#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010642.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_2010642 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 215 _journal_page_last 218 _publ_section_title ; Weak C-H...O/N interactions in nitropyrazoles ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Foces-Foces, C.' 'Jagerovic, N.' 'Elguero, J.' _chemical_formula_moiety 'C4 H5 N3 O2' _chemical_formula_sum 'C4 H5 N3 O2' _chemical_formula_weight 127.1 _symmetry_cell_setting monoclinic _cell_length_a 7.4197(8) _cell_length_b 10.1803(15) _cell_length_c 8.3529(10) _cell_angle_alpha 90.0 _cell_angle_beta 112.924(8) _cell_angle_gamma 90.0 _cell_volume 581.11(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.453 _diffrn_ambient_temperature 293 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z 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_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 .0312(4) 0.1918(2) .2703(3) .0299(12) Uani ? ? 1 ? ? N2 .1210(4) 0.3077(3) .3355(4) .0396(13) Uani ? ? 1 ? ? C3 .2692(5) 0.2764(3) .4797(4) .0375(15) Uani ? ? 1 ? ? C4 .2744(4) 0.1406(3) .5061(4) .0297(14) Uani ? ? 1 ? ? C5 .1188(4) 0.0904(3) .3691(4) .0315(13) Uani ? ? 1 ? ? C6 -.1426(5) 0.1892(4) .1099(5) .0456(17) Uani ? ? 1 ? ? N7 .4085(4) 0.0687(3) .6467(4) .0394(14) Uani ? ? 1 ? ? O8 .3809(5) -0.0502(3) .6533(4) .0657(16) Uani ? ? 1 ? ? O9 .5457(4) 0.1257(3) .7540(4) .0637(15) Uani ? ? 1 ? ? H3 .35881 0.34098 .54659 .03569 Uiso ? ? 1 ? ? H5 .06444 0.00695 .33653 .02966 Uiso ? ? 1 ? ? H61 -.25020 0.25 .10470 .04274 Uiso ? ? 1 ? ? H62 -.18370 0.10000 .06210 .04274 Uiso ? ? 1 ? ? H63 -.11100 0.24490 .02650 .04274 Uiso ? ? 1 ? ? 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 N1 .0327(13) .0331(14) .0278(13) -.0030(10) .0159(11) .0018(10) N2 .0430(16) .0300(14) .0468(17) -.0017(11) .0186(13) .0053(11) C3 .0397(17) .0321(18) .0416(19) -.0080(13) .0169(16) -.0048(13) C4 .0312(15) .0347(17) .0276(16) .0004(12) .0161(12) .0015(12) C5 .0356(16) .0271(15) .0354(16) -.0005(12) .0177(13) -.0036(12) C6 .0389(18) .055(2) .0373(19) -.0009(15) .0091(15) .0071(16) N7 .0379(15) .0444(18) .0360(15) .0032(12) .0146(12) .0015(12) O8 .073(2) .0434(16) .0652(19) .0076(14) .0100(15) .0174(13) O9 .0491(16) .076(2) .0468(15) -.0065(14) -.0021(13) -.0003(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C5 . . 1.323(4) yes N1 N2 . . 1.360(4) yes N1 C6 . . 1.453(4) yes N2 C3 . . 1.315(4) yes C3 H3 . . .947(3) ? C3 C4 . . 1.397(4) yes C4 C5 . . 1.369(4) yes C4 N7 . . 1.412(4) yes C5 H5 . . .935(3) ? C6 H62 . . .991(4) ? C6 H63 . . .994(4) ? C6 H61 . . .998(4) ? N7 O9 . . 1.211(4) ? N7 O8 . . 1.232(4) ? _cod_database_code 2010642