#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013102.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_2013102 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o22 _journal_page_last o23 _publ_section_title ; Zwitterionic 1-(1-piperidiniomethyl)-1H-tetrazolide ; loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Voitekhovich, Sergei V.' 'Gaponik, Pavel N.' 'Ivashkevich, Ludmila S.' _chemical_formula_moiety 'C7 H13 N5' _chemical_formula_sum 'C7 H13 N5' _chemical_formula_weight 167.22 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.1664(10) _cell_length_b 8.3913(18) _cell_length_c 8.6842(17) _cell_angle_alpha 90.062(17) _cell_angle_beta 110.351(15) _cell_angle_gamma 93.176(16) _cell_volume 420.56(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.321 _diffrn_ambient_temperature 293(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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 -0.23825(15) 0.61929(11) 0.80123(10) 0.0448(2) Uani d . 1 . . N N2 -0.41908(15) 0.68757(11) 0.69104(11) 0.0479(2) Uani d . 1 . . N N3 -0.38644(14) 0.69921(10) 0.55060(10) 0.0438(2) Uani d . 1 . . N N4 -0.18145(13) 0.63976(9) 0.56555(9) 0.03756(19) Uani d . 1 . . N C5 -0.09640(14) 0.59166(10) 0.71974(9) 0.03267(18) Uani d . 1 . . C C6 0.12905(14) 0.51840(11) 0.79597(10) 0.03540(19) Uani d . 1 . . C H6A 0.252(2) 0.5757(14) 0.7671(15) 0.045(3) Uiso d . 1 . . H H6B 0.172(2) 0.5195(14) 0.9139(15) 0.039(3) Uiso d . 1 . . H N7 0.12534(11) 0.34779(9) 0.74078(8) 0.03126(17) Uani d . 1 . . N H7 0.120(2) 0.3488(16) 0.6309(17) 0.050(3) Uiso d . 1 . . H C8 0.35021(15) 0.27820(12) 0.83978(11) 0.0392(2) Uani d . 1 . . C H8A 0.363(2) 0.2864(14) 0.9580(15) 0.045(3) Uiso d . 1 . . H H8B 0.474(2) 0.3495(16) 0.8234(16) 0.051(3) Uiso d . 1 . . H C9 0.35742(17) 0.10701(13) 0.78682(13) 0.0464(2) Uani d . 1 . . C H9A 0.507(2) 0.0668(18) 0.8596(18) 0.062(4) Uiso d . 1 . . H H9B 0.363(2) 0.1039(15) 0.6761(16) 0.050(3) Uiso d . 1 . . H C10 0.1508(2) 0.00404(14) 0.79440(17) 0.0559(3) Uani d . 1 . . C H10A 0.162(3) -0.0057(19) 0.914(2) 0.068(4) Uiso d . 1 . . H H10B 0.150(3) -0.106(2) 0.758(2) 0.075(5) Uiso d . 1 . . H C11 -0.07294(18) 0.07791(13) 0.69544(15) 0.0495(2) Uani d . 1 . . C H11A -0.094(2) 0.0780(17) 0.5764(19) 0.058(4) Uiso d . 1 . . H H11B -0.208(3) 0.0136(19) 0.7034(19) 0.067(4) Uiso d . 1 . . H C12 -0.07836(14) 0.24810(11) 0.75148(12) 0.0377(2) Uani d . 1 . . C H12A -0.071(2) 0.2549(15) 0.8652(16) 0.045(3) Uiso d . 1 . . H H12B -0.216(2) 0.2989(14) 0.6819(15) 0.041(3) 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 N1 0.0507(5) 0.0569(5) 0.0382(4) 0.0096(4) 0.0290(4) 0.0065(3) N2 0.0469(4) 0.0559(5) 0.0523(5) 0.0098(4) 0.0306(4) 0.0087(4) N3 0.0402(4) 0.0527(5) 0.0424(4) 0.0060(3) 0.0189(3) 0.0074(3) N4 0.0381(4) 0.0491(4) 0.0300(3) 0.0030(3) 0.0174(3) 0.0039(3) C5 0.0365(4) 0.0378(4) 0.0284(3) -0.0021(3) 0.0180(3) -0.0001(3) C6 0.0340(4) 0.0430(4) 0.0298(4) -0.0030(3) 0.0127(3) -0.0015(3) N7 0.0283(3) 0.0436(4) 0.0241(3) 0.0011(3) 0.0121(2) 0.0016(2) C8 0.0285(4) 0.0571(5) 0.0324(4) 0.0046(3) 0.0107(3) 0.0056(3) C9 0.0413(5) 0.0565(6) 0.0460(5) 0.0150(4) 0.0192(4) 0.0118(4) C10 0.0563(6) 0.0474(6) 0.0697(7) 0.0086(5) 0.0284(6) 0.0137(5) C11 0.0430(5) 0.0452(5) 0.0607(6) -0.0031(4) 0.0196(5) -0.0053(4) C12 0.0299(4) 0.0449(4) 0.0408(4) -0.0020(3) 0.0162(3) -0.0006(3) 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 N1 C5 . 1.3313(11) yes N1 N2 . 1.3480(13) yes N2 N3 . 1.3062(12) yes N3 N4 . 1.3489(11) yes N4 C5 . 1.3293(11) yes C5 C6 . 1.4847(12) ? C6 N7 . 1.5058(12) yes C6 H6A . 0.979(13) ? C6 H6B . 0.965(12) ? N7 C12 . 1.5003(11) yes N7 C8 . 1.5048(11) yes N7 H7 . 0.943(14) ? C8 C9 . 1.5156(15) ? C8 H8A . 1.004(13) ? C8 H8B . 0.994(14) ? C9 C10 . 1.5203(16) ? C9 H9A . 0.995(15) ? C9 H9B . 0.975(14) ? C10 C11 . 1.5156(16) ? C10 H10A . 1.018(17) ? C10 H10B . 0.978(17) ? C11 C12 . 1.5141(14) ? C11 H11A . 0.996(15) ? C11 H11B . 0.988(16) ? C12 H12A . 0.974(13) ? C12 H12B . 0.975(12) ? _cod_database_code 2013102