#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012167.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_2012167 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 991 _journal_page_last 993 _publ_section_title ; Crystal structures of MEM(TCNQ)~2~ at room temperature and 10 K and the absence of a spin-Peierls transition ; loop_ _publ_author_name 'Figgis, Brian N.' 'Sobolev, Alexandre N.' 'Kepert, Cameron J.' 'Kurmoo, Mohamedally' _chemical_name_common 'MEM(TCNQ)2' _chemical_formula_moiety '2C12 H4 N4 , C7 H16 N O' _chemical_formula_sum 'C31 H24 N9 O' _chemical_formula_weight 538.59 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.8030(10) _cell_length_b 15.353(2) _cell_length_c 6.9850(10) _cell_angle_alpha 112.300(10) _cell_angle_beta 74.440(10) _cell_angle_gamma 111.840(10) _cell_volume 710.7(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.258 _diffrn_ambient_temperature 293(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 N1 .3070(6) .4283(3) .3655(7) .0809(10) Uani d . 1 . . N C2 .3304(5) .3557(3) .3440(7) .0581(9) Uani d . 1 . . C C3 .3556(5) .2638(2) .3178(5) .0521(8) Uani d . 1 . . C C4 .5377(6) .2686(3) .3287(7) .0629(10) Uani d . 1 . . C N5 .6840(5) .2702(3) .3356(8) .0934(14) Uani d . 1 . . N C6 .2070(4) .1760(2) .2896(5) .0456(7) Uani d . 1 . . C C7 .2317(5) .0837(2) .2667(5) .0499(8) Uani d . 1 . . C H7 .3497 .0821 .2662 .060 Uiso calc R 1 . . H C8 .0872(5) -.0001(2) .2459(5) .0460(7) Uani d . 1 . . C H8 .1074 -.0582 .2329 .055 Uiso calc R 1 . . H C9 -.0980(4) -.0017(2) .2433(5) .0455(7) Uani d . 1 . . C C10 -.1220(4) .0895(2) .2660(5) .0494(8) Uani d . 1 . . C H10 -.2402 .0908 .2661 .059 Uiso calc R 1 . . H C11 .0222(5) .1744(2) .2874(6) .0513(8) Uani d . 1 . . C H11 .0013 .2324 .3008 .062 Uiso calc R 1 . . H N12 -.5766(5) -.0873(3) .2278(9) .0908(13) Uani d . 1 . . N C13 -.4317(5) -.0891(3) .2242(7) .0582(9) Uani d . 1 . . C C14 -.2482(4) -.0894(2) .2214(5) .0476(8) Uani d . 1 . . C C15 -.2245(5) -.1803(3) .1977(6) .0526(8) Uani d . 1 . . C N16 -.2044(5) -.2538(2) .1803(6) .0702(9) Uani d . 1 . . N N17 -.3013(6) -.4292(3) -.3651(7) .0884(12) Uani d . 1 . . N C18 -.3245(5) -.3568(3) -.3477(7) .0611(9) Uani d . 1 . . C C19 -.3500(5) -.2665(3) -.3257(6) .0548(9) Uani d . 1 . . C C20 -.5320(6) -.2696(3) -.3421(7) .0651(10) Uani d . 1 . . C N21 -.6771(6) -.2746(3) -.3597(7) .0857(11) Uani d . 1 . . N C22 -.2040(5) -.1779(2) -.2926(5) .0490(8) Uani d . 1 . . C C23 -.2295(4) -.0871(2) -.2713(5) .0504(8) Uani d . 1 . . C H23 -.3473 -.0866 -.2752 .060 Uiso calc R 1 . . H C24 -.0853(5) -.0010(3) -.2454(5) .0523(9) Uani d . 1 . . C H24 -.1063 .0574 -.2292 .063 Uiso calc R 1 . . H C25 .0991(4) -.0004(2) -.2432(5) .0470(7) Uani d . 1 . . C C26 .1237(5) -.0923(2) -.2640(6) .0531(8) Uani d . 1 . . C H26 .2413 -.0937 -.2616 .064 Uiso calc R 1 . . H C27 -.0209(5) -.1764(2) -.2868(5) .0506(8) Uani d . 1 . . C H27 -.0012 -.2346 -.2989 .061 Uiso calc R 1 . . H N28 .5805(5) .0890(3) -.2262(9) .0897(12) Uani d . 1 . . N C29 .4324(6) .0885(3) -.2217(7) .0617(9) Uani d . 1 . . C C30 .2473(5) .0859(2) -.2186(5) .0515(8) Uani d . 1 . . C C31 .2280(6) .1785(3) -.1976(6) .0560(9) Uani d . 1 . . C N32 .2119(6) .2521(3) -.1786(7) .0796(11) Uani d . 