#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012221.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_2012221 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1067 _journal_page_last 1072 _publ_section_title ; Two-component molecular crystals from N-heteroaromatics and nitrobenzoic acids ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hashizume, Daisuke' 'Iegaki, Masataka' 'Yasui, Masanori' 'Iwasaki, Fujiko' 'Meng, Jiben' 'Wen, Zhong' 'Matsuura, Teruo' _chemical_formula_moiety 'C6 H5 N3 , C7 H5 N O4' _chemical_formula_sum 'C13 H10 N4 O4' _chemical_formula_weight 286.25 _chemical_melting_point '406.0-406.5' _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.342(3) _cell_length_b 5.2180(10) _cell_length_c 18.161(4) _cell_angle_alpha 90 _cell_angle_beta 105.400(10) _cell_angle_gamma 90 _cell_volume 1310.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.451 _diffrn_ambient_temperature 297 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 O1A .3557(2) .9910(5) .47011(15) .0699(8) Uani d . 1 . . O O2A .34841(19) 1.0822(5) .34783(14) .0600(7) Uani d . 1 . . O H22A .400(3) .943(7) .355(2) .072 Uiso d . 1 . . H O3A .1456(3) 1.4581(7) .59382(19) .0980(12) Uani d . 1 . . O O4A .0607(3) 1.7732(8) .53840(19) .1115(13) Uani d . 1 . . O N1A .1172(3) 1.5998(8) .5396(2) .0699(10) Uani d . 1 . . N C1A .2507(2) 1.3212(6) .40831(19) .0460(8) Uani d . 1 . . C C2A .2180(3) 1.3651(7) .4728(2) .0510(9) Uani d . 1 . . C H2A .2412 1.2676 .5167 .061 Uiso calc R 1 . . H C3A .1509(2) 1.5541(7) .4706(2) .0492(9) Uani d . 1 . . C C4A .1142(3) 1.7018(7) .4073(2) .0587(10) Uani d . 1 . . C H4A .0686 1.8287 .4072 .070 Uiso calc R 1 . . H C5A .1470(3) 1.6564(8) .3433(2) .0622(11) Uani d . 1 . . C H5A .1232 1.7542 .2995 .075 Uiso calc R 1 . . H C6A .2145(3) 1.4679(7) .3437(2) .0538(9) Uani d . 1 . . C H6A .2358 1.4394 .3003 .065 Uiso calc R 1 . . H C7A .3237(3) 1.1141(7) .4124(2) .0505(9) Uani d . 1 . . C N1B .5496(2) .3927(6) .42715(16) .0530(8) Uani d . 1 . . N H1B .5680 .2917 .4657 .064 Uiso calc R 1 . . H N2B .4876(2) .5872(6) .42285(17) .0588(9) Uani d . 1 . . N N3B .4754(2) .7019(6) .35674(17) .0556(8) Uani d . 1 . . N C3aB .5316(2) .5756(6) .31697(19) .0449(8) Uani d . 1 . . C C4B .5450(3) .6218(7) .2444(2) .0519(9) Uani d . 1 . . C H4B .5145 .7570 .2141 .062 Uiso calc R 1 . . H C5B .6055(3) .4577(7) .2204(2) .0565(10) Uani d . 1 . . C H5B .6158 .4811 .1724 .068 Uiso calc R 1 . . H C6B .6519(3) .2569(8) .2661(2) .0588(10) Uani d . 1 . . C H6B .6919 .1496 .2473 .071 Uiso calc R 1 . . H C7B .6411(3) .2105(7) .3375(2) .0564(10) Uani d . 1 . . C H7B .6729 .0765 .3677 .068 Uiso calc R 1 . . H C7aB .5796(2) .3764(6) .36203(19) .0444(8) Uani d . 1 . . C 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 O1A .082(2) .0759(18) .0502(17) .0310(16) .0144(15) .0123(15) O2A .0659(17) .0650(17) .0498(16) .0190(14) .0166(14) .0044(13) O3A .120(3) .121(3) .065(2) .012(2) .046(2) .011(2) O4A .128(3) .129(3) .086(3) .054(3) .042(2) -.013(2) N1A .069(2) .084(3) .059(3) .002(2) .022(2) -.010(2) C1A .0468(19) .0473(18) .041(2) .0029(15) .0071(17) .0054(16) C2A .057(2) .053(2) .042(2) -.0037(18) .0101(18) .0026(17) C3A .047(2) .054(2) .048(2) .0004(17) .0144(17) -.0022(18) C4A .058(2) .056(2) .061(3) .0107(19) .014(2) .003(2) C5A .065(2) .067(2) .051(2) .013(2) .009(2) .015(2) C6A .055(2) .060(2) .047(2) .0096(18) .0133(18) .0049(18) C7A .052(2) .053(2) .043(2) .0046(18) .0081(18) -.0014(18) N1B .0579(18) .0595(18) .0425(18) .0149(16) .0151(15) .0093(15) N2B .063(2) .065(2) .051(2) .0183(17) .0205(17) .0049(16) N3B .0628(19) .0596(18) .0466(19) .0141(16) .0181(16) .0037(15) C3aB .0443(19) .0489(19) .042(2) -.0006(16) .0117(16) -.0034(16) C4B .056(2) .054(2) .046(2) -.0048(18) .0140(18) .0034(18) C5B .060(2) .065(2) .048(2) -.008(2) .022(2) -.0057(19) C6B .054(2) .067(2) .060(3) .003(2) .023(2) -.007(2) C7B .055(2) .056(2) .060(2) .0140(18) .019(2) .0014(19) C7aB .0441(18) .0487(19) .039(2) -.0017(16) .0079(16) .0003(16) 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 O1A C7A . 1.211(4) yes O2A C7A . 1.323(4) yes O2A H22A . 1.02(4) ? O3A N1A . 1.213(4) ? O4A N1A . 1.211(4) ? N1A C3A . 1.476(4) ? C1A C6A . 1.381(5) ? C1A C2A . 1.391(5) ? C1A C7A . 1.492(5) ? C2A C3A . 1.371(5) ? C2A H2A . .9300 ? C3A C4A . 1.369(5) ? C4A C5A . 1.385(5) ? C4A H4A . .9300 ? C5A C6A . 1.379(5) ? C5A H5A . .9300 ? C6A H6A . .9300 ? N1B N2B . 1.338(4) yes N1B C7aB . 1.365(4) ? N1B H1B . .8600 ? N2B N3B . 1.311(4) yes N3B C3aB . 1.384(4) ? C3aB C7aB . 1.388(5) ? C3aB C4B . 1.402(4) ? C4B C5B . 1.370(5) ? C4B H4B . .9300 ? C5B C6B . 1.391(5) ? C5B H5B . .9300 ? C6B C7B . 1.368(5) ? C6B H6B . .9300 ? C7B C7aB . 1.390(4) ? C7B H7B . .9300 ?