data_2007091 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 418 _journal_page_last 421 _publ_section_title ; A Perforated Molecular Tape in the 1:1 Salt of 4,4'-Trimethylenedipyridine and 1,3,5-Benzenetricarboxylic Acid ; loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'McManus, Gordon D.' 'Meehan, Paul R.' _chemical_formula_moiety '(C13 H15 N2) 1+ (C9 H5 O6) 1-' _chemical_formula_sum 'C22 H20 N2 O6' _chemical_formula_weight 408.40 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.7233(8) _cell_length_b 8.8573(8) _cell_length_c 17.0033(12) _cell_angle_alpha 99.151(8) _cell_angle_beta 94.253(10) _cell_angle_gamma 92.019(7) _cell_volume 995.77(16) _cell_formula_units_Z 2 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.362 _diffrn_ambient_temperature 294.0(10) 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 O11 .42914(18) .23151(15) .00786(7) .0553(4) Uani d . 1 . . O O12 .6616(2) .25209(16) -.07554(8) .0701(5) Uani d . 1 . . O O31 .6713(2) -.11093(17) -.32188(9) .0781(5) Uani d . 1 . . O O32 .4574(2) -.31256(17) -.35059(9) .0747(5) Uani d . 1 . . O O51 -.1188(2) -.1401(2) -.07202(9) .0903(6) Uani d . 1 . . O O52 -.1436(2) -.30997(17) -.18282(8) .0704(5) Uani d . 1 . . O C1 .4098(3) .0561(2) -.11510(10) .0426(4) Uani d . 1 . . C C2 .4997(3) -.0018(2) -.18355(11) .0460(5) Uani d . 1 . . C C3 .4122(3) -.1247(2) -.23770(10) .0460(5) Uani d . 1 . . C C4 .2294(3) -.1888(2) -.22376(10) .0463(5) Uani d . 1 . . C C5 .1368(3) -.1322(2) -.15559(10) .0429(4) Uani d . 1 . . C C6 .2282(3) -.0107(2) -.10179(10) .0453(5) Uani d . 1 . . C C11 .5103(3) .1890(2) -.05771(11) .0469(5) Uani d . 1 . . C C13 .5144(3) -.1926(2) -.30907(12) .0541(5) Uani d . 1 . . C C15 -.0558(3) -.2050(2) -.13956(11) .0490(5) Uani d . 1 . . C N21 .6343(2) .45205(19) .09989(9) .0513(4) Uani d . 1 . . N C22 .5718(3) .4997(2) .17129(11) .0524(5) Uani d . 1 . . C C23 .6803(3) .6095(2) .22428(11) .0505(5) Uani d . 1 . . C C24 .8570(3) .6732(2) .20436(10) .0437(4) Uani d . 1 . . C C25 .9159(3) .6221(2) .12861(11) .0565(5) Uani d . 1 . . C C26 .8021(3) .5120(2) .07799(12) .0591(6) Uani d . 1 . . C N31 .8639(3) .7692(2) .55626(10) .0694(5) Uani d . 1 . . N C32 1.0441(4) .8217(3) .54442(13) .0718(7) Uani d . 1 . . C C33 1.1417(3) .7707(2) .47791(12) .0630(6) Uani d . 1 . . C C34 1.0514(3) .6589(2) .41873(11) .0488(5) Uani d . 1 . . C C35 .8650(3) .6026(2) .43178(11) .0567(5) Uani d . 1 . . C C36 .7762(3) .6593(3) .49980(13) .0661(6) Uani d . 1 . . C C41 .9841(3) .7902(2) .26184(11) .0513(5) Uani d . 1 . . C C42 1.1781(3) .7280(2) .29230(11) .0520(5) Uani d . 1 . . C C43 1.1512(3) .6040(2) .34357(11) .0545(5) Uani d . 1 . . C H31 .738(3) -.167(2) -.3674(16) .117 Uiso calc R 1 . . H H51 -.234(5) -.185(3) -.0646(9) .136 Uiso calc R 1 . . H H2 .6210 .0424 -.1935 .055 Uiso calc R 1 . . H H4 .1688 -.2698 -.2602 .056 Uiso calc R 1 . . H H6 .1665 .0266 -.0559 .054 Uiso calc R 1 . . H H21 .5554(16) .3710(17) .0624(8) .062 Uiso calc R 1 . . H H22 .4533 .4580 .1854 .063 Uiso calc R 1 . . H H23 .6351 .6420 .2743 .061 Uiso calc R 1 . . H H25 1.0326 .6627 .1124 .068 Uiso calc R 1 . . H H26 .8423 .4781 .0273 .071 Uiso