1 . . N N33 .0396(6) .4921(2) .0022(6) .0611(10) Uani d PD .835(5) A 1 N C34 .2412(6) .4936(3) -.0517(8) .0715(13) Uani d PD .835(5) A 1 C H34A .2496 .4354 -.0355 .086 Uiso calc PR .835(5) A 1 H H34B .2842 .4904 -.1974 .086 Uiso calc PR .835(5) A 1 H C35 .3675(7) .5837(3) .0812(9) .0724(14) Uani d PD .835(5) A 1 C H35A .4950 .5812 .0382 .087 Uiso calc PR .835(5) A 1 H H35B .3307 .5855 .2265 .087 Uiso calc PR .835(5) A 1 H C36 .1727(6) .6769(3) .1251(11) .100(2) Uani d PD .835(5) A 1 C H36A .1704 .7373 .1130 .120 Uiso calc PR .835(5) A 1 H H36B .1339 .6796 .2708 .120 Uiso calc PR .835(5) A 1 H C37 .0375(6) .5890(3) -.0073(10) .0849(18) Uani d PD .835(5) A 1 C H37A .0711 .5891 -.1513 .102 Uiso calc PR .835(5) A 1 H H37B -.0876 .5947 .0423 .102 Uiso calc PR .835(5) A 1 H C38 -.0401(9) .4777(6) .2114(9) .124(3) Uani d PD .835(5) A 1 C H38A .0301 .5306 .3153 .186 Uiso calc PR .835(5) A 1 H H38B -.1680 .4773 .2454 .186 Uiso calc PR .835(5) A 1 H H38C -.0338 .4159 .2082 .186 Uiso calc PR .835(5) A 1 H C39 -.0681(7) .4062(4) -.1623(9) .0925(18) Uani d PD .835(5) A 1 C H39A -.0121 .4151 -.2981 .111 Uiso calc PR .835(5) A 1 H H39B -.0534 .3459 -.1642 .111 Uiso calc PR .835(5) A 1 H C40 -.2716(9) .3930(6) -.1336(13) .112(2) Uani d PD .835(5) A 1 C H40A -.2888 .4509 -.1382 .168 Uiso calc PR .835(5) A 1 H H40B -.3273 .3366 -.2434 .168 Uiso calc PR .835(5) A 1 H H40C -.3299 .3830 -.0007 .168 Uiso calc PR .835(5) A 1 H O .3567(4) .6699(2) .0602(7) .0832(12) Uani d PD .835(5) A 1 O N33' -.0249(18) .5001(9) -.013(2) .041(4) Uiso d PD .165(5) A 2 N C34' -.226(2) .4999(12) .037(4) .080(8) Uiso d PD .165(5) A 2 C H34C -.2301 .5570 .0124 .096 Uiso calc PR .165(5) A 2 H H34D -.2671 .5080 .1849 .096 Uiso calc PR .165(5) A 2 H C35' -.361(3) .4105(14) -.083(5) .090(11) Uiso d PD .165(5) A 2 C H35C -.4863 .4149 -.0291 .109 Uiso calc PR .165(5) A 2 H H35D -.3337 .4072 -.2288 .109 Uiso calc PR .165(5) A 2 H C36' -.166(2) .3161(12) -.141(4) .080(7) Uiso d PD .165(5) A 2 C H36C -.1631 .2534 -.1411 .096 Uiso calc PR .165(5) A 2 H H36D -.1280 .3190 -.2826 .096 Uiso calc PR .165(5) A 2 H C37' -.031(3) .4017(12) .003(4) .094(9) Uiso d PD .165(5) A 2 C H37C -.0729 .4010 .1461 .112 Uiso calc PR .165(5) A 2 H H37D .0930 .3940 -.0401 .112 Uiso calc PR .165(5) A 2 H C38' .060(4) .513(2) -.223(4) .137(15) Uiso d PD .165(5) A 2 C H38D -.0024 .4570 -.3286 .206 Uiso calc PR .165(5) A 2 H H38E .1902 .5177 -.2479 .206 Uiso calc PR .165(5) A 2 H H38F .0480 .5720 -.2268 .206 Uiso calc PR .165(5) A 2 H C39' .082(3) .5858(17) .153(4) .144(16) Uiso d PD .165(5) A 2 C H39C .0310 .5743 .2873 .173 Uiso calc PR .165(5) A 2 H H39D .0603 .6457 .1622 .173 Uiso calc PR .165(5) A 2 H C40' .289(3) .602(3) .115(6) .100(11) Uiso d PD .165(5) A 2 C H40D .3125 .5459 .1180 .151 Uiso calc PR .165(5) A 2 H H40E .3459 .6599 .2222 .151 Uiso calc PR .165(5) A 2 H H40F .3406 .6121 -.0191 .151 Uiso calc PR .165(5) A 2 H O' -.349(2) .3239(10) -.066(3) .073(5) Uiso d PD .165(5) A 2 O 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 N1 .084(3) .0589(18) .102(3) .0220(17) -.025(2) .0199(19) C2 .0528(19) .0531(18) .070(2) .0118(15) -.0167(17) .0195(16) C3 .052(2) .0531(17) .054(2) .0169(15) -.0123(16) .0162(16) C4 .056(2) .0549(18) .082(3) .0125(15) -.0169(19) .0254(19) N5 .053(2) .089(3) .153(4) .0187(18) -.030(2) .047(3) C6 .0416(15) .0502(16) .0483(19) .0146(12) -.0073(14) .0178(14) C7 .0519(19) .0528(17) .055(2) .0238(15) -.0110(16) .0182(16) C8 .0435(16) .0492(16) .054(2) .0176(12) -.0084(14) .0207(14) C9 .0435(16) .0510(16) .048(2) .0198(13) -.0077(14) .0158(14) C10 .0367(15) .0531(16) .061(2) .0193(13) -.0063(14) .0155(15) C11 .0474(18) .0532(17) .058(2) .0221(14) -.0097(16) .0146(15) N12 .051(2) .0656(19) .158(4) .0200(16) -.021(2) .032(2) C13 .0465(17) .0490(16) .078(3) .0159(14) -.0108(17) .0167(16) C14 .0394(16) .0522(17) .054(2) .0140(13) -.0073(14) .0189(15) C15 .0508(18) .0533(17) .057(2) .0174(14) -.0070(15) .0203(15) N16 .075(2) .0579(17) .090(2) .0258(16) -.0172(19) .0271(17) N17 .090(3) .0587(19) .116(3) .0263(19) -.017(2) .021(2) C18 .055(2) .0531(18) .068(2) .0145(15) -.0089(17) .0128(17) C19 .0456(18) .0590(19) .059(2) .0145(15) -.0072(16) .0190(17) C20 .053(2) .065(2) .078(3) .0151(16) -.0192(18) .0191(19) N21 .066(2) .084(2) .109(3) .0223(19) -.030(2) .022(2) C22 .0533(18) .0517(16) .0459(19) .0214(14) -.0081(15) .0134(14) C23 .0414(16) .0582(18) .058(2) .0173(14) -.0108(15) .0202(16) C24 .0555(19) .0544(18) .057(2) .0254(15) -.0106(17) .0182(16) C25 .0468(16) .0482(15) .049(2) .0162(13) -.0046(14) .0176(14) C26 .0509(18) .0525(17) .064(2) .0236(14) -.0070(17) .0202(16) C27 .0476(17) .0479(16) .061(2) .0207(13) -.0037(15) .0189(15) N28 .048(2) .089(2) .131(4) .0181(18) -.012(2) .038(2) C29 .052(2) .0547(18) .078(3) .0143(15) -.0064(19) .0241(18) C30 .057(2) .0521(18) .052(2) .0244(15) -.0049(16) .0181(16) C31 .059(2) .0533(18) .058(2) .0142(15) -.0117(17) .0207(16) N32 .096(3) .0591(18) .091(3) .0273(19) -.016(2) .0263(18) N33 .062(2) .0504(17) .069(2) .0170(15) -.0055(17) .0196(13) C34 .074(2) .0516(19) .091(3) .0287(17) -.013(2) .0147(18) C35 .067(3) .060(2) .096(3) .0212(19) -.014(2) .027(2) C36 .058(2) .0453(19) .177(6) .0180(16) -.020(3) .011(2) C37 .054(2) .056(2) .146(5) .0201(16) -.019(2) .028(2) C38 .095(4) .164(6) .082(3) -.012(3) .001(3) .066(4) C39 .079(3) .070(3) .092(3) .002(2) -.021(2) .001(2) C40 .084(4) .120(5) .127(5) .004(3) -.034(4) .046(4) O .0624(16) .0544(15) .140(3) .0128(12) -.0214(16) .0385(17) 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 N1 C2 . 1.143(5) no C2 C3 . 1.432(5) no C3 C4 . 1.417(6) no C3 C6 . 1.400(5) no C4 N5 . 1.146(5) no C6 C7 . 1.444(5) no C7 C8 . 1.347(5) no C8 C9 . 1.440(5) no C9 C10 . 1.426(5) no C10 C11 . 1.356(5) no C11 C6 . 1.437(4) no N12 C13 . 1.135(5) no C13 C14 . 1.428(5) no C14 C9 . 1.405(4) no C14 C15 . 1.418(5) no C15 N16 . 1.154(5) no N17 C18 . 1.149(5) no C18 C19 . 1.418(5) no C19 C20 . 1.438(5) no C19 C22 . 1.397(5) no C20 N21 . 1.142(5) no C22 C23 . 1.427(5) no C23 C24 . 1.367(5) no C24 C25 . 1.439(5) no C25 C26 . 1.443(5) no C26 C27 . 1.350(5) no C27 C22 . 1.432(5) no N28 C29 . 1.145(5) no C29 C30 . 1.424(6) no C30 C25 . 1.385(5) no C30 C31 . 1.433(5) no C31 N32 . 1.137(5) no N33 C34 . 1.509(5) no N33 C37 . 1.520(5) no N33 C38 . 1.492(6) no N33 C39 . 1.519(5) no C34 C35 . 1.499(6) no C35 O . 1.420(5) no C36 O . 1.417(5) no C36 C37 . 1.518(6) no C39 C40 . 1.491(8) no N33' C34' . 1.509(14) no N33' C37' . 1.538(15) no N33' C38' . 1.494(16) no N33' C39' . 1.520(16) no C34' C35' . 1.490(17) no C35' O' . 1.416(17) no C36' O' . 1.416(16) no C36' C37' . 1.541(17) no C39' C40' . 1.505(19) no