#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011568.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_2011568 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1330 _journal_page_last 1331 _publ_section_title ; Tris(2,6-di-tert-butyl-4-methylphenolato-O)(triphenylphosphine oxide-O)samarium(III) ; loop_ _publ_author_name 'Yao, Yingming ' 'Shen, Qi' 'Yu, Kaibei' _chemical_formula_sum 'C63 H84 O4 P Sm' _chemical_formula_iupac '[Sm (C15 H23)3 (C18 H15 O P)]' _chemical_formula_weight 1086.62 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.682(2) _cell_length_b 38.168(6) _cell_length_c 14.245(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.630(10) _cell_angle_gamma 90.00 _cell_volume 5862.5(16) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _exptl_crystal_density_diffrn 1.231 _diffrn_ambient_temperature 297(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sm .09691(2) .872426(4) .224652(13) .03454(6) Uani d . 1 . Sm P -.25271(8) .87986(3) .08611(7) .0413(2) Uani d . 1 . P O1 -.1128(2) .87910(6) .1321(2) .0451(6) Uani d . 1 . O O2 .0713(2) .85870(6) .3626(2) .0384(6) Uani d . 1 . O O3 .1332(2) .84594(6) .1026(2) .0404(6) Uani d . 1 . O O4 .2317(2) .91218(5) .2823(2) .0398(6) Uani d . 1 . O C1 -.3172(3) .84788(8) .1427(2) .0369(8) Uani d . 1 . C C2 -.2486(3) .83678(9) .2415(3) .0482(10) Uani d . 1 . C H2 -.1705 .84619 .2774 .058 Uiso calc R 1 . H C3 -.2967(4) .81173(10) .2865(3) .0572(11) Uani d . 1 . C H3 -.2500 .80407 .3521 .069 Uiso calc R 1 . H C4 -.4126(4) .79813(10) .2348(3) .0582(11) Uani d . 1 . C H4 -.4444 .78133 .2655 .070 Uiso calc R 1 . H C5 -.4817(4) .80929(11) .1381(3) .0618(12) Uani d . 1 . C H5 -.5607 .80019 .1034 .074 Uiso calc R 1 . H C6 -.4346(3) .83390(10) .0923(3) .0532(10) Uani d . 1 . C H6 -.4821 .84128 .0265 .064 Uiso calc R 1 . H C7 -.3117(3) .92190(10) .1000(3) .0450(9) Uani d . 1 . C C8 -.3896(3) .92708(10) .1507(3) .0560(11) Uani d . 1 . C H8 -.4164 .90793 .1771 .067 Uiso calc R 1 . H C9 -.4284(4) .96011(13) .1627(3) .0718(13) Uani d . 1 . C H9 -.4805 .96319 .1977 .086 Uiso calc R 1 . H C10 -.3911(5) .98813(12) .1240(4) .089(2) Uani d . 1 . C H10 -.4177 1.01047 .1322 .106 Uiso calc R 1 . H C11 -.3150(5) .98367(13) .0734(4) .098(2) Uani d . 1 . C H11 -.2895 1.00310 .0471 .117 Uiso calc R 1 . H C12 -.2749(4) .95079(12) .0603(3) .0746(13) Uani d . 1 . C H12 -.2233 .94805 .0248 .089 Uiso calc R 1 . H C13 -.3107(3) .87011(11) -.0472(2) .0525(10) Uani d . 