#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200661.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_2200661 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o988 _journal_page_last o989 _publ_section_title ; N,N'-Bis(4-cyanopyridylidene)benzil dihydrazone ; loop_ _publ_author_name 'Goutam Kumar Patra' 'Israel Goldberg' _chemical_formula_moiety 'C30 H20 N6' _chemical_formula_sum 'C30 H20 N6' _chemical_formula_iupac 'C30 H20 N6' _chemical_formula_weight 464.52 _chemical_melting_point '169-171 deg. C' _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 9.4430(3) _cell_length_b 10.1390(3) _cell_length_c 14.1380(7) _cell_angle_alpha 96.0230(10) _cell_angle_beta 95.6760(10) _cell_angle_gamma 112.223(2) _cell_volume 1231.94(8) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.252 _diffrn_ambient_temperature 110(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 .09241(18) .47137(17) .63095(12) .0288(4) Uani d . 1 . . N N2 .01691(19) .43526(18) .71168(12) .0298(4) Uani d . 1 . . N N3 -.07703(19) .11081(17) .58358(12) .0271(4) Uani d . 1 . . N N4 -.15687(18) .14367(17) .50544(12) .0269(4) Uani d . 1 . . N C5 .1066(2) .3614(2) .58560(14) .0242(5) Uani d . 1 . . C C6 .0502(2) .2172(2) .62100(14) .0240(5) Uani d . 1 . . C C7 .1892(2) .3774(2) .50120(14) .0226(5) Uani d . 1 . . C C8 .1888(2) .2568(2) .44502(15) .0292(5) Uani d . 1 . . C H8 .1301 .1634 .4587 .035 Uiso calc R 1 . . H C9 .2728(2) .2707(2) .36933(16) .0311(5) Uani d . 1 . . C H9 .2722 .1871 .3318 .037 Uiso calc R 1 . . H C10 .3573(2) .4049(2) .34783(16) .0337(5) Uani d . 1 . . C H10 .4157 .4145 .2961 .040 Uiso calc R 1 . . H C11 .3560(3) .5254(2) .40260(18) .0446(7) Uani d . 1 . . C H11 .4134 .6185 .3880 .054 Uiso calc R 1 . . H C12 .2720(3) .5124(2) .47846(17) .0405(6) Uani d . 1 . . C H12 .2711 .5962 .5150 .049 Uiso calc R 1 . . H C13 .1474(2) .1960(2) .70246(15) .0254(5) Uani d . 1 . . C C14 .0837(3) .0877(2) .75691(16) .0382(6) Uani d . 1 . . C H14 -.0227 .0259 .7415 .046 Uiso calc R 1 . . H C15 .1745(3) .0692(3) .83375(18) .0444(6) Uani d . 1 . . C H15 .1296 -.0026 .8723 .053 Uiso calc R 1 . . H C16 .3304(3) .1560(2) .85367(16) .0379(6) Uani d . 1 . . C H16 .3935 .1417 .9049 .045 Uiso calc R 1 . . H C17 .3947(2) .2628(2) .79995(16) .0360(6) Uani d . 1 . . C H17 .5020 .3223 .8140 .043 Uiso calc R 1 . . H C18 .3022(2) .2839(2) .72465(15) .0301(5) Uani d . 1 . . C H18 .3463 .3593 .6885 .036 Uiso calc R 1 . . H C19 -.0138(2) .5368(2) .75344(15) .0285(5) Uani d . 