#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011578.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_2011578 _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 ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Clegg, William' 'Sage, Ian' 'Oswald, Iain' 'Brough, Peter' 'Bourhill, Grant' _chemical_formula_sum 'C40 H67 N2 O6 Sm' _chemical_formula_iupac '[Sm (C11 H19 O2)3 (C7 H10 N2)]' _chemical_formula_weight 822.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.9846(5) _cell_length_b 18.9758(8) _cell_length_c 11.0865(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.833(2) _cell_angle_gamma 90.00 _cell_volume 2159.80(17) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.264 _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 Sm .766607(13) .749890(12) .808759(12) .02455(4) Uani d . 1 . . Sm N1 .7285(3) .70142(15) .5810(3) .0313(6) Uani d . 1 . . N N2 .6769(3) .62563(19) .2101(3) .0430(8) Uani d . 1 . . N O1 .95876(18) .7439(3) .98822(18) .0313(6) Uani d . 1 . . O O2 .8407(2) .63324(12) .8362(2) .0330(5) Uani d . 1 . . O O3 .6282(2) .83801(13) .6886(2) .0339(6) Uani d . 1 . . O O4 .8919(2) .82766(13) .7351(2) .0331(6) Uani d . 1 . . O O5 .5631(2) .69905(12) .7858(2) .0305(5) Uani d . 1 . . O O6 .6981(2) .79663(13) .9679(2) .0314(6) Uani d . 1 . . O C1 .6107(3) .6881(2) .4943(3) .0420(10) Uani d . 1 . . C H1A .5371 .6975 .5179 .050 Uiso calc R 1 . . H C2 .5888(3) .6616(2) .3723(3) .0427(10) Uani d . 1 . . C H2A .5025 .6514 .3164 .051 Uiso calc R 1 . . H C3 .6938(3) .64958(19) .3306(3) .0331(8) Uani d . 1 . . C C4 .8163(3) .6634(2) .4220(3) .0402(9) Uani d . 1 . . C H4A .8922 .6552 .4017 .048 Uiso calc R 1 . . H C5 .8277(3) .6887(2) .5412(3) .0402(9) Uani d . 1 . . C H5A .9130 .6979 .6004 .048 Uiso calc R 1 . . H C6 .5458(4) .6151(3) .1170(4) .0565(13) Uani d . 1 . . C H6A .4957 .5860 .1558 .085 Uiso calc R 1 . . H H6B .5505 .5914 .0403 .085 Uiso calc R 1 . . H H6C .5028 .6609 .0922 .085 Uiso calc R 1 . . H C7 .7816(4) .6271(3) .1601(4) .0576(12) Uani d . 1 . . C H7A .8152 .6752 .1648 .086 Uiso calc R 1 . . H H7B .7490 .6113 .0700 .086 Uiso calc R 1 . . H H7C .8517 .5956 .2114 .086 Uiso calc R 1 . . H C8 1.0332(3) .69689(19) 1.0569(3) .0254(7) Uani d . 1 . . C C9 1.0235(3) .62531(18) 1.0254(3) .0270(7) Uani d . 1 . . C H9A 1.0851 .5941 1.0823 .032 Uiso calc R 1 . . H C10 .9297(3) .59684(18) .9163(3) .0248(7) Uani d . 1 . . C C11 1.1398(3) .72441(18) 1.1800(3) .0322(8) Uani d . 1 . . C C12 1.2181(4) .6657(2) 1.2689(3) .0526(11) Uani d . 1 . . C H12A 1.2822 .6866 1.3464 .079 Uiso calc R 1 . . H H12B 1.2632 .6377 1.2234 .079 Uiso calc R 1 . . H H12C 1.1590 .6353 1.2939 .079 Uiso calc R 1 . . H C13 1.2314(3) .7704(2) 1.1361(3) .0485(14) Uani d . 