#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200651.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_2200651 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1237 _journal_page_last o1239 _publ_section_title ; 3,6-Di-2-pyridyl-4-{[(2-pyridyl)carbonyldiazenyl](2-pyridyl)methyl}-1H-1,2,4,5- tetrazine: the proton-assisted hydrolysis product of 3,6-di-2-pyridyl-1,2,4,5-tetrazine (dptz) ; loop_ _publ_author_name 'Li-Ya Wang' 'Chun-Xia Du' 'Yu-Qin Fu' _chemical_formula_moiety 'C24 H18 N10 O' _chemical_formula_sum 'C24 H18 N10 O' _chemical_formula_iupac 'C24 H18 N10 O' _chemical_formula_weight 462.48 _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 7.949(5) _cell_length_b 11.540(7) _cell_length_c 12.118(7) _cell_angle_alpha 83.200(11) _cell_angle_beta 85.971(12) _cell_angle_gamma 77.557(11) _cell_volume 1076.8(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.426 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 O1 .2283(3) .8551(2) .36396(17) .0493(7) Uani d . 1 . . O N1 .5403(4) .8270(3) .5674(2) .0504(9) Uani d . 1 . . N N2 .7841(4) .5854(2) .0521(2) .0402(8) Uani d . 1 . . N N3 1.2522(4) .5890(3) .4852(2) .0459(9) Uani d . 1 . . N N4 .7594(4) .9077(3) .0661(2) .0521(9) Uani d . 1 . . N N5 .8204(4) .6993(2) .2322(2) .0345(8) Uani d . 1 . . N N6 .8597(4) .6899(3) .3460(2) .0380(8) Uani d . 1 . . N N7 1.1443(4) .6330(3) .2762(2) .0428(8) Uani d D 1 . . N H7 1.2536(18) .629(3) .294(2) .048(12) Uiso d D 1 . . H N8 1.1060(4) .7091(3) .1759(2) .0421(8) Uani d . 1 . . N N9 .5108(4) .7225(2) .2625(2) .0390(8) Uani d . 1 . . N N10 .5166(4) .7678(3) .3631(2) .0431(9) Uani d D 1 . . N H10 .614(2) .766(3) .397(2) .054(13) Uiso d D 1 . . H C1 1.3134(5) .5693(3) .5886(3) .0530(11) Uani d . 1 . . C H1 1.4303 .5374 .5964 .064 Uiso calc R 1 . . H C2 1.2123(6) .5938(3) .6822(3) .0568(12) Uani d . 1 . . C H2 1.2602 .5812 .7516 .068 Uiso calc R 1 . . H C3 1.0394(6) .6372(4) .6723(3) .0575(12) Uani d . 1 . . C H3 .9676 .6513 .7354 .069 Uiso calc R 1 . . H C4 .9712(5) .6603(3) .5676(3) .0520(11) Uani d . 1 . . C H4 .8545 .6916 .5583 .062 Uiso calc R 1 . . H C5 1.0853(5) .6344(3) .4777(3) .0371(10) Uani d . 1 . . C C6 1.0189(5) .6554(3) .3626(3) .0369(10) Uani d . 1 . . C C7 .9463(5) .7364(3) .1557(3) .0318(9) Uani d . 1 . . C C8 .8946(5) .8195(3) .0548(3) .0381(10) Uani d . 1 . . C C9 .9952(5) .8068(4) -.0425(3) .0623(13) Uani d . 1 . . C H9 1.0897 .7437 -.0470 .075 Uiso calc R 1 . . H C10 .9519(6) .8903(5) -.1333(3) .0706(14) Uani d . 1 . . C H10A 1.0149 .8829 -.2006 .085 Uiso calc R 1 . . H C11 .8170(7) .9826(4) -.1228(3) .0733(15) Uani d . 1 . . C H11 .7885 1.0421 -.1812 .088 Uiso calc R 1 . . H C12 .7232(6) .9860(4) -.0234(4) .0740(14) Uani d . 1 . . C H12 .6270 1.0477 -.0181 .089 Uiso calc R 1 . . H C13 .7754(5) .5528(3) -.0498(3) .0454(11) Uani d . 1 . . C H13 .8716 .5026 -.0789 .054 Uiso calc R 1 . . H C14 .6339(5) .5887(3) -.1136(3) .0487(11) Uani d . 1 . . C H14 .6360 .5657 -.1848 .058 Uiso calc R 1 . . H C15 .4882(5) .6599(3) -.0696(3) .0512(11) Uani d . 1 . . C H15 .3894 .6851 -.1101 .061 Uiso calc R 1 . . H C16 .4923(4) .6928(3) .0358(3) .0388(10) Uani d . 1 . . C H16 .3953 .7394 .0680 .047 Uiso calc R 1 . . H C17 .6416(5) .6559(3) .0926(3) .0310(9) Uani d . 1 . . C C18 .6535(5) .6968(3) .2050(3) .0336(9) Uani d . 1 . . C C19 .3687(5) .8305(3) .4076(3) .0401(10) Uani d . 1 . . C C20 .3867(5) .8703(3) .5199(3) .0387(10) Uani d . 1 . . C C21 .2542(5) .9475(3) .5661(3) .0532(12) Uani d . 