#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012220.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_2012220 _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 ; 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 '435-437' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' 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 13.8524(5) _cell_length_b 7.6666(4) _cell_length_c 12.5193(7) _cell_angle_alpha 90 _cell_angle_beta 94.1400(17) _cell_angle_gamma 90 _cell_volume 1326.09(11) _cell_formula_units_Z 4 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.429 _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 .27374(8) .28350(18) .35534(9) .0571(3) Uani d . 1 . . O O2A .34931(7) .09537(17) .46916(9) .0516(3) Uani d . 1 . . O O3A -.12902(9) .2382(3) .64492(13) .0831(5) Uani d . 1 . . O O4A -.05470(11) .0597(3) .75529(13) .0930(6) Uani d . 1 . . O N1A -.05868(10) .1511(2) .67521(12) .0584(4) Uani d . 1 . . N C1A .18762(9) .17376(19) .49722(11) .0380(3) Uani d . 1 . . C C2A .10543(10) .2684(2) .46465(13) .0475(4) Uani d . 1 . . C H2A .1051 .3376 .4036 .057 Uiso calc R 1 . . H C3A .02391(10) .2609(2) .52211(14) .0501(4) Uani d . 1 . . C H3A -.0316 .3234 .5003 .060 Uiso calc R 1 . . H C4A .02729(10) .1582(2) .61241(12) .0439(3) Uani d . 1 . . C C5A .10692(11) .0611(2) .64667(13) .0522(4) Uani d . 1 . . C H5A .1067 -.0077 .7078 .063 Uiso calc R 1 . . H C6A .18778(11) .0686(2) .58728(13) .0487(4) Uani d . 1 . . C H6A .2423 .0027 .6081 .058 Uiso calc R 1 . . H C7A .27719(9) .1857(2) .43537(11) .0421(3) Uani d . 1 . . C N1B .55467(9) .46429(19) .18892(10) .0463(3) Uani d . 1 . . N H1B .5815 .5001 .1331 .056 Uiso calc R 1 . . H C2B .46107(11) .4322(2) .19447(12) .0458(4) Uani d . 1 . . C H2B .4142 .4451 .1380 .055 Uiso calc R 1 . . H N3B .44405(9) .37930(19) .29193(10) .0456(3) Uani d . 1 . . N H3B .3884 .3521 .3133 .055 Uiso calc R 1 . . H C4B .55510(13) .3278(2) .46050(13) .0520(4) Uani d . 1 . . C H4B .5081 .2906 .5048 .062 Uiso calc R 1 . . H C5B .65128(14) .3387(3) .49696(15) .0597(5) Uani d . 1 . . C H5B .6695 .3076 .5673 .072 Uiso calc R 1 . . H C6B .72176(13) .3953(3) .43094(17) .0633(5) Uani d . 1 . . C H6B .7858 .4016 .4586 .076 Uiso calc R 1 . . H C7B .69926(11) .4423(3) .32573(16) .0567(4) Uani d . 1 . . C H7B .7465 .4800 .2820 .068 Uiso calc R 1 . . H C7aB .60221(10) .4304(2) .28809(12) .0415(3) Uani d . 1 . . C C3aB .53164(10) .3751(2) .35423(12) .0403(3) 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 .0380(5) .0857(9) .0490(6) -.0013(6) .0140(5) .0177(6) O2A .0357(5) .0772(8) .0437(6) .0115(5) .0143(4) .0013(5) O3A .0408(6) .1263(14) .0853(10) .0152(8) .0258(6) .0015(10) O4A .0616(9) .1499(17) .0720(9) .0005(10) .0359(7) .0297(10) N1A .0376(6) .0861(11) .0536(8) -.0065(7) .0184(6) -.0085(8) C1A .0305(6) .0470(7) .0376(7) -.0014(5) .0096(5) -.0027(6) C2A .0359(6) .0595(9) .0483(8) .0037(6) .0108(6) .0112(7) C3A .0328(6) .0601(10) .0587(9) .0072(6) .0120(6) .0033(8) C4A .0327(6) .0570(9) .0439(7) -.0055(6) .0152(5) -.0079(6) C5A .0417(7) .0708(11) .0457(8) -.0007(7) .0150(6) .0120(8) C6A .0354(7) .0628(10) .0494(8) .0059(7) .0122(6) .0098(7) C7A .0310(6) .0600(9) .0362(7) -.0019(6) .0096(5) -.0029(6) N1B .0394(6) .0614(8) .0397(6) -.0060(6) .0133(5) .0019(6) C2B .0384(7) .0606(9) .0390(7) -.0055(7) .0064(6) .0027(7) N3B .0340(5) .0623(8) .0416(6) -.0039(5) .0103(5) .0065(6) C4B .0537(9) .0589(9) .0437(8) -.0027(7) .0065(7) .0065(7) C5B .0623(10) .0610(10) .0536(10) -.0002(8) -.0101(8) .0062(8) C6B .0434(8) .0647(11) .0793(13) -.0034(8) -.0115(8) .0051(10) C7B .0358(7) .0650(10) .0698(11) -.0060(7) .0069(7) .0026(9) C7aB .0367(6) .0448(7) .0438(7) -.0009(6) .0096(6) -.0015(6) C3aB .0360(6) .0450(7) .0406(7) -.0014(5) .0072(5) .0000(6) 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 . 1.2494(19) yes O2A C7A . 1.2632(18) yes O3A N1A . 1.219(2) ? O4A N1A . 1.221(2) ? N1A C4A . 1.4746(17) ? C1A C6A . 1.386(2) ? C1A C2A . 1.386(2) ? C1A C7A . 1.5120(17) ? C2A C3A . 1.383(2) ? C2A H2A . .9300 ? C3A C4A . 1.376(2) ? C3A H3A . .9300 ? C4A C5A . 1.374(2) ? C5A C6A . 1.3896(19) ? C5A H5A . .9300 ? C6A H6A . .9300 ? N1B C2B . 1.3265(18) yes N1B C7aB . 1.387(2) ? N1B H1B . .8600 ? N3B C2B . 1.3231(19) yes C2B H2B . .9300 ? N3B C3aB . 1.3947(19) ? N3B H3B . .8600 ? C4B C5B . 1.379(2) ? C4B C3aB . 1.395(2) ? C4B H4B . .9300 ? C5B C6B . 1.393(3) ? C5B H5B . .9300 ? C6B C7B . 1.379(3) ? C6B H6B . .9300 ? C7B C7aB . 1.395(2) ? C7B H7B . .9300 ? C7aB C3aB . 1.3922(19) ?