1 . . C H13A 1.2963 .7926 1.2115 .073 Uiso calc R 1 . . H H13B 1.1807 .8069 1.0771 .073 Uiso calc R 1 . . H H13C 1.2756 .7410 1.0917 .073 Uiso calc R 1 . . H C14 1.0760(3) .7706(2) 1.2541(3) .0409(12) Uani d . 1 . . C H14A 1.1436 .7920 1.3284 .061 Uiso calc R 1 . . H H14B 1.0186 .7416 1.2841 .061 Uiso calc R 1 . . H H14C 1.0248 .8078 1.1970 .061 Uiso calc R 1 . . H C15 .9265(3) .51740(19) .8853(3) .0324(8) Uani d . 1 . . C C16 .9480(4) .5102(2) .7555(4) .0545(11) Uani d . 1 . . C H16A 1.0355 .5268 .7656 .082 Uiso calc R 1 . . H H16B .8830 .5385 .6897 .082 Uiso calc R 1 . . H H16C .9390 .4606 .7289 .082 Uiso calc R 1 . . H C17 1.0288(4) .4747(2) .9891(4) .0461(10) Uani d . 1 . . C H17A 1.0198 .4830 1.0728 .069 Uiso calc R 1 . . H H17B 1.1159 .4891 .9935 .069 Uiso calc R 1 . . H H17C 1.0164 .4244 .9678 .069 Uiso calc R 1 . . H C18 .7902(3) .4893(2) .8711(4) .0416(9) Uani d . 1 . . C H18A .7770 .4939 .9536 .062 Uiso calc R 1 . . H H18B .7834 .4396 .8456 .062 Uiso calc R 1 . . H H18C .7235 .5166 .8049 .062 Uiso calc R 1 . . H C19 .6347(3) .89161(19) .6234(3) .0314(8) Uani d . 1 . . C C20 .7501(3) .9149(2) .6077(3) .0345(8) Uani d . 1 . . C H20A .7455 .9559 .5570 .041 Uiso calc R 1 . . H C21 .8714(3) .88129(19) .6624(3) .0304(8) Uani d . 1 . . C C22 .5052(3) .93128(19) .5589(3) .0351(8) Uani d . 1 . . C C23 .4567(4) .9520(3) .6676(4) .0654(14) Uani d . 1 . . C H23A .3720 .9755 .6308 .098 Uiso calc R 1 . . H H23B .5195 .9842 .7272 .098 Uiso calc R 1 . . H H23C .4477 .9097 .7142 .098 Uiso calc R 1 . . H C24 .5150(6) .9970(4) .4826(5) .0483(14) Uani d . 1 . . C H24A .4288 1.0186 .4442 .072 Uiso calc R 1 . . H H24B .5475 .9836 .4142 .072 Uiso calc R 1 . . H H24C .5752 1.0308 .5408 .072 Uiso calc R 1 . . H C25 .4092(4) .8801(2) .4671(4) .0596(12) Uani d . 1 . . C H25A .3243 .9031 .4283 .089 Uiso calc R 1 . . H H25B .4001 .8383 .5151 .089 Uiso calc R 1 . . H H25C .4417 .8660 .3990 .089 Uiso calc R 1 . . H C26 .9889(3) .9086(2) .6295(3) .0391(9) Uani d . 1 . . C C27 1.1135(4) .8983(3) .7459(4) .0588(13) Uani d . 1 . . C H27A 1.1887 .9113 .7227 .088 Uiso calc R 1 . . H H27B 1.1209 .8488 .7728 .088 Uiso calc R 1 . . H H27C 1.1110 .9282 .8170 .088 Uiso calc R 1 . . H C28 .9962(4) .8630(3) .5189(4) .0639(14) Uani d . 1 . . C H28A 1.0686 .8790 .4937 .096 Uiso calc R 1 . . H H28B .9144 .8670 .4450 .096 Uiso calc R 1 . . H H28C 1.0103 .8137 .5470 .096 Uiso calc R 1 . . H C29 .9768(4) .9858(3) .5884(5) .0765(16) Uani d . 1 . . C H29A 1.0582 1.0014 .5794 .115 Uiso calc R 1 . . H H29B .9593 1.0146 .6538 .115 Uiso calc R 1 . . H H29C .9050 .9911 .5055 .115 Uiso calc R 1 . . H C30 .4675(3) .71808(17) .8178(3) .0270(7) Uani d . 1 . . C C31 .4752(3) .77199(16) .9065(3) .0288(8) Uani d . 1 . . C H31A .3972 .7845 .9198 .035 Uiso calc R 1 . . H C32 .5879(3) .80875(18) .9770(3) .0263(7) Uani d . 