1 . . C H21 .1510 .9749 .5305 .064 Uiso calc R 1 . . H C22 .2774(6) .9844(4) .6680(3) .0653(14) Uani d . 1 . . C H22 .1898 1.0375 .7019 .078 Uiso calc R 1 . . H C23 .4312(7) .9414(4) .7178(3) .0675(14) Uani d . 1 . . C H23 .4482 .9638 .7867 .081 Uiso calc R 1 . . H C24 .5592(6) .8655(4) .6656(3) .0674(14) Uani d . 1 . . C H24 .6641 .8391 .6993 .081 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 O1 .0435(19) .0626(19) .0394(16) -.0068(16) -.0033(13) -.0025(13) N1 .060(3) .060(2) .032(2) -.012(2) .0011(17) -.0101(17) N2 .037(2) .049(2) .0304(19) .0017(17) .0008(15) -.0083(16) N3 .042(2) .056(2) .036(2) -.0047(18) -.0120(16) .0052(16) N4 .060(2) .041(2) .045(2) .0055(19) -.0060(17) .0048(17) N5 .036(2) .052(2) .0168(17) -.0111(17) -.0026(14) -.0024(14) N6 .037(2) .055(2) .0212(17) -.0080(18) -.0065(14) -.0015(14) N7 .035(2) .063(2) .0247(19) .000(2) -.0013(16) -.0008(16) N8 .041(2) .059(2) .0239(18) -.0077(18) .0012(15) -.0011(15) N9 .039(2) .054(2) .0242(18) -.0100(17) .0015(14) -.0061(15) N10 .037(2) .065(2) .027(2) -.007(2) .0012(16) -.0144(16) C1 .050(3) .061(3) .047(3) -.010(2) -.017(2) .006(2) C2 .086(4) .058(3) .029(3) -.019(3) -.015(2) .003(2) C3 .064(3) .076(3) .032(3) -.014(3) -.003(2) -.004(2) C4 .048(3) .070(3) .034(3) -.003(2) -.009(2) -.004(2) C5 .045(3) .043(2) .024(2) -.012(2) -.0045(19) -.0020(18) C6 .042(3) .040(2) .027(2) -.008(2) -.0030(19) -.0013(17) C7 .027(2) .040(2) .029(2) -.005(2) -.0029(17) -.0096(17) C8 .038(3) .046(3) .030(2) -.008(2) -.0035(18) -.0044(19) C9 .062(3) .090(3) .033(3) -.015(3) .009(2) -.006(2) C10 .090(4) .094(4) .032(3) -.042(3) .004(3) .010(3) C11 .100(4) .070(4) .053(3) -.035(3) -.021(3) .024(3) C12 .088(4) .045(3) .081(4) -.004(3) -.020(3) .017(3) C13 .047(3) .048(3) .042(3) -.006(2) .002(2) -.016(2) C14 .052(3) .062(3) .034(2) -.009(2) -.005(2) -.017(2) C15 .043(3) .072(3) .036(2) -.004(2) -.0082(19) -.009(2) C16 .032(2) .044(3) .038(2) -.001(2) -.0007(18) -.0106(19) C17 .033(2) .035(2) .025(2) -.007(2) .0000(17) -.0039(17) C18 .031(2) .042(2) .026(2) -.007(2) -.0043(17) .0042(17) C19 .039(3) .044(3) .036(2) -.007(2) .000(2) -.0026(19) C20 .049(3) .035(2) .031(2) -.010(2) .006(2) -.0043(18) C21 .054(3) .053(3) .049(3) -.001(2) .007(2) -.011(2) C22 .086(4) .058(3) .053(3) -.019(3) .024(3) -.022(3) C23 .100(4) .077(4) .030(3) -.026(3) .007(3) -.017(2) C24 .079(4) .082(4) .039(3) -.009(3) -.003(2) -.017(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 O1 C19 . 1.232(4) yes N1 C24 . 1.347(4) ? N1 C20 . 1.356(4) ? N2 C13 . 1.343(3) ? N2 C17 . 1.344(4) ? N3 C5 . 1.322(4) ? N3 C1 . 1.353(4) ? N4 C8 . 1.323(4) ? N4 C12 . 1.333(4) ? N5 C18 . 1.396(4) ? N5 C7 . 1.416(4) yes N5 N6 . 1.422(3) yes N6 C6 . 1.265(4) yes N7 C6 . 1.401(4) yes N7 N8 . 1.423(4) yes N7 H7 . .899(10) ? N8 C7 . 1.274(4) yes N9 C18 . 1.285(4) yes N9 N10 . 1.389(3) yes N10 C19 . 1.355(4) yes N10 H10 . .896(10) ? C1 C2 . 1.364(4) ? C1 H1 . .93 ? C2 C3 . 1.366(5) ? C2 H2 . .93 ? C3 C4 . 1.388(4) ? C3 H3 . .93 ? C4 C5 . 1.386(4) ? C4 H4 . .93 ? C5 C6 . 1.500(4) ? C7 C8 . 1.486(4) ? C8 C9 . 1.382(4) ? C9 C10 . 1.384(5) ? C9 H9 . .93 ? C10 C11 . 1.349(5) ? C10 H10A . .93 ? C11 C12 . 1.371(5) ? C11 H11 . .93 ? C12 H12 . .93 ? C13 C14 . 1.371(4) ? C13 H13 . .93 ? C14 C15 . 1.382(4) ? C14 H14 . .93 ? C15 C16 . 1.379(4) ? C15 H15 . .93 ? C16 C17 . 1.375(4) ? C16 H16 . .93 ? C17 C18 . 1.509(4) ? C19 C20 . 1.512(4) ? C20 C21 . 1.360(4) ? C21 C22 . 1.389(5) ? C21 H21 . .93 ? C22 C23 . 1.370(5) ? C22 H22 . .93 ? C23 C24 . 1.363(5) ? C23 H23 . .93 ? C24 H24 . .93 ? _cod_database_code 2200651