data_2011577 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1323 _journal_page_last 1325 _publ_section_title ; Two isostructural triboluminescent lanthanide complexes ; loop_ _publ_author_name 'Clegg, William' 'Sage, Ian' 'Oswald, Iain' 'Brough, Peter' 'Bourhill, Grant' 'e-mail: bgourhill@dera.gov.uk' _chemical_formula_sum 'C40 H67 N2 O6 Tb' _chemical_formula_iupac '[Tb (C11 H19 O2)3 (C7 H10 N2)]' _chemical_formula_weight 830.88 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.9465(11) _cell_length_b 18.972(2) _cell_length_c 11.0469(12) _cell_angle_alpha 90.00 _cell_angle_beta 110.643(2) _cell_angle_gamma 90.00 _cell_volume 2146.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.285 _diffrn_ambient_temperature 160(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 Tb .234803(11) .250139(13) .192346(11) .02199(4) Uani d . 1 . . Tb N1 .2711(3) .29692(14) .4166(3) .0282(6) Uani d . 1 . . N N2 .3236(3) .37410(18) .7883(3) .0420(8) Uani d . 1 . . N O1 .04500(17) .2548(2) .01499(18) .0284(4) Uani d . 1 . . O O2 .1643(2) .36512(12) .1658(2) .0308(5) Uani d . 1 . . O O3 .3726(2) .16377(12) .3102(2) .0312(5) Uani d . 1 . . O O4 .1082(2) .17409(12) .2622(2) .0304(5) Uani d . 1 . . O O5 .4348(2) .30107(11) .2167(2) .0285(5) Uani d . 1 . . O O6 .3003(2) .20348(12) .0347(2) .0297(5) Uani d . 1 . . O C1 .3895(3) .3116(2) .5031(3) .0377(8) Uani d . 1 . . C H1A .4633 .3034 .4787 .045 Uiso calc R 1 . . H C2 .4107(4) .3378(2) .6245(3) .0422(9) Uani d . 1 . . C H2A .4973 .3476 .6806 .051 Uiso calc R 1 . . H C3 .3059(3) .35034(17) .6669(3) .0308(7) Uani d . 1 . . C C4 .1818(3) .3356(2) .5753(3) .0379(8) Uani d . 1 . . C H4A .1056 .3434 .5958 .046 Uiso calc R 1 . . H C5 .1719(3) .3099(2) .4561(3) .0386(8) Uani d . 1 . . C H5A .0866 .3005 .3966 .046 Uiso calc R 1 . . H C6 .4544(5) .3849(2) .8807(4) .0530(11) Uani d . 1 . . C H6A .5052 .4126 .8403 .079 Uiso calc R 1 . . H H6B .4966 .3391 .9080 .079 Uiso calc R 1 . . H H6C .4497 .4102 .9562 .079 Uiso calc R 1 . . H C7 .2182(5) .3725(3) .8395(4) .0581(12) Uani d . 1 . . C H7A .1884 .3239 .8400 .087 Uiso calc R 1 . . H H7B .1456 .4016 .7851 .087 Uiso calc R 1 . . H H7C .2496 .3911 .9280 .087 Uiso calc R 1 . . H C8 -.0301(3) .30107(17) -.0536(3) .0239(6) Uani d . 1 . . C C9 -.0212(3) .37271(16) -.0228(3) .0249(6) Uani d . 1 . . C H9A -.0835 .4038 -.0792 .030 Uiso calc R 1 . . H C10 .0742(3) .40111(16) .0861(3) .0231(6) Uani d . 1 . . C C11 -.1374(3) .27270(15) -.1765(3) .0276(8) Uani d . 