#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007143.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_2007143 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 517 _journal_page_last 519 _publ_section_title ; 1:1 Complex of 2-Aminobenzoic Acid and 3-Methyl-4-nitropyridine N-oxide ; loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'De Almeida Santos, Regina Helena' 'De Castro, Eustaquio Vinicius Ribeiro' _chemical_formula_moiety 'C7 H7 N O2,C6 H6 N2 O3' _chemical_formula_sum 'C13 H13 N3 O5' _chemical_formula_weight 291.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 7.5011(14) _cell_length_b 7.1875(13) _cell_length_c 24.917(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.90(2) _cell_angle_gamma 90.00 _cell_volume 1341.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 243 _exptl_crystal_density_diffrn 1.442 _refine_ls_R_factor_obs .055 _refine_ls_wR_factor_obs .149 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .4900(2) .3227(2) .05905(7) .0598(5) Uani d . 1 . O O2 .2761(4) .8816(4) .22820(10) .1157(11) Uani d . 1 . O O3 .1927(4) 1.0409(4) .16050(11) .1057(9) Uani d . 1 . O O4 .6897(3) .0330(3) .07965(8) .0646(6) Uani d . 1 . O HO4 .639(4) .136(4) .0797(11) .060 Uiso d . 1 . H O5 .6617(3) .0381(3) .16766(8) .0701(6) Uani d . 1 . O N1 .4347(3) .4613(3) .08801(8) .0457(5) Uani d . 1 . N N2 .2562(3) .9032(4) .18052(10) .0634(6) Uani d . 1 . N N3 .8247(5) -.2465(6) .22341(13) .1115(12) Uani d . 1 . N HN31 .7768(5) -.1385(6) .22636(13) .076 Uiso calc R 1 . H HN32 .8579(5) -.3082(6) .25176(13) .076 Uiso calc R 1 . H C1 .3694(3) .6145(3) .06294(9) .0461(5) Uani d . 1 . C H1 .3674(3) .6187(3) .02561(9) .060 Uiso calc R 1 . H C2 .3050(3) .7661(3) .09021(9) .0449(5) Uani d . 1 . C C3 .3162(3) .7522(3) .14595(9) .0465(6) Uani d . 1 . C C4 .3845(3) .5963(4) .17180(10) .0506(6) Uani d . 1 . C H4 .3907(3) .5902(4) .20913(10) .060 Uiso calc R 1 . H C5 .4432(3) .4503(4) .14203(10) .0506(6) Uani d . 1 . C H5 .4888(3) .3441(4) .15907(10) .060 Uiso calc R 1 . H C6 .2327(4) .9242(4) .05686(11) .0614(7) Uani d . 1 . C H61 .3002(15) 1.0347(7) .0654(5) .076 Uiso calc R 1 . H H62 .1098(8) .9443(16) .0642(5) .076 Uiso calc R 1 . H H63 .242(2) .8952(11) .01949(12) .076 Uiso calc R 1 . H C7 .7124(3) -.0422(4) .12771(10) .0504(6) Uani d . 1 . C C8 .7962(3) -.2252(4) .12737(10) .0523(6) Uani d . 1 . C C9 .8473(4) -.3180(5) .17516(14) .0759(9) Uani d . 1 . C C10 .9252(4) -.4984(6) .1711(2) .0973(14) Uani d . 1 . C H10 .9619(4) -.5630(6) .2021(2) .060 Uiso calc R 1 . H C11 .9459(4) -.5756(6) .1223(2) .1006(15) Uani d . 1 . C H11 .9960(4) -.6937(6) .1206(2) .060 Uiso calc R 1 . H C12 .8966(4) -.4879(5) .0756(2) .0868(11) Uani d . 1 . C H12 .9126(4) -.5450(5) .0427(2) .060 Uiso calc R 1 . H C13 .8237(3) -.3152(4) .07778(14) .0646(8) Uani d . 1 . C H13 .7908(3) -.2543(4) .04587(14) .060 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 .0756(12) .0437(9) .0600(11) .0085(8) .0037(9) -.0068(8) O2 .161(3) .126(2) .0605(14) .048(2) .0108(15) -.0271(15) O3 .146(2) .071(2) .099(2) .045(2) -.001(2) -.0167(14) O4 .0869(14) .0527(11) .0548(11) .0170(10) .0103(9) .0083(9) O5 .0869(14) .0694(13) .0545(11) -.0036(11) .0091(10) -.0044(10) N1 .0471(10) .0394(10) .0509(11) -.0036(8) .0037(8) -.0011(8) N2 .0610(13) .067(2) .0630(15) .0018(12) .0075(11) -.0171(12) N3 .125(3) .129(3) .079(2) .001(2) -.020(2) .039(2) C1 .0504(13) .0443(12) .0436(12) -.0014(10) .0018(9) .0037(10) C2 .0398(11) .0403(12) .0547(13) -.0049(9) .0028(9) .0031(10) C3 .0421(11) .0470(13) .0507(13) -.0059(10) .0071(9) -.0049(10) C4 .0517(13) .0571(15) .0433(12) -.0058(11) .0048(10) .0044(11) C5 .0532(13) .0467(13) .0517(14) -.0018(10) .0021(10) .0083(11) C6 .067(2) .0506(15) .067(2) .0056(13) .0027(13) .0092(12) C7 .0487(13) .0541(14) .0484(14) -.0087(11) .0017(10) .0032(11) C8 .0408(12) .0528(14) .063(2) -.0073(10) -.0013(10) .0155(12) C9 .054(2) .090(2) .082(2) -.015(2) -.0122(14) .036(2) C10 .058(2) .088(3) .143(4) -.012(2) -.024(2) .064(3) C11 .051(2) .062(2) .188(5) -.0003(15) -.005(2) .018(3) C12 .057(2) .061(2) .143(3) -.0009(15) .007(2) -.014(2) C13 .0445(13) .0495(15) .100(2) -.0035(11) .0078(13) -.0046(15) 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 N1 . 1.309(2) yes O2 N2 . 1.200(3) yes O3 N2 . 1.197(3) yes O4 C7 . 1.317(3) yes O4 HO4 . .83(3) yes O5 C7 . 1.227(3) yes N1 C1 . 1.346(3) ? N1 C5 . 1.347(3) ? N2 C3 . 1.470(3) ? N3 C9 . 1.326(5) yes N3 HN31 . .86 ? N3 HN32 . .86 ? C1 C2 . 1.384(3) ? C1 H1 . .93 ? C2 C3 . 1.391(3) ? C2 C6 . 1.493(3) yes O1 HO4 . 1.76(3) yes C3 C4 . 1.378(3) ? C4 C5 . 1.370(4) ? C4 H4 . .93 ? C5 H5 . .93 ? C6 H61 . .96 ? C6 H62 . .96 ? C6 H63 . .96 ? C7 C8 . 1.458(4) yes C8 C9 . 1.401(4) ? C8 C13 . 1.419(4) ? C9 C10 . 1.428(6) ? C10 C11 . 1.353(6) ? C10 H10 . .93 ? C11 C12 . 1.357(6) ? C11 H11 . .93 ? C12 C13 . 1.359(4) ? C12 H12 . .93 ? C13 H13 . .93 ?