1 . . C H19 .0137 .6258 .7293 .034 Uiso calc R 1 . . H C20 -.0916(2) .5163(2) .83859(14) .0259(5) Uani d . 1 . . C C21 -.1419(2) .6203(2) .87742(15) .0295(5) Uani d . 1 . . C H21 -.1197 .7070 .8510 .035 Uiso calc R 1 . . H C22 -.2241(2) .5979(2) .95421(15) .0313(5) Uani d . 1 . . C H22 -.2579 .6691 .9806 .038 Uiso calc R 1 . . H C23 -.2567(2) .4706(2) .99243(14) .0272(5) Uani d . 1 . . C C24 -.2006(2) .3686(2) .95672(15) .0289(5) Uani d . 1 . . C H24 -.2197 .2834 .9846 .035 Uiso calc R 1 . . H C25 -.1178(2) .3924(2) .88112(14) .0271(5) Uani d . 1 . . C H25 -.0782 .3241 .8576 .033 Uiso calc R 1 . . H C26 -.2816(2) .0356(2) .46978(15) .0265(5) Uani d . 1 . . C H26 -.3090 -.0496 .4984 .032 Uiso calc R 1 . . H C27 -.3827(2) .0396(2) .38662(14) .0248(5) Uani d . 1 . . C C28 -.3379(2) .1524(2) .33256(15) .0312(5) Uani d . 1 . . C H28 -.2399 .2301 .3505 .037 Uiso calc R 1 . . H C29 -.4363(3) .1508(2) .25305(16) .0359(6) Uani d . 1 . . C H29 -.4054 .2269 .2159 .043 Uiso calc R 1 . . H C30 -.5817(2) .0368(2) .22710(15) .0337(5) Uani d . 1 . . C C31 -.6283(2) -.0735(2) .28182(16) .0325(5) Uani d . 1 . . C H31 -.7279 -.1494 .2655 .039 Uiso calc R 1 . . H C32 -.5281(2) -.0715(2) .36037(15) .0298(5) Uani d . 1 . . C H32 -.5592 -.1478 .3974 .036 Uiso calc R 1 . . H C33 -.6840(3) .0351(3) .14348(19) .0470(6) Uani d . 1 . . C N34 -.7661(3) .0318(3) .07733(17) .0693(7) Uani d . 1 . . N C35 -.3506(2) .4399(2) 1.06825(16) .0318(5) Uani d . 1 . . C N36 -.4290(2) .4109(2) 1.12648(14) .0428(5) Uani d . 1 . . N 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 .0291(10) .0251(9) .0314(11) .0090(8) .0099(8) .0028(8) N2 .0293(10) .0306(10) .0306(11) .0125(9) .0090(8) .0024(8) N3 .0260(9) .0250(9) .0282(10) .0083(9) .0028(8) .0035(8) N4 .0243(9) .0262(10) .0293(10) .0092(9) .0032(8) .0047(8) C5 .0205(10) .0190(10) .0301(12) .0056(9) .0030(9) .0004(9) C6 .0259(11) .0217(11) .0248(12) .0099(10) .0073(9) .0008(9) C7 .0228(10) .0215(10) .0240(11) .0085(9) .0047(9) .0052(9) C8 .0288(12) .0216(11) .0365(13) .0080(10) .0092(10) .0049(10) C9 .0324(12) .0262(11) .0337(13) .0110(10) .0080(10) -.0004(10) C10 .0362(13) .0341(13) .0358(14) .0155(11) .0161(11) .0102(11) C11 .0577(16) .0259(12) .0565(17) .0148(12) .0335(14) .0158(11) C12 .0522(15) .0229(12) .0489(16) .0131(12) .0260(13) .0059(11) C13 .0259(11) .0235(11) .0270(12) .0102(10) .0061(9) .0002(9) C14 .0343(13) .0350(13) .0390(15) .0065(11) -.0002(11) .0112(11) C15 .0527(16) .0383(14) .0413(15) .0154(13) .0031(13) .0152(12) C16 .0434(14) .0437(14) .0282(13) .0229(13) -.0032(11) -.0014(11) C17 .0275(12) .0415(13) .0336(14) .0117(11) -.0021(11) -.0037(11) C18 .0281(12) .0312(12) .0284(13) .0091(10) .0041(10) .0033(10) C19 .0244(11) .0244(11) .0354(13) .0092(10) .0045(10) .0006(10) C20 .0219(11) .0282(11) .0245(12) .0085(10) .0010(9) -.0015(9) C21 .0308(12) .0289(11) .0312(13) .0142(10) .0057(10) .0042(10) C22 .0320(12) .0339(12) .0313(13) .0183(11) .0045(10) -.0007(10) C23 .0241(11) .0314(12) .0234(12) .0097(10) .0002(9) .0000(9) C24 .0272(11) .0288(11) .0280(13) .0099(10) -.0013(10) .0016(10) C25 .0246(11) .0268(11) .0282(13) .0112(10) -.0009(10) -.0034(9) C26 .0283(12) .0212(11) .0291(12) .0077(10) .0056(10) .0065(9) C27 .0230(11) .0219(11) .0283(12) .0084(10) .0048(9) -.0001(9) C28 .0299(12) .0302(12) .0317(13) .0100(10) .0050(10) .0037(10) C29 .0427(14) .0360(13) .0344(14) .0185(12) .0127(12) .0106(11) C30 .0362(13) .0407(14) .0288(13) .0216(12) .0034(11) .0013(11) C31 .0278(12) .0304(12) .0363(14) .0107(10) .0038(10) -.0033(10) C32 .0323(12) .0233(11) .0319(13) .0102(10) .0026(10) .0014(9) C33 .0445(15) .0578(17) .0410(16) .0232(14) .0038(13) .0081(13) N34 .0575(15) .096(2) .0496(16) .0264(15) -.0070(13) .0201(14) C35 .0319(12) .0310(12) .0315(14) .0128(11) .0012(11) .0021(10) N36 .0489(13) .0456(12) .0425(13) .0243(11) .0144(11) .0149(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 N1 C5 . 1.285(2) ? N1 N2 . 1.413(2) ? N2 C19 . 1.275(2) ? N3 C6 . 1.289(2) ? N3 N4 . 1.415(2) ? N4 C26 . 1.277(2) ? C5 C7 . 1.479(3) ? C5 C6 . 1.514(3) ? C6 C13 . 1.485(3) ? C7 C8 . 1.385(3) ? C7 C12 . 1.386(3) ? C8 C9 . 1.382(3) ? C8 H8 . .9500 ? C9 C10 . 1.376(3) ? C9 H9 . .9500 ? C10 C11 . 1.381(3) ? C10 H10 . .9500 ? C11 C12 . 1.384(3) ? C11 H11 . .9500 ? C12 H12 . .9500 ? C13 C18 . 1.376(3) ? C13 C14 . 1.389(3) ? C14 C15 . 1.389(3) ? C14 H14 . .9500 ? C15 C16 . 1.381(3) ? C15 H15 . .9500 ? C16 C17 . 1.373(3) ? C16 H16 . .9500 ? C17 C18 . 1.395(3) ? C17 H17 . .9500 ? C18 H18 . .9500 ? C19 C20 . 1.464(3) ? C19 H19 . .9500 ? C20 C21 . 1.396(3) ? C20 C25 . 1.398(3) ? C21 C22 . 1.385(3) ? C21 H21 . .9500 ? C22 C23 . 1.390(3) ? C22 H22 . .9500 ? C23 C24 . 1.401(3) ? C23 C35 . 1.443(3) ? C24 C25 . 1.374(3) ? C24 H24 . .9500 ? C25 H25 . .9500 ? C26 C27 . 1.454(3) ? C26 H26 . .9500 ? C27 C32 . 1.390(3) ? C27 C28 . 1.397(3) ? C28 C29 . 1.380(3) ? C28 H28 . .9500 ? C29 C30 . 1.402(3) ? C29 H29 . .9500 ? C30 C31 . 1.385(3) ? C30 C33 . 1.445(3) ? C31 C32 . 1.379(3) ? C31 H31 . .9500 ? C32 H32 . .9500 ? C33 N34 . 1.143(3) ? C35 N36 . 1.149(3) ?