1 . . C C12 -.2172(4) .3308(2) -.2653(4) .0496(10) Uani d . 1 . . C H12A -.2621 .3587 -.2190 .074 Uiso calc R 1 . . H H12B -.2817 .3096 -.3422 .074 Uiso calc R 1 . . H H12C -.1589 .3615 -.2915 .074 Uiso calc R 1 . . H C13 -.2270(3) .2263(2) -.1309(4) .0450(10) Uani d . 1 . . C H13A -.2688 .2551 -.0830 .067 Uiso calc R 1 . . H H13B -.1755 .1889 -.0745 .067 Uiso calc R 1 . . H H13C -.2941 .2051 -.2061 .067 Uiso calc R 1 . . H C14 -.0725(3) .22777(19) -.2518(3) .0387(9) Uani d . 1 . . C H14A -.0166 .2577 -.2826 .058 Uiso calc R 1 . . H H14B -.1399 .2059 -.3259 .058 Uiso calc R 1 . . H H14C -.0196 .1910 -.1951 .058 Uiso calc R 1 . . H C15 .0775(3) .48064(17) .1174(3) .0299(7) Uani d . 1 . . C C16 .0570(5) .4883(2) .2466(4) .0533(11) Uani d . 1 . . C H16A .1231 .4607 .3129 .080 Uiso calc R 1 . . H H16B -.0302 .4710 .2378 .080 Uiso calc R 1 . . H H16C .0647 .5380 .2721 .080 Uiso calc R 1 . . H C17 -.0267(4) .52367(18) .0129(4) .0450(10) Uani d . 1 . . C H17A -.0167 .5164 -.0709 .067 Uiso calc R 1 . . H H17B -.0160 .5738 .0355 .067 Uiso calc R 1 . . H H17C -.1138 .5082 .0078 .067 Uiso calc R 1 . . H C18 .2135(3) .50836(18) .1298(4) .0389(8) Uani d . 1 . . C H18A .2806 .4802 .1940 .058 Uiso calc R 1 . . H H18B .2216 .5578 .1574 .058 Uiso calc R 1 . . H H18C .2248 .5048 .0459 .058 Uiso calc R 1 . . H C19 .3651(3) .11003(17) .3757(3) .0279(7) Uani d . 1 . . C C20 .2496(3) .08742(18) .3903(3) .0333(8) Uani d . 1 . . C H20A .2539 .0466 .4415 .040 Uiso calc R 1 . . H C21 .1283(3) .12008(17) .3355(3) .0278(7) Uani d . 1 . . C C22 .4950(3) .07039(18) .4393(3) .0341(8) Uani d . 1 . . C C23 .5451(5) .0503(3) .3320(5) .0632(13) Uani d . 1 . . C H23A .4796 .0214 .2676 .095 Uiso calc R 1 . . H H23B .6263 .0234 .3686 .095 Uiso calc R 1 . . H H23C .5618 .0931 .2907 .095 Uiso calc R 1 . . H C24 .4835(5) .0052(3) .5162(5) .0447(12) Uani d . 1 . . C H24A .4263 -.0295 .4573 .067 Uiso calc R 1 . . H H24B .4465 .0187 .5817 .067 Uiso calc R 1 . . H H24C .5702 -.0155 .5586 .067 Uiso calc R 1 . . H C25 .5902(4) .1218(2) .5338(4) .0584(12) Uani d . 1 . . C H25A .5594 .1325 .6049 .088 Uiso calc R 1 . . H H25B .5949 .1655 .4881 .088 Uiso calc R 1 . . H H25C .6771 .1003 .5684 .088 Uiso calc R 1 . . H C26 .0100(3) .09325(19) .3666(3) .0341(8) Uani d . 1 . . C C27 -.1148(4) .1050(3) .2509(4) .0549(11) Uani d . 1 . . C H27A -.1144 .0746 .1794 .082 Uiso calc R 1 . . H H27B -.1197 .1545 .2238 .082 Uiso calc R 1 . . H H27C -.1905 .0936 .2750 .082 Uiso calc R 1 . . H C28 .0020(4) .1369(3) .4794(4) .0631(13) Uani d . 