data_2012168 _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 7.7730(10) _cell_length_b 15.315(2) _cell_length_c 6.8347(9) _cell_angle_alpha 113.249(8) _cell_angle_beta 73.569(9) _cell_angle_gamma 111.796(9) _cell_volume 685.2(2) _cell_formula_units_Z 1 _cell_measurement_temperature 10.0(5) _exptl_crystal_density_diffrn 1.305 _diffrn_ambient_temperature 10.0(5) 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 .30874(16) .43209(8) .36559(18) .0127(2) Uani d . 1 . . N C2 .33242(16) .35760(9) .33937(19) .0093(2) Uani d . 1 . . C C3 .35861(16) .26560(8) .30954(18) .0084(2) Uani d . 1 . . C C4 .54277(18) .26775(9) .3121(2) .0098(2) Uani d . 1 . . C N5 .69176(16) .26843(9) .3135(2) .0138(2) Uani d . 1 . . N C6 .20817(15) .17709(9) .28578(18) .0077(2) Uani d . 1 . . C C7 .23392(16) .08566(9) .26440(18) .0079(2) Uani d . 1 . . C H7 .357(3) .0788(17) .256(4) .020(5) Uiso d . 1 . . H C8 .08668(16) .00030(9) .24551(18) .0080(2) Uani d . 1 . . C H8 .103(3) -.0645(17) .234(4) .019(5) Uiso d . 1 . . H C9 -.09829(16) -.00013(8) .24675(18) .0075(2) Uani d . 1 . . C C10 -.12459(16) .09156(9) .26961(19) .0085(2) Uani d . 1 . . C H10 -.252(3) .0925(15) .277(3) .015(5) Uiso d . 1 . . H C11 .02250(16) .17683(9) .28887(18) .0080(2) Uani d . 1 . . C H11 -.002(3) .2381(16) .306(4) .017(5) Uiso d . 1 . . H N12 -.58306(16) -.08424(8) .23928(19) .0127(2) Uani d . 1 . . N C13 -.43519(17) -.08765(9) .2320(2) .0091(2) Uani d . 1 . . C C14 -.24987(16) -.08801(9) .22446(18) .0081(2) Uani d . 1 . . C C15 -.22617(16) -.17982(9) .20197(19) .0083(2) Uani d . 1 . . C N16 -.20334(15) -.25327(8) .18435(17) .0111(2) Uani d . 1 . . N N17 -.31420(15) -.43080(8) -.35218(18) .0125(2) Uani d . 1 . . N C18 -.33671(16) -.35771(9) -.33737(19) .0091(2) Uani d . 1 . . C C19 -.36058(15) -.26626(8) -.31819(18) .0085(2) Uani d . 1 . . C C20 -.54269(18) -.26983(9) -.3336(2) .0092(2) Uani d . 1 . . C N21 -.68991(16) -.27357(8) -.35009(18) .0124(2) Uani d . 1 . . N C22 -.21220(16) -.17841(8) -.28823(18) .0076(2) Uani d . 1 . . C C23 -.23732(16) -.08627(9) -.26662(18) .0081(2) Uani d . 1 . . C H23 -.364(3) -.0870(15) -.265(3) .010(4) Uiso d . 1 . . H C24 -.09012(16) -.00141(9) -.24531(19) .0081(2) Uani d . 1 . . C H24 -.106(3) .0613(15) -.233(3) .013(5) Uiso d . 1 . . H C25 .09538(16) -.00207(8) -.24551(18) .0075(2) Uani d . 1 . . C C26 .11990(16) -.09460(9) -.26716(18) .0080(2) Uani d . 1 . . C H26 .242(3) -.0971(16) -.266(3) .013(4) Uiso d . 1 . . H C27 -.02770(16) -.17861(9) -.28556(19) .0082(2) Uani d . 1 . . C H27 -.012(3) -.2416(16) -.294(3) .014(5) Uiso d . 1 . . H N28 .58364(16) .08795(9) -.2346(2) .0131(2) Uani d . 1 . . N C29 .43249(17) .08574(9) -.22985(19) .0092(2) Uani d . 1 . . C C30 .24565(16) .08433(9) -.22420(18) .0081(2) Uani d . 