1 . . H C44 .6144(5) .1793(5) .1026(3) .0508(11) Uani d . 1 . . C H44A .7003 .1143 .0745 .076 Uiso calc R 1 . . H H44B .6550 .2201 .1302 .12(3) Uiso calc R 1 . . H C45 .5056(6) .1273(5) .1615(4) .083(2) Uani d . 1 . . C H45A .5085 .0530 .1439 .124 Uiso calc R 1 . . H H45B .5320 .1030 .2168 .13(3) Uiso calc R 1 . . H O51 .1239(3) .4153(2) .26762(17) .0343(6) Uani d . 1 . . O C52 -.0020(5) .5312(4) .2650(3) .0447(10) Uani d . 1 . . C H52A -.0994 .5179 .2739 .075(18) Uiso calc R 1 . . H H52B .0116 .5853 .2117 .048(13) Uiso calc R 1 . . H C53 .0017(7) .5861(5) .3337(4) .0671(15) Uani d . 1 . . C H53A -.0473 .5506 .3872 .101 Uiso calc R 1 . . H H53B -.0503 .6773 .3253 .067(16) Uiso calc R 1 . . H C54 .1702(6) .5513(4) .3300(3) .0545(12) Uani d . 1 . . C H54A .1933 .5284 .3860 .09(2) Uiso calc R 1 . . H H54B .2047 .6208 .3002 .073(17) Uiso calc R 1 . . H C55 .2461(5) .4413(4) .2841(3) .0430(9) Uani d . 1 . . C H55A .3128 .4612 .2320 .080(19) Uiso calc R 1 . . H H55B .3085 .3687 .3179 .070(17) 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 Yb .02586(8) .01942(7) .03254(8) -.00499(5) -.01025(5) -.00076(5) C1 .0254(15) .0193(14) .0272(16) -.0061(12) -.0047(12) .0014(12) C2 .0221(15) .0297(17) .0268(16) -.0060(13) -.0031(13) .0015(13) C3 .0262(17) .0346(19) .0363(19) -.0039(15) -.0051(15) .0027(15) C4 .0273(18) .0300(19) .045(2) .0043(15) -.0033(16) .0028(16) C5 .038(2) .0231(16) .0355(19) -.0010(15) .0008(16) -.0048(14) C6 .0306(17) .0215(15) .0233(15) -.0053(13) -.0003(13) .0009(12) C7 .0266(16) .0312(17) .0254(16) -.0095(14) -.0076(13) .0024(13) C8 .0254(16) .0389(19) .0276(16) -.0132(14) -.0053(13) -.0040(14) C9 .0339(19) .045(2) .0333(19) -.0151(17) -.0019(15) -.0112(16) C10 .041(2) .057(2) .0322(19) -.0237(19) -.0048(16) -.0123(18) C11 .038(2) .058(3) .0327(19) -.0240(19) -.0122(16) -.0042(17) C12 .0247(17) .050(2) .0329(18) -.0136(16) -.0076(14) -.0018(16) C13 .045(2) .0180(15) .0308(17) -.0122(14) -.0069(15) -.0002(13) C14 .060(3) .034(2) .036(2) -.0180(19) -.0022(19) -.0083(16) C15 .087(4) .051(3) .047(3) -.037(3) -.013(3) -.011(2) C16 .081(4) .059(3) .075(3) -.040(3) -.033(3) -.011(3) C17 .049(3) .053(3) .081(4) -.024(2) -.015(2) -.019(3) C18 .042(2) .0294(18) .047(2) -.0171(16) -.0033(17) -.0106(16) C19 .0261(15) .0231(15) .0293(17) -.0094(13) -.0061(13) -.0028(12) C20 .0261(15) .0230(15) .0302(16) -.0111(13) -.0067(13) -.0003(12) C21 .0252(16) .0264(16) .0393(19) -.0082(13) -.0062(14) -.0006(14) C22 .0290(17) .0325(18) .045(2) -.0094(15) -.0155(16) .0007(15) C23 .0384(19) .0326(18) .0356(19) -.0183(15) -.0155(15) .0010(14) C24 .0315(17) .0245(16) .0310(17) -.0150(14) -.0074(14) -.0019(13) C25 .0221(15) .0266(16) .0284(16) -.0112(13) -.0023(12) -.0011(13) C26 .0229(16) .0281(17) .0368(18) -.0090(13) -.0011(14) -.0018(14) C27 .0246(17) .038(2) .039(2) -.0099(15) -.0025(15) .0076(16) C28 .0327(19) .062(3) .0275(18) -.0231(18) -.0060(15) .0015(17) C29 .0342(19) .052(2) .0343(19) -.0190(18) .0006(16) -.0136(17) C30 .0312(17) .0333(18) .0335(18) -.0131(15) -.0015(14) -.0055(15) C31 .0364(18) .0298(17) .0259(16) -.0155(14) -.0087(14) -.0059(13) C32 .043(2) .0315(17) .0266(16) -.0205(16) -.0099(14) -.0028(13) C33 .051(2) .043(2) .0242(16) -.0289(18) -.0046(15) -.0060(15) C34 .046(2) .042(2) .0350(19) -.0215(18) .0023(17) -.0179(16) C35 .045(2) .0306(18) .041(2) -.0140(16) -.0011(17) -.0122(16) C36 .044(2) .0291(17) .0302(17) -.0175(16) -.0043(15) -.0047(14) O41 .0408(15) .0339(14) .0305(13) -.0096(12) -.0012(11) .0017(11) C42 .059(3) .036(2) .0296(19) -.0196(19) -.0104(18) .0030(15) C43 .058(3) .079(3) .034(2) -.041(3) -.006(2) .003(2) C44 .048(2) .051(3) .044(2) -.018(2) -.0001(19) .001(2) C45 .050(3) .053(3) .084(4) .005(2) .021(3) .019(3) O51 .0283(12) .0276(12) .0485(15) -.0060(10) -.0102(11) -.0120(11) C52 .0315(19) .0280(18) .074(3) -.0061(15) -.0156(19) -.0075(19) C53 .072(4) .049(3) .076(4) -.017(3) .005(3) -.030(3) C54 .078(3) .045(2) .055(3) -.025(2) -.029(3) -.010(2) C55 .037(2) .047(2) .053(2) -.0157(18) -.0166(19) -.0128(19) 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 Yb C1 . 2.521(3) y Yb C19 . 2.518(3) y Yb O41 . 2.396(3) y Yb O51 . 2.427(2) y Yb C8 . 3.127(3) y Yb C26 . 3.148(3) y C1 C2 . 1.417(5) y C1 C6 . 1.420(5) y C2 C3 . 1.411(5) ? C2 C7 . 1.487(5) ? C3 C4 . 1.383(6) ? C3 H3A . .9500 ? C4 C5 . 1.381(6) ? C4 H4A . .9500 ? C5 C6 . 1.406(5) ? C5 H5A . .9500 ? C6 C13 . 1.491(5) ? C7 C8 . 1.398(5) ? C7 C12 . 1.407(5) ? C8 C9 . 1.392(5) ? C8 H8A . .9500 ? C9 C10 . 1.391(5) ? C9 H9A . .9500 ? C10 C11 . 1.382(6) ? C10 H10A . .9500 ? C11 C12 . 1.388(6) ? C11 H11A . .9500 ? C12 H12A . .9500 ? C13 C18 . 1.391(5) ? C13 C14 . 1.397(5) ? C14 C15 . 1.379(7) ? C14 H14A . .9500 ? C15 C16 . 1.382(8) ? C15 H15A . .9500 ? C16 C17 . 1.400(7) ? C16 H16A . .9500 ? C17 C18 . 1.384(6) ? C17 H17A . .9500 ? C18 H18A . .9500 ? C19 C20 . 1.413(5) y C19 C24 . 1.422(5) y C20 C21 . 1.396(5) ? C20 C25 . 1.500(5) ? C21 C22 . 1.381(5) ? C21 H21A . .9500 ? C22 C23 . 1.387(5) ? C22 H22A . .9500 ? C23 C24 . 1.402(5) ? C23 H23A . .9500 ? C24 C31 . 1.489(5) ? C25 C26 . 1.397(5) ? C25 C30 . 1.402(5) ? C26 C27 . 1.392(5) ? C26 H26A . .9500 ? C27 C28 . 1.380(6) ? C27 H27A . .9500 ? C28 C29 . 1.372(6) ? C28 H28A . .9500 ? C29 C30 . 1.397(5) ? C29 H29A . .9500 ? C30 H30A . .9500 ? C31 C36 . 1.396(5) ? C31 C32 . 1.415(5) ? C32 C33 . 1.387(5) ? C32 H32A . .9500 ? C33 C34 . 1.381(6) ? C33 H33A . .9500 ? C34 C35 . 1.391(6) ? C34 H34A . .9500 ? C35 C36 . 1.389(5) ? C35 H35A . .9500 ? C36 H36A . .9500 ? O41 C45 . 1.435(6) ? O41 C42 . 1.454(4) ? C42 C43 . 1.503(6) ? C42 H42A . .9900 ? C42 H42B . .9900 ? C43 C44 . 1.521(7) ? C43 H43A . .9900 ? C43 H43B . .9900 ? C44 C45 . 1.473(7) ? C44 H44A . .9900 ? C44 H44B . .9900 ? C45 H45A . .9900 ? C45 H45B . .9900 ? O51 C52 . 1.438(4) ? O51 C55 . 1.453(4) ? C52 C53 . 1.491(7) ? C52 H52A . .9900 ? C52 H52B . .9900 ? C53 C54 . 1.514(8) ? C53 H53A . .9900 ? C53 H53B . .9900 ? C54 C55 . 1.514(6) ? C54 H54A . .9900 ? C54 H54B . .9900 ? C55 H55A . .9900 ? C55 H55B . .9900 ?