#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012459.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_2012459 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o36 _journal_page_last o38 _publ_section_title ; 2-[3-(1-Cyano-2-nitriloethylidene)-2-prop-2-enyl-2,3-dihydro- 1H-isoindol-1-yliden]propanedinitrile:tetrathiafulvalene (1:1), [TCPI/TTF] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Crean, Colm' 'Gallagher, John F.' 'Pratt, Albert C.' _chemical_name_common 'TCPI-TTF' _chemical_formula_moiety 'C17 H9 N5, C6 H4 S4' _chemical_formula_sum 'C23 H13 N5 S4' _chemical_formula_weight 487.62 _chemical_melting_point 443 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.3982(11) _cell_length_b 31.854(5) _cell_length_c 9.516(2) _cell_angle_alpha 90 _cell_angle_beta 94.608(17) _cell_angle_gamma 90 _cell_volume 2235.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.449 _diffrn_ambient_temperature 296(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 S1 .42240(8) .311005(18) .43274(6) .05158(15) Uani d . 1 . . S S2 .29873(8) .397780(17) .36781(6) .04844(14) Uani d . 1 . . S S3 .20999(8) .372260(17) .04086(6) .05053(15) Uani d . 1 . . S S4 .33541(9) .285452(17) .10331(6) .05370(16) Uani d . 1 . . S C1T .3349(3) .34667(6) .3047(2) .0406(4) Uani d . 1 . . C C2T .2992(3) .33626(6) .1685(2) .0412(4) Uani d . 1 . . C C3T .3757(4) .38603(9) .5401(2) .0626(6) Uani d . 1 . . C C4T .4310(4) .34756(9) .5689(2) .0634(6) Uani d . 1 . . C C5T .2666(4) .29802(9) -.0692(3) .0635(6) Uani d . 1 . . C C6T .2110(4) .33689(9) -.0971(2) .0625(6) Uani d . 1 . . C N1 -.2780(2) .41884(5) .25033(16) .0370(3) Uani d . 1 . . N N2A -.0196(3) .41153(7) .7339(2) .0666(6) Uani d . 1 . . N N3A -.2593(4) .51313(7) .5137(3) .0823(8) Uani d . 1 . . N N2B -.2645(4) .32291(7) -.1453(2) .0711(6) Uani d . 1 . . N N3B -.4189(3) .44801(8) -.1456(2) .0729(6) Uani d . 1 . . N C1 -.3455(3) .46094(6) .2103(2) .0440(4) Uani d . 1 . . C C2 -.1977(3) .48993(7) .1729(2) .0552(6) Uani d . 1 . . C C3 -.0272(4) .48082(8) .1703(3) .0601(6) Uani d . 1 . . C C4 -.2067(2) .40810(6) .38449(19) .0361(4) Uani d . 1 . . C C5 -.2669(2) .38570(6) .15770(19) .0359(4) Uani d . 1 . . C C11 -.1602(2) .36343(5) .3808(2) .0359(4) Uani d . 1 . . C C12 -.0962(3) .33577(6) .4859(2) .0446(4) Uani d . 1 . . C C13 -.0705(3) .29412(7) .4495(2) .0512(5) Uani d . 1 . . C C14 -.1085(3) .28042(6) .3131(2) .0513(5) Uani d . 1 . . C C15 -.1727(3) .30756(6) .2067(2) .0460(4) Uani d . 1 . . C C16 -.1979(2) .34963(6) .24217(19) .0360(4) Uani d . 1 . . C C6A -.1806(3) .43472(6) .4976(2) .0420(4) Uani d . 1 . . C C7A -.0920(3) .42079(6) .6283(2) .0480(5) Uani d . 1 . . C C8A -.2266(3) .47860(7) .5015(2) .0541(5) Uani d . 1 . . C C6B -.3069(3) .38675(6) .0142(2) .0419(4) Uani d . 1 . . C C7B -.2814(3) .35038(7) -.0704(2) .0494(5) Uani d . 1 . . C C8B -.3692(3) .42203(7) -.0695(2) .0505(5) Uani d . 