1 . . C H28A .0818 .1302 .5548 .095 Uiso calc R 1 . . H H28B -.0737 .1217 .5006 .095 Uiso calc R 1 . . H H28C -.0074 .1868 .4552 .095 Uiso calc R 1 . . H C29 .0207(4) .0152(2) .4048(6) .0728(16) Uani d . 1 . . C H29A .0906 .0091 .4889 .109 Uiso calc R 1 . . H H29B .0406 -.0127 .3394 .109 Uiso calc R 1 . . H H29C -.0622 -.0008 .4107 .109 Uiso calc R 1 . . H C30 .5305(3) .28278(16) .1835(3) .0246(6) Uani d . 1 . . C C31 .5233(3) .22901(15) .0946(3) .0273(7) Uani d . 1 . . C H31A .6016 .2170 .0808 .033 Uiso calc R 1 . . H C32 .4112(3) .19171(16) .0247(3) .0244(6) Uani d . 1 . . C C33 .6596(3) .32317(18) .2516(3) .0319(7) Uani d . 1 . . C C34 .7546(3) .3215(2) .1777(4) .0436(9) Uani d . 1 . . C H34A .7828 .2729 .1729 .065 Uiso calc R 1 . . H H34B .8309 .3508 .2230 .065 Uiso calc R 1 . . H H34C .7110 .3399 .0901 .065 Uiso calc R 1 . . H C35 .6278(4) .3992(2) .2706(6) .0692(15) Uani d . 1 . . C H35A .5914 .4225 .1863 .104 Uiso calc R 1 . . H H35B .7076 .4237 .3237 .104 Uiso calc R 1 . . H H35C .5638 .4007 .3142 .104 Uiso calc R 1 . . H C36 .7238(4) .2869(3) .3812(4) .0669(14) Uani d . 1 . . C H36A .7379 .2370 .3671 .100 Uiso calc R 1 . . H H36B .6671 .2909 .4325 .100 Uiso calc R 1 . . H H36C .8079 .3095 .4277 .100 Uiso calc R 1 . . H C37 .4114(3) .13624(18) -.0759(3) .0292(7) Uani d . 1 . . C C38 .3077(4) .0810(2) -.0861(6) .0684(15) Uani d . 1 . . C H38A .2223 .1039 -.1086 .103 Uiso calc R 1 . . H H38B .3286 .0567 -.0029 .103 Uiso calc R 1 . . H H38C .3053 .0467 -.1533 .103 Uiso calc R 1 . . H C39 .3779(5) .1753(3) -.2060(4) .0581(12) Uani d . 1 . . C H39A .4455 .2105 -.1995 .087 Uiso calc R 1 . . H H39B .2933 .1989 -.2269 .087 Uiso calc R 1 . . H H39C .3735 .1414 -.2744 .087 Uiso calc R 1 . . H C40 .5428(4) .0989(2) -.0438(4) .0444(9) Uani d . 1 . . C H40A .6092 .1330 -.0460 .067 Uiso calc R 1 . . H H40B .5352 .0616 -.1074 .067 Uiso calc R 1 . . H H40C .5682 .0781 .0428 .067 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 Tb .02261(6) .02369(6) .01996(6) .00463(11) .00789(4) .00079(12) N1 .0332(15) .0281(14) .0247(14) .0051(11) .0119(12) .0031(11) N2 .053(2) .0443(19) .0310(17) -.0052(16) .0182(15) -.0112(14) O1 .0297(9) .0226(11) .0288(9) -.0001(16) .0053(7) -.0046(17) O2 .0306(12) .0264(12) .0271(12) .0015(9) -.0001(10) -.0033(9) O3 .0262(11) .0339(13) .0357(13) .0052(9) .0139(10) .0108(10) O4 .0239(11) .0324(13) .0343(13) .0002(9) .0095(10) .0036(10) O5 .0300(12) .0269(12) .0320(12) -.0009(9) .0151(10) -.0035(10) O6 .0243(11) .0397(13) .0262(12) .0005(9) .0104(9) -.0086(10) C1 .0302(18) .059(2) .0272(18) -.0024(16) .0138(15) -.0042(17) C2 .0335(19) .064(3) .0297(19) -.0125(18) .0120(15) -.0074(18) C3 .0413(19) .0283(17) .0251(17) -.0041(14) .0145(15) -.0008(13) C4 .0342(19) .053(2) .0310(19) .0091(16) .0163(16) -.0010(17) C5 .0242(17) .056(2) .0307(19) .0025(16) .0039(14) -.0042(17) C6 .068(3) .058(3) .028(2) -.013(2) .010(2) -.0081(19) C7 .070(3) .077(3) .035(2) .007(3) .028(2) -.007(2) C8 .0189(14) .0318(17) .0227(16) -.0024(12) .0094(12) -.0016(13) C9 .0215(15) .0279(16) .0241(16) .0041(12) .0066(12) .0003(13) C10 .0234(15) .0259(16) .0238(16) .0011(12) .0130(12) -.0020(13) C11 .0220(15) .037(2) .0201(15) -.0024(11) .0027(12) -.0071(12) C12 .042(2) .055(3) .034(2) .0042(19) -.0081(17) -.0081(19) C13 .0372(19) .060(3) .039(2) -.0220(16) .0150(16) -.0190(17) C14 .0346(17) .050(3) .0318(18) -.0031(14) .0122(15) -.0154(15) C15 .0340(18) .0248(17) .0322(18) .0006(14) .0136(15) -.0054(14) C16 .087(3) .037(2) .049(3) -.005(2) .040(2) -.0136(19) C17 .040(2) .027(2) .063(3) .0064(15) .0118(19) .0011(18) C18 .0343(19) .0271(18) .052(2) -.0050(14) .0103(17) -.0017(16) C19 .0336(17) .0262(17) .0225(16) .0029(13) .0082(13) .0021(13) C20 .0348(18) .0325(18) .0340(19) -.0005(14) .0140(15) .0084(15) C21 .0273(16) .0302(18) .0277(17) -.0074(13) .0121(13) -.0053(14) C22 .0304(17) .0340(19) .0355(19) .0035(14) .0087(15) .0072(15) C23 .064(3) .071(3) .065(3) .040(2) .036(2) .020(2) C24 .041(3) .041(2) .057(3) .0080(18) .0223(19) .021(2) C25 .040(2) .053(3) .061(3) -.0028(19) -.008(2) .013(2) C26 .0341(18) .0377(19) .0352(19) -.0034(15) .0181(15) -.0002(15) C27 .031(2) .084(3) .050(3) -.014(2) .0151(18) -.003(2) C28 .056(3) .097(4) .053(3) -.023(3) .040(2) -.022(3) C29 .052(3) .051(3) .130(5) -.007(2) .051(3) .026(3) C30 .0272(16) .0245(15) .0221(16) -.0020(12) .0089(13) .0034(12) C31 .0284(15) .0264(18) .0316(17) -.0024(11) .0162(13) -.0042(12) C32 .0320(16) .0241(16) .0211(15) .0011(13) .0143(13) .0005(12) C33 .0316(17) .0375(19) .0284(17) -.0072(14) .0129(14) -.0081(14) C34 .0336(19) .056(2) .046(2) -.0176(17) .0200(17) -.0119(19) C35 .046(2) .043(3) .115(4) -.019(2) .024(3) -.043(3) C36 .049(3) .109(4) .032(2) -.029(2) .0016(19) .008(2) C37 .0278(17) .0308(18) .0354(19) -.0062(14) .0190(15) -.0116(15) C38 .060(3) .051(3) .114(4) -.028(2) .056(3) -.041(3) C39 .083(3) .058(3) .031(2) .013(2) .019(2) -.009(2) C40 .040(2) .042(2) .056(3) .0004(17) .022(2) -.0131(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 Tb O6 . 