1 . C C14 -.4185(5) .88375(14) -.1156(3) .100(2) Uani d . 1 . C H14 -.4622 .90033 -.0947 .120 Uiso calc R 1 . H C15 -.4633(6) .8728(2) -.2170(4) .147(3) Uani d . 1 . C H15 -.5361 .8822 -.2643 .177 Uiso calc R 1 . H C16 -.3989(7) .8481(2) -.2456(4) .142(3) Uani d . 1 . C H16 -.4287 .8409 -.3132 .170 Uiso calc R 1 . H C17 -.2948(6) .83391(14) -.1800(4) .104(2) Uani d . 1 . C H17 -.2532 .81691 -.2014 .125 Uiso calc R 1 . H C18 -.2490(4) .84483(12) -.0790(3) .0743(13) Uani d . 1 . C H18 -.1764 .83503 -.0326 .089 Uiso calc R 1 . H C19 .0429(3) .85052(9) .4441(3) .0391(9) Uani d . 1 . C C20 .0518(3) .81524(10) .4781(3) .0451(9) Uani d . 1 . C C21 .0116(3) .80749(11) .5561(3) .0581(11) Uani d . 1 . C H21 .0157 .78436 .5777 .070 Uiso calc R 1 . H C22 -.0335(4) .83227(12) .6026(3) .0586(11) Uani d . 1 . C C23 -.0351(3) .86650(11) .5719(3) .0529(10) Uani d . 1 . C H23 -.0628 .88362 .6046 .063 Uiso calc R 1 . H C24 .0023(3) .87688(10) .4949(2) .0425(9) Uani d . 1 . C C25 .1055(4) .78608(10) .4329(3) .0543(10) Uani d . 1 . C C26 .2387(4) .79525(11) .4454(3) .0715(13) Uani d . 1 . C H26A .2719(8) .7766(3) .4182(16) .086 Uiso calc R 1 . H H26B .2891(6) .7982(6) .5163(3) .086 Uiso calc R 1 . H H26C .2383(4) .8166(3) .4097(15) .086 Uiso calc R 1 . H C27 .0232(4) .78020(10) .3207(3) .0625(11) Uani d . 1 . C H27A .0511(13) .7598(3) .2963(5) .075 Uiso calc R 1 . H H27B .0279(16) .8003(3) .2818(4) .075 Uiso calc R 1 . H H27C -.0611(5) .7768(6) .3139(4) .075 Uiso calc R 1 . H C28 .1115(4) .75068(10) .4860(3) .0853(15) Uani d . 1 . C H28A .1686(18) .7523(2) .5555(6) .102 Uiso calc R 1 . H H28B .139(2) .7329(2) .4518(12) .102 Uiso calc R 1 . H H28C .0306(6) .7448(3) .4838(17) .102 Uiso calc R 1 . H C29 -.0010(3) .91599(10) .4685(3) .0464(9) Uani d . 1 . C C30 -.0400(4) .93941(10) .5391(3) .0701(13) Uani d . 1 . C H30A -.1203(10) .9323(4) .5359(14) .084 Uiso calc R 1 . H H30B -.044(2) .96338(12) .5178(11) .084 Uiso calc R 1 . H H30C .0193(12) .9372(5) .6077(4) .084 Uiso calc R 1 . H C31 .1276(3) .92818(10) .4794(3) .0622(12) Uani d . 1 . C H31A .1513(9) .9164(4) .4301(11) .075 Uiso calc R 1 . H H31B .1862(5) .9228(5) .5466(6) .075 Uiso calc R 1 . H H31C .1264(6) .95302(13) .4685(17) .075 Uiso calc R 1 . H C32 -.0959(3) .92307(10) .3607(3) .0584(11) Uani d . 1 . C H32A -.1768(5) .9161(5) .3560(5) .070 Uiso calc R 1 . H H32B -.0738(12) .9100(5) .3126(3) .070 Uiso calc R 1 . H H32C -.0965(15) .94762(13) .3459(7) .070 Uiso calc R 1 . H C33 -.0778(4) .82276(12) .6867(3) .0785(14) Uani d . 