#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012219.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_2012219 _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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Hashizume, Daisuke' 'Iegaki, Masataka' 'Yasui, Masanori' 'Iwasaki, Fujiko' 'Meng, Jiben' 'Wen, Zhong' 'Matsuura, Teruo' _chemical_formula_moiety 'C7 H7 N2 + , C7 H4 N O4 -' _chemical_formula_sum 'C14 H11 N3 O4' _chemical_formula_weight 285.26 _chemical_melting_point '419-420' _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.522(2) _cell_length_b 10.7827(12) _cell_length_c 4.8838(6) _cell_angle_alpha 90 _cell_angle_beta 93.230(4) _cell_angle_gamma 90 _cell_volume 658.35(15) _cell_formula_units_Z 2 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.439 _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 .3606(2) .3570(3) -.1288(6) .0725(8) Uani d . 1 . . O O2A .3619(3) .1590(3) -.0046(5) .0761(9) Uani d . 1 . . O O3A .1224(3) .4859(3) -.8987(7) .0871(11) Uani d . 1 . . O O4A -.0058(3) .3683(4) -1.0444(7) .1007(12) Uani d . 1 . . O N1A .0727(3) .3897(4) -.8953(6) .0633(9) Uani d . 1 . . N C1A .2299(3) .2248(3) -.3382(6) .0450(8) Uani d . 1 . . C C2A .1962(3) .3170(3) -.5220(6) .0461(8) Uani d . 1 . . C H2A .2314 .3929 -.5254 .055 Uiso calc R 1 . . H C3A .1091(3) .2925(3) -.6995(6) .0466(8) Uani d . 1 . . C C4A .0546(3) .1808(4) -.7036(7) .0564(9) Uani d . 1 . . C H4A -.0036 .1668 -.8266 .068 Uiso calc R 1 . . H C5A .0895(3) .0912(4) -.5196(8) .0633(10) Uani d . 1 . . C H5A .0544 .0152 -.5171 .059(11) Uiso calc R 1 . . H C6A .1762(3) .1130(3) -.3383(7) .0551(9) Uani d . 1 . . C H6A .1986 .0514 -.2146 .066 Uiso calc R 1 . . H C7A .3249(3) .2469(4) -.1411(7) .0530(9) Uani d . 1 . . C N1B .5852(3) .4925(3) .6017(6) .0578(8) Uani d . 1 . . N H1B .5999 .5461 .7287 .069 Uiso calc R 1 . . H C2B .5002(3) .4946(4) .4273(7) .0603(10) Uani d . 1 . . C H2B .4472 .5550 .4248 .072 Uiso calc R 1 . . H N3B .5011(2) .3997(3) .2581(6) .0564(8) Uani d . 1 . . N H3B .4536 .3832 .1291 .068 Uiso calc R 1 . . H C4B .6339(3) .2245(4) .2128(8) .0639(11) Uani d . 1 . . C H4B .5985 .1847 .0650 .077 Uiso calc R 1 . . H C5B .7301(4) .1796(5) .3288(10) .0778(13) Uani d . 1 . . C H5B .7603 .1085 .2582 .093 Uiso calc R 1 . . H C6B .7814(4) .2406(5) .5506(10) .0778(13) Uani d . 1 . . C H6B .8454 .2083 .6251 .093 Uiso calc R 1 . . H C7B .7419(3) .3460(5) .6641(8) .0693(12) Uani d . 1 . . C H7B .7773 .3857 .8120 .083 Uiso calc R 1 . . H C7aB .6463(3) .3899(4) .5460(7) .0529(8) Uani d . 1 . . C C3aB .5927(3) .3310(4) .3258(6) .0497(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 .0734(18) .0693(19) .0706(16) -.0097(15) -.0331(14) .0061(14) O2A .092(2) .0696(19) .0627(14) .0149(18) -.0284(14) .0128(16) O3A .093(2) .072(2) .093(2) -.002(2) -.0257(19) .027(2) O4A .086(2) .109(3) .101(2) .007(2) -.0559(18) .014(2) N1A .0614(19) .073(2) .0534(16) .017(2) -.0101(14) .0072(19) C1A .0484(18) .0468(19) .0391(15) .0037(15) -.0034(14) -.0029(15) C2A .0452(18) .0427(18) .0493(16) .0001(16) -.0053(14) .0001(16) C3A .0428(17) .054(2) .0421(15) .0050(16) -.0014(13) .0001(15) C4A .0452(18) .071(3) .0517(18) -.006(2) -.0063(14) -.0102(19) C5A .067(3) .054(2) .068(2) -.018(2) .0002(19) -.004(2) C6A .070(2) .045(2) .0496(18) .004(2) -.0002(16) .0047(17) C7A .054(2) .063(2) .0405(16) .007(2) -.0054(15) .0010(18) N1B .064(2) .0590(19) .0494(15) -.0101(17) -.0049(14) -.0057(15) C2B .063(2) .060(2) .057(2) -.003(2) -.0039(19) -.004(2) N3B .0520(16) .065(2) .0514(14) -.0079(16) -.0099(12) -.0040(15) C4B .071(3) .059(2) .062(2) -.004(2) .0091(19) -.007(2) C5B .082(3) .067(3) .088(3) .016(3) .031(2) .010(3) C6B .059(2) .089(4) .084(3) .005(3) -.004(2) .019(3) C7B .058(2) .087(3) .061(2) -.012(2) -.0115(17) .012(2) C7aB .0545(19) .058(2) .0454(15) -.0095(18) -.0004(14) .0002(17) C3aB .0455(18) .057(2) .0463(15) -.0046(17) .0012(13) .0024(17) 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 . 1.269(5) yes O2A C7A . 1.234(5) yes O3A N1A . 1.210(5) ? O4A N1A . 1.212(4) ? N1A C3A . 1.474(5) ? C1A C6A . 1.380(5) ? C1A C2A . 1.389(4) ? C1A C7A . 1.507(5) ? C2A C3A . 1.380(4) ? C2A H2A . .9300 ? C3A C4A . 1.385(5) ? C4A C5A . 1.373(5) ? C4A H4A . .9300 ? C5A C6A . 1.382(5) ? C5A H5A . .9300 ? C6A H6A . .9300 ? N1B C2B . 1.326(5) yes N1B C7aB . 1.381(5) ? N1B H1B . .8600 ? N3B C2B . 1.316(5) yes C2B H2B . .9300 ? N3B C3aB . 1.390(4) ? N3B H3B . .8600 ? C4B C3aB . 1.386(6) ? C4B C5B . 1.389(6) ? C4B H4B . .9300 ? C5B C6B . 1.393(7) ? C5B H5B . .9300 ? C6B C7B . 1.368(7) ? C6B H6B . .9300 ? C7B C7aB . 1.383(5) ? C7B H7B . .9300 ? C7aB C3aB . 1.389(5) ?