1 . . C C31 .22483(17) .17696(9) -.20085(19) .0090(2) Uani d . 1 . . C N32 .20984(16) .25235(8) -.18072(18) .0130(2) Uani d . 1 . . N N33 .04730(14) .49155(7) .00450(16) .00794(17) Uani d . 1 . . N C34 .25124(16) .49271(8) -.04326(19) .00880(19) Uani d . 1 . . C H34A .249(3) .4339(16) -.026(3) .019(5) Uiso d . 1 . . H H34B .292(2) .4876(12) -.190(3) .005(4) Uiso d . 1 . . H C35 .37101(16) .58790(9) .09732(19) .0096(2) Uani d . 1 . . C H35A .495(3) .5864(15) .055(3) .014(4) Uiso d . 1 . . H H35B .331(3) .5934(14) .249(3) .012(4) Uiso d . 1 . . H C36 .17409(16) .67818(9) .1252(2) .0112(2) Uani d . 1 . . C H36A .177(3) .7347(15) .106(3) .011(4) Uiso d . 1 . . H H36B .133(2) .6874(12) .272(3) .004(3) Uiso d . 1 . . H C37 .04250(15) .58668(8) -.0109(2) .0096(2) Uani d . 1 . . C H37A .080(3) .5815(14) -.163(3) .011(4) Uiso d . 1 . . H H37B -.085(3) .5889(15) .039(3) .015(4) Uiso d . 1 . . H C38 -.04077(17) .48226(10) .22377(19) .0127(2) Uani d . 1 . . C H38A .029(3) .5377(15) .334(3) .012(4) Uiso d . 1 . . H H38B -.166(3) .4861(14) .259(3) .012(4) Uiso d . 1 . . H H38C -.041(3) .4176(16) .224(4) .020(5) Uiso d . 1 . . H C39 -.05429(16) .40143(9) -.16591(19) .0105(2) Uani d . 1 . . C H39A .010(3) .4110(14) -.297(3) .016(4) Uiso d . 1 . . H H39B -.032(3) .3455(16) -.156(3) .020(5) Uiso d . 1 . . H C40 -.26213(17) .38751(10) -.1427(2) .0130(2) Uani d . 1 . . C H40A -.286(3) .4457(18) -.149(4) .027(6) Uiso d . 1 . . H H40B -.306(3) .3302(17) -.253(4) .026(5) Uiso d . 1 . . H H40C -.324(3) .3816(17) -.010(4) .023(5) Uiso d . 1 . . H O .36237(12) .67293(6) .06469(14) .01027(17) Uani d . 1 . . 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 .0115(5) .0127(5) .0147(5) .0033(4) -.0037(4) .0045(4) C2 .0069(5) .0113(5) .0101(5) .0018(4) -.0031(4) .0035(4) C3 .0072(5) .0091(5) .0106(5) .0026(4) -.0029(4) .0036(4) C4 .0085(5) .0090(5) .0119(5) .0015(4) -.0030(4) .0035(4) N5 .0099(5) .0126(5) .0205(5) .0025(4) -.0048(4) .0060(4) C6 .0060(5) .0096(5) .0085(5) .0024(4) -.0019(4) .0033(4) C7 .0064(5) .0097(5) .0091(5) .0029(4) -.0025(4) .0032(4) C8 .0064(5) .0095(5) .0092(5) .0027(4) -.0026(4) .0028(4) C9 .0068(5) .0087(5) .0082(5) .0030(4) -.0018(4) .0028(4) C10 .0076(5) .0084(5) .0104(5) .0029(4) -.0028(4) .0028(4) C11 .0062(5) .0083(5) .0101(5) .0024(4) -.0021(4) .0028(4) N12 .0103(5) .0107(5) .0183(5) .0032(4) -.0036(4) .0048(4) C13 .0089(5) .0074(5) .0113(5) .0018(4) -.0022(4) .0034(4) C14 .0061(5) .0095(5) .0096(5) .0023(4) -.0021(4) .0035(4) C15 .0062(5) .0104(5) .0087(5) .0016(4) -.0025(4) .0033(4) N16 .0093(5) .0119(5) .0138(5) .0037(4) -.0034(4) .0043(4) N17 .0115(5) .0119(5) .0149(5) .0047(4) -.0019(4) .0041(4) C18 .0059(5) .0104(5) .0097(5) .0008(4) -.0023(4) .0027(4) C19 .0058(5) .0100(5) .0100(5) .0023(4) -.0020(4) .0032(4) C20 .0099(5) .0081(5) .0103(5) .0030(4) -.0028(4) .0028(4) N21 .0105(5) .0134(5) .0142(5) .0041(4) -.0036(4) .0038(4) C22 .0069(5) .0087(5) .0081(5) .0031(4) -.0019(4) .0023(4) C23 .0072(5) .0088(5) .0095(5) .0028(4) -.0022(4) .0032(4) C24 .0073(5) .0094(5) .0093(5) .0034(4) -.0018(4) .0035(4) C25 .0064(5) .0095(5) .0077(5) .0028(4) -.0018(4) .0031(4) C26 .0064(5) .0091(5) .0097(5) .0029(4) -.0022(4) .0031(4) C27 .0065(5) .0097(5) .0098(5) .0030(4) -.0024(4) .0031(4) N28 .0100(5) .0136(5) .0172(5) .0041(4) -.0034(4) .0051(4) C29 .0091(5) .0088(5) .0099(5) .0023(4) -.0019(4) .0032(4) C30 .0072(5) .0085(5) .0097(5) .0029(4) -.0020(4) .0033(4) C31 .0070(5) .0107(5) .0098(5) .0026(4) -.0024(4) .0032(4) N32 .0136(5) .0125(5) .0149(5) .0050(4) -.0034(4) .0045(4) N33 .0069(4) .0076(4) .0098(4) .0022(3) -.0018(3) .0030(3) C34 .0063(4) .0089(4) .0118(5) .0029(3) -.0021(4) .0028(4) C35 .0087(5) .0085(4) .0121(5) .0024(4) -.0037(4) .0027(4) C36 .0083(5) .0082(5) .0164(5) .0032(4) -.0029(4) .0019(4) C37 .0082(5) .0071(4) .0158(5) .0026(4) -.0034(4) .0046(4) C38 .0106(5) .0163(5) .0101(5) .0019(4) -.0008(4) .0057(4) C39 .0089(5) .0091(5) .0123(5) .0017(4) -.0050(4) .0009(4) C40 .0079(5) .0155(5) .0156(5) .0020(4) -.0046(4) .0047(4) O .0077(3) .0092(4) .0153(4) .0027(3) -.0023(3) .0050(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 N1 C2 . 1.159(2) no C2 C3 . 1.425(2) no C3 C4 . 1.424(2) no C3 C6 . 1.410(2) no C4 N5 . 1.157(2) no C6 C7 . 1.433(2) no C7 C8 . 1.369(2) no C7 H7 . .99(2) no C8 C9 . 1.433(2) no C8 H8 . 1.02(2) no C9 C10 . 1.435(2) no C10 C11 . 1.368(2) no C10 H10 . .98(2) no C11 C6 . 1.436(2) no C11 H11 . .98(2) no N12 C13 . 1.156(2) no C13 C14 . 1.429(2) no C14 C9 . 1.409(2) no C14 C15 . 1.428(2) no C15 N16 . 1.158(2) no N17 C18 . 1.158(2) no C18 C19 . 1.431(2) no C19 C20 . 1.428(2) no C19 C22 . 1.395(2) no C20 N21 . 1.160(2) no C22 C23 . 1.441(2) no C23 C24 . 1.364(2) no C23 H23 . .98(2) no C24 C25 . 1.445(2) no C24 H24 . .98(2) no C25 C26 . 1.444(2) no C26 C27 . 1.358(2) no C26 H26 . .96(2) no C27 C22 . 1.441(2) no C27 H27 . .99(2) no N28 C29 . 1.154(2) no C29 C30 . 1.434(2) no C30 C25 . 1.390(2) no C30 C31 . 1.429(2) no C31 N32 . 1.154(2) no N33 C34 . 1.5200(10) no N33 C37 . 1.5160(10) no N33 C38 . 1.500(2) no N33 C39 . 1.5250(10) no C34 C35 . 1.519(2) no C34 H34A . .95(2) no C34 H34B . .94(2) no C35 O . 1.4330(10) no C35 H35A . .93(2) no C35 H35B . .98(2) no C36 O . 1.4280(10) no C36 C37 . 1.523(2) no C36 H36A . .92(2) no C36 H36B . .93(2) no C37 H37A . .98(2) no C37 H37B . .96(2) no C38 H38A . .98(2) no C38 H38B . .95(2) no C38 H38C . .99(2) no C39 C40 . 1.519(2) no C39 H39A . .93(2) no C39 H39B . .96(2) no C40 H40A . .99(2) no C40 H40B . .92(2) no C40 H40C . .92(2) no