1 . C H33A -.0341(17) .8366(5) .7459(7) .094 Uiso calc R 1 . H H33B -.062(2) .7984(2) .7032(13) .094 Uiso calc R 1 . H H33C -.1652(6) .8273(6) .6641(8) .094 Uiso calc R 1 . H C34 .1609(3) .83338(9) .0244(2) .0381(8) Uani d . 1 . C C35 .1848(3) .85694(9) -.0437(3) .0396(9) Uani d . 1 . C C36 .2257(3) .84311(10) -.1157(3) .0491(10) Uani d . 1 . C H36 .2440 .85854 -.1585 .059 Uiso calc R 1 . H C37 .2404(3) .80779(10) -.1268(3) .0496(10) Uani d . 1 . C C38 .2080(3) .78560(10) -.0656(3) .0495(10) Uani d . 1 . C H38 .2140 .76159 -.0740 .059 Uiso calc R 1 . H C39 .1666(3) .79725(9) .0086(3) .0416(9) Uani d . 1 . C C40 .1668(4) .89653(10) -.0405(3) .0492(10) Uani d . 1 . C C41 .0357(3) .90493(10) -.0490(3) .0636(12) Uani d . 1 . C H41A .0206(8) .8937(5) .0054(10) .076 Uiso calc R 1 . H H41B -.0229(4) .8966(5) -.1131(8) .076 Uiso calc R 1 . H H41C .0267(7) .92981(11) -.0448(17) .076 Uiso calc R 1 . H C42 .2667(4) .91160(9) .0560(3) .0610(12) Uani d . 1 . C H42A .2621(14) .9003(4) .1146(3) .073 Uiso calc R 1 . H H42B .2535(12) .93630(14) .0596(9) .073 Uiso calc R 1 . H H42C .3471(4) .9077(5) .0544(8) .073 Uiso calc R 1 . H C43 .1822(4) .91553(10) -.1308(3) .0781(14) Uani d . 1 . C H43A .162(2) .9399(2) -.1298(11) .094 Uiso calc R 1 . H H43B .1277(17) .9052(4) -.1935(3) .094 Uiso calc R 1 . H H43C .2664(7) .9134(6) -.1252(10) .094 Uiso calc R 1 . H C44 .1300(4) .76993(9) .0717(3) .0515(10) Uani d . 1 . C C45 .1277(4) .73210(10) .0319(3) .0839(15) Uani d . 1 . C H45A .102(2) .71626(13) .0723(13) .101 Uiso calc R 1 . H H45B .2092(7) .7258(3) .0365(18) .101 Uiso calc R 1 . H H45C .0707(18) .7308(2) -.0377(7) .101 Uiso calc R 1 . H C46 -.0019(3) .77717(10) .0655(3) .0642(12) Uani d . 1 . C H46A -.0241(8) .7600(4) .1048(14) .077 Uiso calc R 1 . H H46B -.0590(4) .7760(6) -.0041(3) .077 Uiso calc R 1 . H H46C -.0053(6) .8001(2) .0920(16) .077 Uiso calc R 1 . H C47 .2251(3) .77073(10) .1825(3) .0639(12) Uani d . 1 . C H47A .2011(12) .7542(4) .2224(5) .077 Uiso calc R 1 . H H47B .2278(15) .7938(2) .2100(6) .077 Uiso calc R 1 . H H47C .3056(5) .7647(6) .1842(3) .077 Uiso calc R 1 . H C48 .2874(4) .79479(11) -.2059(3) .0729(13) Uani d . 1 . C H48A .3758(5) .7976(6) -.1809(8) .088 Uiso calc R 1 . H H48B .2495(17) .8081(4) -.2674(7) .088 Uiso calc R 1 . H H48C .2667(19) .7705(2) -.2197(13) .088 Uiso calc R 1 . H C49 .3221(3) .93683(8) .3137(2) .0340(8) Uani d . 1 . C C50 .2960(3) .97210(9) .2874(2) .0402(9) Uani d . 