#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006529.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_2006529 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1270 _journal_page_last 1273 _publ_section_title ; 1:1 Molecular Complex of 2-Amino-5-nitropyridine and 3-Nitro-2-pyridone ; _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 'Velikova, Velichka' 'Kossev, Krasimir' 'Angelova, Olyana' _chemical_formula_sum 'C10 H9 N5 O5' _[local]_cod_chemical_formula_sum_orig 'C5 H5 N3 O2, C5 H4 N2 O3' _chemical_formula_structural "((N H2) C5 N H3 (N O2)) ((N O2) C5 N H4 O)" _chemical_formula_weight 279.21 _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 7.643(3) _cell_length_b 6.509(2) _cell_length_c 24.1400(10) _cell_angle_alpha 90 _cell_angle_beta 97.76(3) _cell_angle_gamma 90 _cell_volume 1190.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 292 _exptl_crystal_density_diffrn 1.558 _diffrn_ambient_temperature 292 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 O1A -.1055(3) -.4083(3) .34701(7) .0904(7) Uani d . 1 . O O2A -.0603(3) -.5098(4) .43220(9) .1008(7) Uani d . 1 . O N1A .2331(3) -.0080(4) .48228(8) .0673(6) Uani d . 1 . N N2A -.0386(3) -.3844(4) .39591(9) .0729(7) Uani d . 1 . N N3A .3562(4) .2960(5) .46065(10) .0822(8) Uani d . 1 . N C2A .2592(3) .1344(5) .44317(10) .0668(7) Uani d . 1 . C C3A .1866(4) .1093(5) .38682(10) .0729(8) Uani d . 1 . C C4A .0904(4) -.0583(5) .37110(11) .0714(8) Uani d . 1 . C C5A .0633(3) -.2029(4) .41112(9) .0627(7) Uani d . 1 . C C6A .1371(4) -.1713(5) .46555(10) .0676(7) Uani d . 1 . C O1B .4030(4) -.4245(4) .25090(8) .1217(9) Uani d . 1 . O O2B .2964(3) -.4730(4) .32670(9) .1064(8) Uani d . 1 . O O3B .5178(3) -.3331(3) .41753(7) .0800(6) Uani d . 1 . O N1B .6338(3) -.0240(4) .39989(9) .0707(7) Uani d . 1 . N N2B .3918(4) -.3798(4) .29906(9) .0781(7) Uani d . 1 . N C2B .5440(3) -.2005(5) .38294(10) .0647(7) Uani d . 1 . C C3B .4930(3) -.2045(4) .32334(10) .0643(7) Uani d . 1 . C C4B .5358(4) -.0536(5) .28895(11) .0734(8) Uani d . 1 . C C5B .6253(4) .1166(6) .31081(12) .0837(10) Uani d . 1 . C C6B .6735(4) .1288(6) .36660(13) .0789(9) Uani d . 1 . C H3A .206(3) .206(3) .3629(9) .050 Uiso d . 1 . H H4A .042(3) -.078(3) .3375(9) .050 Uiso d . 1 . H H6A .123(3) -.265(3) .4914(9) .050 Uiso d . 1 . H HN32 .380(3) .384(4) .4372(9) .050 Uiso d . 1 . H HN31 .390(3) .312(4) .4928(10) .050 Uiso d . 1 . H H4B .510(3) -.074(3) .2544(9) .050 Uiso d . 1 . H H5B .658(3) .210(4) .2928(10) .050 Uiso d . 1 . H H6B .732(3) .233(3) .3836(9) .050 Uiso d . 1 . H HN1B .666(3) -.021(3) .4335(10) .050 Uiso d . 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 O1A .0929(14) .117(2) .0562(11) -.0051(13) -.0099(9) -.0160(11) O2A .121(2) .106(2) .0699(13) -.023(2) -.0078(11) .0068(12) N1A .0730(14) .083(2) .0440(10) .0056(13) .0003(9) -.0063(12) N2A .0675(14) .094(2) .0545(13) .0075(14) -.0013(10) -.0078(13) N3A .101(2) .094(2) .0487(13) -.002(2) -.0004(12) -.0021(13) C2A .067(2) .081(2) .0506(14) .012(2) .0027(12) -.0108(14) C3A .085(2) .085(2) .0479(14) .009(2) .0032(13) .0063(14) C4A .072(2) .100(2) .0399(13) .016(2) -.0044(12) -.0077(15) C5A .0616(15) .080(2) .0451(13) .0105(14) .0003(10) -.0076(13) C6A .075(2) .081(2) .0456(14) .011(2) .0024(12) .0011(13) O1B .188(2) .123(2) .0521(11) -.010(2) .0083(13) -.0262(12) O2B .129(2) .114(2) .0734(14) -.032(2) .0052(13) -.0178(13) O3B .0959(14) .0942(14) .0481(10) -.0028(12) .0030(9) -.0005(10) N1B .0663(13) .099(2) .0449(11) .0029(14) -.0010(10) -.0076(13) N2B .099(2) .085(2) .0463(13) .014(2) -.0024(11) -.0114(12) C2B .059(2) .083(2) .0501(14) .0090(15) .0029(11) -.0122(14) C3B .0633(15) .083(2) .0447(13) .0142(15) -.0007(11) -.0086(14) C4B .074(2) .097(2) .0455(13) .011(2) -.0039(13) -.002(2) C5B .085(2) .098(3) .066(2) -.002(2) .0024(15) .016(2) C6B .070(2) .092(2) .071(2) -.004(2) -.0043(14) -.004(2) 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 N2A . 1.231(3) yes O2A N2A . 1.225(3) yes N1A C6A . 1.324(3) no N1A C2A . 1.357(3) no N2A C5A . 1.436(3) yes N3A C2A . 1.322(4) yes N3A HN32 . .84(2) no N3A HN31 . .79(2) no C2A C3A . 1.408(4) no C3A C4A . 1.341(4) no C3A H3A . .88(2) no C4A C5A . 1.384(4) no C4A H4A . .86(2) no C5A C6A . 1.373(3) no C6A H6A . .89(2) no O1B N2B . 1.212(3) yes O2B N2B . 1.215(3) yes O3B C2B . 1.236(3) yes N1B C6B . 1.339(4) yes N1B C2B . 1.372(4) yes N1B HN1B . .82(2) no N2B C3B . 1.457(4) yes C2B C3B . 1.439(3) yes C3B C4B . 1.354(4) yes C4B C5B . 1.371(4) yes C4B H4B . .84(2) no C5B C6B . 1.350(4) yes C5B H5B . .81(2) no C6B H6B . .88(2) no _cod_database_code 2006529