#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010641.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_2010641 _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 ; 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 orthorhombic _symmetry_space_group_name_H-M 'P n a m' _symmetry_space_group_name_Hall '-P 2c -2n' _cell_length_a 10.5062(5) _cell_length_b 8.5940(4) _cell_length_c 6.3562(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 573.90(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.471 _diffrn_ambient_temperature 293 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2+x,1/2-y,1/2-z 1/2-x,1/2+y,-z -x,-y,-z +x,+y,1/2-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,+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 .13497(16) .2825(2) 0.25 .0246(9) Uani ? ? 1 ? ? N2 .03272(16) .3748(2) 0.25 .0198(8) Uani ? ? 1 ? ? C3 .0822(2) .5158(2) 0.25 .0213(10) Uani ? ? 1 ? ? C4 .2139(2) .5173(3) 0.25 .0375(13) Uani ? ? 1 ? ? C5 .2443(2) .3637(3) 0.25 .0379(13) Uani ? ? 1 ? ? C6 .1188(3) .1150(3) 0.25 .0410(14) Uani ? ? 1 ? ? N7 -.0017(2) .6490(2) 0.25 .0300(10) Uani ? ? 1 ? ? O8 -.11584(17) .6290(2) 0.25 .0407(10) Uani ? ? 1 ? ? O9 .0478(3) .7769(2) 0.25 .0634(14) Uani ? ? 1 ? ? H4 .27059 .60650 0.25 .05900 Uiso ? ? 1 ? ? H5 .32337 .31664 0.25 .05600 Uiso ? ? 1 ? ? H61 .20302 .06790 0.25 .05900 Uiso ? ? 1 ? ? H62 .07152 .08229 0.12590 .05900 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 .0228(9) .0302(10) .0208(9) .0055(7) 0 0 N2 .0166(8) .0255(9) .0173(8) .0006(7) 0 0 C3 .0257(10) .0252(10) .0132(9) -.0037(8) 0 0 C4 .0291(12) .0461(14) .0374(13) -.0145(11) 0 0 C5 .0173(10) .0569(16) .0395(13) .0031(10) 0 0 C6 .0478(15) .0274(12) .0478(15) .0118(11) 0 0 N7 .0450(12) .0246(10) .0203(9) -.0003(8) 0 0 O8 .0369(10) .0411(10) .0441(11) .0141(8) 0 0 O9 .0824(16) .0235(9) .0843(16) -.0093(10) 0 0 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 N2 . . 1.335(2) yes N1 C5 . . 1.344(3) yes N1 C6 . . 1.450(3) yes N2 C3 . . 1.319(3) yes C3 C4 . . 1.383(3) yes C3 N7 . . 1.445(3) yes C4 H4 . . .971(3) ? C4 C5 . . 1.358(4) yes C5 H5 . . .924(2) ? C6 H61 . . .973(3) ? C6 H62 . 6 .9734(16) ? C6 H62 . . .9734(16) ? N7 O8 . . 1.212(3) ? N7 O9 . . 1.216(3) ? _cod_database_code 2010641