1 . . C H3T .3779 .4064 .6102 .075 Uiso calc R 1 . . H H4T .4737 .3400 .6600 .076 Uiso calc R 1 . . H H5T .2685 .2781 -.1405 .076 Uiso calc R 1 . . H H6T .1734 .3450 -.1887 .075 Uiso calc R 1 . . H H1A -.4053 .4729 .2881 .053 Uiso calc R 1 . . H H1B -.4348 .4585 .1303 .053 Uiso calc R 1 . . H H2 -.2316 .5173 .1489 .066 Uiso calc R 1 . . H H3A .0136 .4539 .1934 .072 Uiso calc R 1 . . H H3B .0543 .5012 .1455 .072 Uiso calc R 1 . . H H12 -.0712 .3449 .5783 .054 Uiso calc R 1 . . H H13 -.0269 .2752 .5184 .061 Uiso calc R 1 . . H H14 -.0907 .2523 .2919 .062 Uiso calc R 1 . . H H15 -.1981 .2981 .1147 .055 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 S1 .0551(3) .0500(3) .0493(3) .0000(2) .0016(2) .0095(2) S2 .0518(3) .0415(3) .0527(3) -.0018(2) .0085(2) -.0052(2) S3 .0547(3) .0452(3) .0513(3) .0057(2) .0021(2) .0079(2) S4 .0721(4) .0400(3) .0484(3) .0047(2) .0012(3) -.0020(2) C1T .0390(10) .0382(9) .0450(10) -.0031(8) .0059(8) .0006(8) C2T .0436(10) .0367(9) .0434(10) -.0014(8) .0044(8) .0026(8) C3T .0694(16) .0723(16) .0463(12) -.0032(13) .0066(11) -.0135(11) C4T .0669(15) .0818(18) .0405(11) -.0003(13) -.0004(10) .0024(11) C5T .0734(16) .0682(15) .0469(12) .0133(13) -.0070(11) -.0110(11) C6T .0700(16) .0729(16) .0431(11) .0134(13) -.0048(11) .0012(11) N1 .0401(8) .0311(7) .0397(8) .0051(6) .0037(6) .0051(6) N2A .0947(16) .0528(11) .0506(11) .0065(11) -.0055(11) .0038(9) N3A .130(2) .0469(12) .0673(14) .0220(13) -.0099(14) -.0118(10) N2B .1015(18) .0563(12) .0536(11) .0069(12) -.0058(11) -.0079(10) N3B .0888(16) .0725(14) .0569(12) .0256(12) .0023(11) .0176(11) C1 .0511(11) .0344(9) .0459(10) .0114(8) .0012(8) .0056(8) C2 .0728(16) .0344(10) .0583(13) .0024(10) .0037(11) .0131(9) C3 .0676(15) .0532(13) .0605(14) -.0105(12) .0118(11) .0106(11) C4 .0353(9) .0334(9) .0401(9) .0011(7) .0068(7) .0066(7) C5 .0315(9) .0337(8) .0429(9) .0014(7) .0056(7) .0037(7) C11 .0339(9) .0301(8) .0442(9) -.0001(7) .0058(7) .0055(7) C12 .0502(11) .0375(10) .0456(10) .0014(8) .0003(9) .0073(8) C13 .0572(13) .0381(10) .0574(12) .0048(9) -.0001(10) .0140(9) C14 .0610(13) .0309(9) .0623(13) .0061(9) .0068(10) .0048(9) C15 .0545(12) .0340(9) .0494(11) .0030(8) .0040(9) .0021(8) C16 .0340(9) .0315(8) .0427(9) -.0001(7) .0045(7) .0052(7) C6A .0479(11) .0362(9) .0423(9) .0039(8) .0060(8) .0034(7) C7A .0618(13) .0379(10) .0448(10) .0017(9) .0066(9) .0009(8) C8A .0726(15) .0431(11) .0459(11) .0082(10) .0012(10) -.0041(9) C6B .0412(10) .0419(10) .0424(10) .0016(8) .0029(8) .0038(8) C7B .0552(12) .0482(11) .0437(10) .0022(9) -.0028(9) .0032(9) C8B .0533(12) .0543(12) .0439(10) .0095(10) .0037(9) .0059(9) 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 S1 C1T . 1.751(2) yes S1 C4T . 1.740(3) yes S2 C1T . 1.763(2) yes S2 C3T . 1.733(3) yes S3 C2T . 1.760(2) yes S3 C6T . 1.731(3) yes S4 C2T . 1.761(2) yes S4 C5T . 1.726(3) yes C1T C2T . 1.344(3) yes C3T C4T . 1.314(4) yes C5T C6T . 1.325(4) yes N1 C1 . 1.471(2) yes N1 C4 . 1.385(2) yes N1 C5 . 1.382(2) yes N2A C7A . 1.139(3) no N3A C8A . 1.134(3) no N2B C7B . 1.142(3) no N3B C8B . 1.141(3) no C1 C2 . 1.496(3) yes C2 C3 . 1.296(3) yes C4 C6A . 1.372(3) no C4 C11 . 1.465(2) no C5 C6B . 1.374(3) no C5 C16 . 1.470(2) no C6A C7A . 1.430(3) no C6A C8A . 1.440(3) no C6B C7B . 1.432(3) no C6B C8B . 1.432(3) no C11 C12 . 1.387(3) no C11 C16 . 1.398(3) no C12 C13 . 1.388(3) no C13 C14 . 1.377(3) no C14 C15 . 1.387(3) no C15 C16 . 1.398(3) no C3T H3T . .9300 no C4T H4T . .9300 no C5T H5T . .9300 no C6T H6T . .9300 no C1 H1A . .9700 no C1 H1B . .9700 no C2 H2 . .9300 no C3 H3A . .9300 no C3 H3B . .9300 no C12 H12 . .9300 no C13 H13 . .9300 no C14 H14 . .9300 no C15 H15 . .9300 no