1 . C C51 .3944(4) .99589(9) .3219(3) .0515(10) Uani d . 1 . C H51 .3776 1.01939 .3050 .062 Uiso calc R 1 . H C52 .5139(4) .98655(11) .3792(3) .0544(11) Uani d . 1 . C C53 .5367(3) .95182(10) .4054(3) .0502(10) Uani d . 1 . C H53 .6174 .94511 .4452 .060 Uiso calc R 1 . H C54 .4452(3) .92636(9) .3751(2) .0381(8) Uani d . 1 . C C55 .1676(4) .98845(10) .2262(3) .0524(10) Uani d . 1 . C C56 .0584(4) .96285(12) .1831(4) .091(2) Uani d . 1 . C H56A -.0157(6) .97561(14) .1445(18) .110 Uiso calc R 1 . H H56B .0470(16) .9508(5) .2380(4) .110 Uiso calc R 1 . H H56C .0755(12) .9461(5) .1398(17) .110 Uiso calc R 1 . H C57 .1349(4) 1.01477(12) .2914(3) .101(2) Uani d . 1 . C H57A .125(3) 1.0029(2) .3470(13) .121 Uiso calc R 1 . H H57B .0589(15) 1.0264(6) .2511(7) .121 Uiso calc R 1 . H H57C .2002(13) 1.0317(5) .3173(18) .121 Uiso calc R 1 . H C58 .1712(5) 1.00694(12) .1315(3) .092(2) Uani d . 1 . C H58A .0898(7) 1.0153(6) .0904(11) .111 Uiso calc R 1 . H H58B .198(3) .9907(2) .0929(11) .111 Uiso calc R 1 . H H58C .2277(19) 1.0264(4) .1521(3) .111 Uiso calc R 1 . H C59 .4774(3) .88853(10) .4125(3) .0489(10) Uani d . 1 . C C60 .6175(3) .88329(12) .4739(3) .090(2) Uani d . 1 . C H60A .6439(6) .8981(5) .5329(11) .108 Uiso calc R 1 . H H60B .6625(4) .8892(7) .4322(8) .108 Uiso calc R 1 . H H60C .6331(5) .8593(2) .4948(18) .108 Uiso calc R 1 . H C61 .4418(4) .86196(10) .3242(3) .0718(13) Uani d . 1 . C H61A .4902(16) .8664(4) .2841(11) .086 Uiso calc R 1 . H H61B .3553(6) .8643(4) .2823(11) .086 Uiso calc R 1 . H H61C .458(2) .83862(10) .3512(3) .086 Uiso calc R 1 . H C62 .4128(3) .87902(10) .4844(3) .0653(12) Uani d . 1 . C H62A .3246(4) .8811(6) .4490(6) .078 Uiso calc R 1 . H H62B .4401(16) .8946(4) .5417(9) .078 Uiso calc R 1 . H H62C .4331(17) .8554(2) .5077(14) .078 Uiso calc R 1 . H C63 .6179(4) 1.01321(11) .4133(3) .0819(15) Uani d . 1 . C H63A .5952(10) 1.0330(3) .3683(12) .098 Uiso calc R 1 . H H63B .6920(7) 1.0028(2) .4121(18) .098 Uiso calc R 1 . H H63C .6323(16) 1.0208(5) .4813(8) .098 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 Sm .03159(9) .03243(9) .04039(10) -.00285(11) .01473(7) -.00313(11) P .0342(5) .0502(7) .0393(5) .0025(5) .0138(4) .0023(5) O1 .0354(13) .054(2) .0456(14) .0031(12) .0156(11) .0025(12) O2 .0381(14) .0378(13) .0415(14) .0001(11) .0177(12) .0010(11) O3 .0407(14) .0383(14) .0428(14) -.0002(11) .0168(12) -.0053(11) O4 .0372(13) .0370(14) .0439(14) -.0072(11) .0140(11) -.0038(11) C1 .037(2) .035(2) .040(2) .000(2) .015(2) -.002(2) C2 .040(2) .050(2) .052(2) -.003(2) .013(2) .004(2) C3 .050(3) .061(3) .060(3) .006(2) .021(2) .016(2) C4 .064(3) .049(2) .075(3) -.002(2) .042(2) .005(2) C5 .051(3) .068(3) .069(3) -.026(2) .026(2) -.018(2) C6 .046(2) .067(3) .042(2) -.002(2) .011(2) -.003(2) C7 .037(2) .051(2) .044(2) .005(2) .012(2) .006(2) C8 .061(3) .056(3) .054(3) .008(2) .025(2) .003(2) C9 .073(3) .079(4) .066(3) .025(3) .030(3) -.002(3) C10 .105(4) .051(3) .112(4) .024(3) .043(4) .007(3) C11 .111(5) .054(3) .143(5) .006(3) .065(4) .027(3) C12 .076(3) .061(3) .104(4) .006(3) .054(3) .014(3) C13 .050(2) .071(3) .036(2) .005(2) .017(2) .005(2) C14 .095(4) .138(5) .051(3) .041(4) .009(3) .006(3) C15 .148(6) .215(8) .043(3) .059(6) -.003(3) .006(4) C16 .194(8) .175(7) .039(4) .025(6) .026(4) -.014(4) C17 .154(6) .113(5) .060(3) .013(4) .057(4) -.010(3) C18 .091(4) .079(3) .054(3) .006(3) .030(3) .001(2) C19 .029(2) .046(2) .038(2) -.007(2) .009(2) .000(2) C20 .042(2) .049(2) .042(2) -.005(2) .014(2) .003(2) C21 .054(3) .064(3) .052(3) -.013(2) .016(2) .013(2) C22 .054(3) .083(3) .040(2) -.015(2) .019(2) .000(2) C23 .042(2) .072(3) .044(2) -.008(2) .015(2) -.010(2) C24 .030(2) .053(2) .042(2) -.005(2) .011(2) -.004(2) C25 .062(3) .040(2) .062(3) .002(2) .025(2) .009(2) C26 .058(3) .061(3) .090(3) .017(2) .022(3) .008(2) C27 .069(3) .051(3) .075(3) -.007(2) .036(2) -.002(2) C28 .114(4) .050(3) .096(4) .010(3) .044(3) .018(3) C29 .046(2) .048(2) .046(2) -.002(2) .018(2) -.010(2) C30 .084(3) .065(3) .069(3) -.001(3) .038(3) -.017(2) C31 .060(3) .051(3) .074(3) -.013(2) .024(2) -.014(2) C32 .057(3) .055(3) .061(3) .006(2) .020(2) -.001(2) C33 .078(3) .108(4) .057(3) -.025(3) .034(3) .005(3) C34 .030(2) .042(2) .040(2) .003(2) .010(2) -.008(2) C35 .035(2) .038(2) .039(2) .003(2) .007(2) -.002(2) C36 .057(3) .048(2) .044(2) .005(2) .021(2) .004(2) C37 .051(2) .053(3) .043(2) .010(2) .016(2) -.009(2) C38 .054(2) .038(2) .051(2) .009(2) .014(2) -.009(2) C39 .042(2) .038(2) .042(2) .001(2) .013(2) -.001(2) C40 .062(3) .037(2) .054(3) .004(2) .027(2) .001(2) C41 .066(3) .050(3) .069(3) .020(2) .019(2) .006(2) C42 .076(3) .040(2) .075(3) -.014(2) .037(3) -.014(2) C43 .125(4) .039(2) .080(3) .010(3) .050(3) .012(2) C44 .055(3) .040(2) .057(3) -.002(2) .018(2) -.004(2) C45 .126(4) .039(3) .095(4) -.009(3) .051(3) -.002(2) C46 .056(3) .058(3) .074(3) -.017(2) .019(2) -.004(2) C47 .064(3) .061(3) .068(3) .005(2) .027(2) .019(2) C48 .087(3) .073(3) .063(3) .021(3) .033(3) -.009(2) C49 .036(2) .035(2) .033(2) -.009(2) .016(2) -.008(2) C50 .048(2) .036(2) .041(2) .000(2) .022(2) -.002(2) C51 .073(3) .035(2) .056(2) -.006(2) .035(2) -.005(2) C52 .056(3) .054(3) .057(3) -.028(2) .026(2) -.016(2) C53 .038(2) .060(3) .050(2) -.009(2) .014(2) -.006(2) C54 .036(2) .041(2) .038(2) -.005(2) .015(2) -.002(2) C55 .059(3) .045(2) .057(3) .011(2) .026(2) .009(2) C56 .055(3) .087(4) .113(4) .028(3) .012(3) .011(3) C57 .100(4) .112(4) .084(4) .053(3) .028(3) -.021(3) C58 .117(4) .083(4) .078(3) .031(3) .039(3) .025(3) C59 .036(2) .054(2) .054(2) .007(2) .014(2) .009(2) C60 .046(3) .092(4) .116(4) .013(3) .015(3) .029(3) C61 .080(3) .050(3) .088(3) .017(2) .035(3) .004(2) C62 .063(3) .069(3) .061(3) .006(2) .021(2) .015(2) C63 .081(3) .075(3) .090(4) -.042(3) .033(3) -.020(3) 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 Sm O4 . 2.112(2) yes Sm O2 . 2.163(2) yes Sm O3 . 2.190(2) yes Sm O1 . 2.306(2) yes P O1 . 1.509(2) yes P C1 . 1.782(3) no P C7 . 1.787(4) no P C13 . 1.792(3) no O2 C19 . 1.361(4) no O3 C34 . 1.360(4) no O4 C49 . 1.355(3) no C1 C6 . 1.387(4) no C1 C2 . 1.391(4) no C2 C3 . 1.384(5) no C3 C4 . 1.370(5) no C4 C5 . 1.370(5) no C5 C6 . 1.374(5) no C7 C8 . 1.376(5) no C7 C12 . 1.382(5) no C8 C9 . 1.372(5) no C9 C10 . 1.350(6) no C10 C11 . 1.354(6) no C11 C12 . 1.378(6) no C13 C14 . 1.365(5) no C13 C18 . 1.381(5) no C14 C15 . 1.399(6) no C15 C16 . 1.362(8) no C16 C17 . 1.330(7) no C17 C18 . 1.392(6) no C19 C20 . 1.421(5) no C19 C24 . 1.423(5) no C20 C21 . 1.395(5) no C20 C25 . 1.535(5) no C21 C22 . 1.371(5) no C22 C23 . 1.376(5) no C22 C33 . 1.520(5) no C23 C24 . 1.386(5) no C24 C29 . 1.536(5) no C25 C27 . 1.531(5) no C25 C28 . 1.537(5) no C25 C26 . 1.537(5) no C29 C31 . 1.522(5) no C29 C32 . 1.534(4) no C29 C30 . 1.540(5) no C34 C39 . 1.403(4) no C34 C35 . 1.428(5) no C35 C36 . 1.391(5) no C35 C40 . 1.529(5) no C36 C37 . 1.376(5) no C37 C38 . 1.369(5) no C37 C48 . 1.515(5) no C38 C39 . 1.393(5) no C39 C44 . 1.541(5) no C40 C41 . 1.524(5) no C40 C42 . 1.533(5) no C40 C43 . 1.546(5) no C44 C46 . 1.535(5) no C44 C47 . 1.542(5) no C44 C45 . 1.547(5) no C49 C50 . 1.399(4) no C49 C54 . 1.423(4) no C50 C51 . 1.398(5) no C50 C55 . 1.547(5) no C51 C52 . 1.365(5) no C52 C53 . 1.375(5) no C52 C63 . 1.514(5) no C53 C54 . 1.385(4) no C54 C59 . 1.535(5) no C55 C57 . 1.513(5) no C55 C56 . 1.536(5) no C55 C58 . 1.537(5) no C59 C62 . 1.531(5) no C59 C61 . 1.543(5) no C59 C60 . 1.544(5) no