2.282(2) yes Tb O3 . 2.296(2) yes Tb O2 . 2.298(2) yes Tb O1 . 2.3006(18) yes Tb O4 . 2.313(2) yes Tb O5 . 2.320(2) yes Tb N1 . 2.527(3) yes N1 C5 . 1.329(4) no N1 C1 . 1.340(4) no N2 C3 . 1.362(4) no N2 C6 . 1.450(5) no N2 C7 . 1.454(5) no O1 C8 . 1.258(4) no O2 C10 . 1.265(4) no O3 C19 . 1.269(4) no O4 C21 . 1.276(4) no O5 C30 . 1.274(4) no O6 C32 . 1.278(3) no C1 C2 . 1.372(5) no C2 C3 . 1.403(5) no C3 C4 . 1.406(5) no C4 C5 . 1.373(5) no C8 C9 . 1.396(4) no C8 C11 . 1.546(4) no C9 C10 . 1.394(4) no C10 C15 . 1.546(4) no C11 C12 . 1.529(5) no C11 C14 . 1.529(4) no C11 C13 . 1.530(4) no C15 C16 . 1.528(5) no C15 C18 . 1.539(4) no C15 C17 . 1.540(5) no C19 C20 . 1.398(4) no C19 C22 . 1.541(4) no C20 C21 . 1.395(5) no C21 C26 . 1.539(4) no C22 C23 . 1.520(5) no C22 C24 . 1.531(6) no C22 C25 . 1.537(5) no C26 C27 . 1.522(5) no C26 C28 . 1.524(5) no C26 C29 . 1.534(5) no C30 C31 . 1.399(4) no C30 C33 . 1.550(4) no C31 C32 . 1.391(4) no C32 C37 . 1.531(4) no C33 C35 . 1.517(5) no C33 C36 . 1.519(5) no C33 C34 . 1.532(4) no C37 C38 . 1.520(5) no C37 C40 . 1.528(5) no C37 C39 . 1.543(6) no C1 H1A . .950 no C2 H2A . .950 no C4 H4A . .950 no C5 H5A . .950 no C6 H6A . .980 no C6 H6B . .980 no C6 H6C . .980 no C7 H7A . .980 no C7 H7B . .980 no C7 H7C . .980 no C9 H9A . .950 no C12 H12A . .980 no C12 H12B . .980 no C12 H12C . .980 no C13 H13A . .980 no C13 H13B . .980 no C13 H13C . .980 no C14 H14A . .980 no C14 H14B . .980 no C14 H14C . .980 no C16 H16A . .980 no C16 H16B . .980 no C16 H16C . .980 no C17 H17A . .980 no C17 H17B . .980 no C17 H17C . .980 no C18 H18A . .980 no C18 H18B . .980 no C18 H18C . .980 no C20 H20A . .950 no C23 H23A . .980 no C23 H23B . .980 no C23 H23C . .980 no C24 H24A . .980 no C24 H24B . .980 no C24 H24C . .980 no C25 H25A . .980 no C25 H25B . .980 no C25 H25C . .980 no C27 H27A . .980 no C27 H27B . .980 no C27 H27C . .980 no C28 H28A . .980 no C28 H28B . .980 no C28 H28C . .980 no C29 H29A . .980 no C29 H29B . .980 no C29 H29C . .980 no C31 H31A . .950 no C34 H34A . .980 no C34 H34B . .980 no C34 H34C . .980 no C35 H35A . .980 no C35 H35B . .980 no C35 H35C . .980 no C36 H36A . .980 no C36 H36B . .980 no C36 H36C . .980 no C38 H38A . .980 no C38 H38B . .980 no C38 H38C . .980 no C39 H39A . .980 no C39 H39B . .980 no C39 H39C . .980 no C40 H40A . .980 no C40 H40B . .980 no C40 H40C . .980 no