#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200020.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_2200020 loop_ _publ_author_name 'Kumasaki, Mieko' 'Kinbara, Kazushi' 'Wada, Yuji' 'Arai, Mitsuru' 'Tamura, Masamitsu' _publ_section_title ; Azidoacetamide, a neutral small organic azide ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o6 _journal_page_last o8 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C2 H4 N4 O1' _chemical_formula_sum 'C2 H4 N4 O' _chemical_formula_weight 100.08 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0 _cell_angle_beta 99.36(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.648(4) _cell_length_b 5.1190(9) _cell_length_c 13.124(5) _cell_measurement_temperature 100 _cell_volume 440.7(5) _exptl_crystal_density_diffrn 1.509 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C2 H4 N4 O1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200020 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z '-X,-Y,-Z ' -X+1/2,+Y+1/2,-Z+1/2 +X+1/2,-Y+1/2,+Z+1/2 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_occupancy O1 .73180(10) .04690(10) .13075(4) .0258(3) Uij 1.00 N3 .77440(10) .48390(10) .14557(6) .0169(3) Uij 1.00 N5 .75190(10) .55520(10) -.05640(5) .0231(4) Uij 1.00 N6 .69820(10) .59540(10) -.14931(6) .0206(3) Uij 1.00 N7 .65180(10) .6566(2) -.23253(6) .0368(4) Uij 1.00 C2 .74890(10) .26460(10) .09127(6) .0135(3) Uij 1.00 C4 .7399(2) .28020(10) -.02374(6) .0165(4) Uij 1.00 H3A .772(2) .482(2) .2186(8) .028(3) Uiso 1.00 H3B .777(2) .635(2) .1125(8) .038(3) Uiso 1.00 H4A .610(2) .196(2) -.0601(7) .028(2) Uiso 1.00 H4B .857(2) .181(2) -.0425(8) .036(3) Uiso 1.00 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 .0551(5) .0086(2) .0121(3) .0008(3) .0015(3) .0025(2) N3 .0321(5) .0089(3) .0088(4) -.0024(3) .0023(3) -.0016(2) N5 .0421(5) .0162(3) .0099(4) -.0035(3) .0024(3) .0036(3) N6 .0266(5) .0173(3) .0179(4) .0022(3) .0075(3) .0048(3) N7 .0508(7) .0381(4) .0203(5) .0041(4) .0039(4) .0149(3) C2 .0194(5) .0112(3) .0091(4) .0012(3) -.0007(3) -.0005(3) C4 .0281(5) .0102(3) .0104(4) .0008(3) .0020(3) .0007(3) 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 O1 C2 . . 1.2420(10) yes N3 C2 . . 1.3260(10) yes N5 N6 . . 1.231(2) yes N5 C4 . . 1.4780(10) yes N6 N7 . . 1.130(2) yes C2 C4 . . 1.503(2) yes N3 H3A . . .96(2) no N3 H3B . . .89(2) no C4 H4A . . 1.010(10) no C4 H4B . . .99(2) no