1 . . C C33 .3385(3) .6783(2) .7486(3) .0318(8) Uani d . 1 . . C C34 .2423(3) .6803(2) .8221(4) .0494(11) Uani d . 1 . . C H34A .2178 .7292 .8302 .074 Uiso calc R 1 . . H H34B .2840 .6599 .9082 .074 Uiso calc R 1 . . H H34C .1643 .6530 .7744 .074 Uiso calc R 1 . . H C35 .3674(4) .6026(2) .7280(5) .0722(15) Uani d . 1 . . C H35A .4290 .6008 .6822 .108 Uiso calc R 1 . . H H35B .2865 .5787 .6766 .108 Uiso calc R 1 . . H H35C .4055 .5790 .8117 .108 Uiso calc R 1 . . H C36 .2751(4) .7151(3) .6195(3) .0690(16) Uani d . 1 . . C H36A .3336 .7131 .5704 .104 Uiso calc R 1 . . H H36B .2580 .7645 .6343 .104 Uiso calc R 1 . . H H36C .1928 .6916 .5708 .104 Uiso calc R 1 . . H C37 .5876(3) .8649(2) 1.0769(4) .0334(9) Uani d . 1 . . C C38 .6888(5) .9199(3) 1.0852(6) .0757(16) Uani d . 1 . . C H38A .6638 .9458 1.0034 .113 Uiso calc R 1 . . H H38B .7732 .8971 1.1021 .113 Uiso calc R 1 . . H H38C .6952 .9528 1.1554 .113 Uiso calc R 1 . . H C39 .6207(5) .8258(3) 1.2060(4) .0634(13) Uani d . 1 . . C H39A .5508 .7924 1.2005 .095 Uiso calc R 1 . . H H39B .6296 .8598 1.2751 .095 Uiso calc R 1 . . H H39C .7028 .8001 1.2248 .095 Uiso calc R 1 . . H C40 .4568(4) .9016(2) 1.0466(5) .0546(12) Uani d . 1 . . C H40A .4285 .9210 .9590 .082 Uiso calc R 1 . . H H40B .4656 .9398 1.1085 .082 Uiso calc R 1 . . H H40C .3921 .8676 1.0526 .082 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 .02617(7) .02620(7) .02198(6) .00443(17) .00943(5) .00068(16) N1 .0393(16) .0280(17) .0268(15) .0042(13) .0120(13) -.0015(12) N2 .055(2) .046(2) .0313(17) .0004(18) .0195(16) -.0080(15) O1 .0332(9) .0249(17) .0313(9) .0018(17) .0061(8) -.0020(16) O2 .0323(12) .0263(14) .0331(13) .0017(11) .0027(10) -.0030(11) O3 .0320(12) .0354(15) .0379(13) .0050(11) .0169(11) .0105(12) O4 .0272(12) .0363(15) .0354(13) .0016(11) .0106(10) .0016(12) O5 .0314(12) .0288(14) .0326(12) .0009(10) .0132(10) -.0040(10) O6 .0278(12) .0418(15) .0261(12) .0040(11) .0113(10) -.0086(10) C1 .037(2) .063(3) .0302(19) -.0021(19) .0173(17) -.0027(19) C2 .038(2) .061(3) .0290(19) -.0105(19) .0117(16) -.0062(18) C3 .043(2) .031(2) .0276(18) -.0018(17) .0158(16) -.0005(15) C4 .037(2) .056(3) .034(2) .0106(19) .0204(17) -.0015(19) C5 .0285(18) .057(3) .034(2) .0033(18) .0087(16) -.0029(18) C6 .065(3) .069(4) .028(2) -.014(3) .007(2) -.008(2) C7 .072(3) .072(4) .038(2) .006(3) .030(2) -.009(2) C8 .0239(16) .034(2) .0224(16) -.0015(15) .0125(13) -.0037(15) C9 .0256(16) .030(2) .0251(17) .0066(15) .0082(14) .0013(14) C10 .0250(16) .0289(19) .0254(16) .0010(14) .0151(14) -.0025(14) C11 .0270(17) .041(2) .0238(16) -.0023(14) .0039(14) -.0074(14) C12 .044(2) .063(3) .034(2) .002(2) -.0074(17) -.008(2) C13 .0421(19) .065(4) .0414(18) -.024(2) .0180(16) -.021(2) C14 .0402(18) .050(3) .0318(17) -.0037(17) .0123(15) -.0173(17) C15 .0349(19) .028(2) .037(2) .0032(16) .0162(16) -.0033(16) C16 .091(3) .034(2) .049(2) -.004(2) .039(2) -.0153(19) C17 .047(2) .025(2) .065(3) .0069(18) .017(2) .001(2) C18 .041(2) .025(2) .053(2) -.0090(17) .0098(17) -.0047(18) C19 .0366(19) .027(2) .0289(18) .0000(16) .0100(15) -.0019(15) C20 .0343(19) .036(2) .0353(19) .0017(16) .0147(16) .0096(16) C21 .0348(19) .034(2) .0263(17) -.0034(16) .0152(15) -.0047(16) C22 .0342(19) .031(2) .0373(19) .0047(16) .0087(16) .0087(16) C23 .068(3) .071(4) .068(3) .037(3) .037(2) .022(3) C24 .048(3) .045(3) .053(3) .010(2) .020(2) .020(3) C25 .041(2) .055(3) .063(3) .002(2) -.006(2) .011(2) C26 .038(2) .044(2) .040(2) -.0039(18) .0186(17) -.0036(18) C27 .039(2) .086(4) .054(3) -.016(2) .019(2) -.007(2) C28 .064(3) .090(4) .056(3) -.021(3) .043(2) -.025(3) C29 .059(3) .056(3) .130(5) -.007(3) .053(3) .023(3) C30 .0282(17) .0242(17) .0280(18) -.0024(14) .0094(15) .0045(14) C31 .0293(17) .026(2) .0359(18) .0000(13) .0174(15) -.0033(14) C32 .0343(18) .0233(18) .0260(17) -.0005(15) .0164(14) .0007(14) C33 .0316(18) .040(2) .0277(17) -.0067(16) .0147(15) -.0033(16) C34 .044(2) .062(3) .049(2) -.024(2) .0267(19) -.015(2) C35 .054(3) .046(3) .111(4) -.019(2) .023(3) -.037(3) C36 .052(3) .106(4) .035(2) -.024(2) -.0022(19) .013(2) C37 .0308(19) .035(2) .040(2) -.0071(17) .0194(17) -.0106(17) C38 .076(3) .050(3) .125(4) -.030(3) .065(3) -.046(3) C39 .091(3) .067(4) .031(2) .016(3) .020(2) -.013(2) C40 .051(3) .045(3) .076(3) -.001(2) .034(2) -.021(2) 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 O6 . 2.326(2) yes Sm O1 . 2.3323(19) yes Sm O3 . 2.333(2) yes Sm O2 . 2.341(2) yes Sm O4 . 2.354(2) yes Sm O5 . 2.364(2) yes Sm N1 . 2.578(3) yes N1 C1 . 1.334(4) no N1 C5 . 1.334(4) no N2 C3 . 1.359(4) no N2 C7 . 1.444(5) no N2 C6 . 1.457(5) no O1 C8 . 1.265(5) no O2 C10 . 1.267(4) no O3 C19 . 1.265(4) no O4 C21 . 1.268(4) no O5 C30 . 1.275(4) no O6 C32 . 1.271(4) no C1 C2 . 1.383(5) no C2 C3 . 1.405(5) no C3 C4 . 1.392(5) no C4 C5 . 1.370(5) no C8 C9 . 1.397(5) no C8 C11 . 1.540(4) no C9 C10 . 1.389(4) no C10 C15 . 1.544(5) no C11 C14 . 1.531(4) no C11 C12 . 1.532(5) no C11 C13 . 1.536(5) no C15 C17 . 1.525(5) no C15 C18 . 1.544(4) no C15 C16 . 1.545(5) no C19 C20 . 1.411(4) no C19 C22 . 1.542(5) no C20 C21 . 1.406(5) no C21 C26 . 1.550(5) no C22 C25 . 1.525(5) no C22 C23 . 1.532(5) no C22 C24 . 1.532(7) no C26 C27 . 1.523(5) no C26 C28 . 1.526(5) no C26 C29 . 1.526(6) no C30 C31 . 1.401(4) no C30 C33 . 1.547(4) no C31 C32 . 1.393(4) no C32 C37 . 1.539(5) no C33 C35 . 1.506(5) no C33 C36 . 1.521(5) no C33 C34 . 1.547(4) no C37 C38 . 1.504(5) no C37 C40 . 1.522(5) no C37 C39 . 1.537(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