calc R 1 . . H H32 1.1079 .8972 .5833 .086 Uiso calc R 1 . . H H33 1.2686 .8113 .4726 .076 Uiso calc R 1 . . H H35 .7991 .5257 .3943 .068 Uiso calc R 1 . . H H36 .6500 .6198 .5070 .079 Uiso calc R 1 . . H H41A .9088 .8268 .3070 .062 Uiso calc R 1 . . H H41B 1.0151 .8768 .2356 .062 Uiso calc R 1 . . H H42A 1.2497 .6869 .2468 .062 Uiso calc R 1 . . H H42B 1.2602 .8121 .3233 .062 Uiso calc R 1 . . H H43A 1.0718 .5186 .3124 .065 Uiso calc R 1 . . H H43B 1.2810 .5674 .3580 .065 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 O11 .0513(8) .0597(9) .0487(8) -.0184(6) .0145(6) -.0099(6) O12 .0636(9) .0735(10) .0667(9) -.0308(8) .0242(7) -.0100(8) O31 .0885(11) .0632(10) .0786(10) -.0221(8) .0519(9) -.0158(8) O32 .0702(10) .0753(11) .0667(9) -.0194(8) .0246(8) -.0282(8) O51 .0695(10) .1114(14) .0739(10) -.0484(9) .0375(8) -.0376(9) O52 .0608(9) .0678(10) .0729(10) -.0258(7) .0217(7) -.0192(8) C1 .0420(10) .0422(10) .0428(10) -.0041(8) .0087(8) .0033(8) C2 .0429(10) .0448(11) .0499(11) -.0064(8) .0135(8) .0035(9) C3 .0487(11) .0444(11) .0445(10) -.0011(8) .0138(8) .0026(8) C4 .0473(10) .0415(11) .0469(11) -.0046(8) .0074(8) -.0023(8) C5 .0419(10) .0417(10) .0436(10) -.0041(8) .0077(8) .0014(8) C6 .0440(10) .0470(11) .0427(10) -.0047(8) .0118(8) -.0018(8) C11 .0449(10) .0472(11) .0465(11) -.0089(8) .0096(8) .0011(9) C13 .0541(12) .0536(12) .0527(12) -.0050(9) .0173(9) -.0017(10) C15 .0433(10) .0513(12) .0489(11) -.0083(9) .0104(8) -.0029(9) N21 .0471(9) .0491(9) .0526(10) -.0097(7) .0011(7) -.0033(8) C22 .0418(10) .0558(12) .0583(12) -.0063(9) .0096(9) .0050(10) C23 .0452(11) .0573(12) .0468(11) -.0036(9) .0102(8) .0002(9) C24 .0412(10) .0431(10) .0453(10) -.0007(8) .0031(8) .0034(8) C25 .0487(11) .0670(14) .0507(12) -.0173(10) .0132(9) .0001(10) C26 .0539(12) .0701(14) .0491(12) -.0097(10) .0124(9) -.0044(10) N31 .0743(13) .0747(13) .0584(11) -.0023(10) .0265(9) -.0002(10) C32 .0806(16) .0700(15) .0573(13) -.0143(12) .0187(12) -.0144(11) C33 .0581(13) .0699(15) .0547(12) -.0122(11) .0154(10) -.0107(11) C34 .0562(12) .0461(11) .0431(11) .0036(9) .0069(9) .0031(9) C35 .0623(13) .0562(13) .0493(11) -.0105(10) .0059(9) .0037(9) C36 .0613(13) .0731(15) .0653(14) -.0083(11) .0183(11) .0118(12) C41 .0514(11) .0459(11) .0531(11) -.0091(9) .0048(9) -.0002(9) C42 .0441(11) .0609(13) .0474(11) -.0098(9) .0100(8) -.0021(9) C43 .0549(12) .0554(12) .0497(11) .0073(10) .0085(9) -.0048(10) 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 O11 C11 . 1.286(2) yes O12 C11 . 1.224(2) yes O31 C13 . 1.309(2) yes O32 C13 . 1.211(2) yes O51 C15 . 1.307(2) yes O52 C15 . 1.198(2) yes C1 C2 . 1.386(2) no C1 C6 . 1.387(2) no C1 C11 . 1.508(2) no C2 C3 . 1.391(2) no C3 C4 . 1.388(2) no C3 C13 . 1.492(2) no C4 C5 . 1.388(2) no C5 C6 . 1.389(2) no C5 C15 . 1.488(2) no N21 C22 . 1.324(2) no N21 C26 . 1.333(2) no C22 C23 . 1.365(2) no C23 C24 . 1.384(2) no C24 C25 . 1.387(2) no C24 C41 . 1.501(2) no C25 C26 . 1.364(2) no N31 C32 . 1.323(3) no N31 C36 . 1.340(3) no C32 C33 . 1.372(3) no C33 C34 . 1.383(3) no C34 C35 . 1.379(3) no C34 C43 . 1.508(2) no C35 C36 . 1.373(3) no C41 C42 . 1.521(3) no C42 C43 . 1.521(3) no