data_2006337 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 971 _journal_page_last 973 _publ_section_title ; N-(2-Pyridinium)urea Perchlorate ; loop_ _publ_author_name "Velichka Velikova" "Olyana Angelova" "Rosica Petrova" "Krasimir Kossev" _chemical_formula_moiety 'C6 H8 N3 O +, Cl O4 -' _chemical_formula_sum "C6 H7 Cl N3 O5" _chemical_formula_structural '(C5 N H5) NH C (N H2) O (Cl O4)' _chemical_formula_weight 237.60 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 21/n" _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z _cell_length_a 5.946(2) _cell_length_b 16.441(4) _cell_length_c 9.582(2) _cell_angle_alpha 90 _cell_angle_beta 100.14(2) _cell_angle_gamma 90 _cell_volume 922.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 292 _exptl_crystal_density_diffrn 1.712 _diffrn_ambient_temperature 292 _refine_ls_R_factor_obs .0363 _refine_ls_wR_factor_obs .0737 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_refinement_flags Cl .08102(9) .35132(3) .65718(6) .0391(2) Uani ? O11 .1051(3) .42645(10) .5888(2) .0638(5) Uani ? O12 -.0529(3) .29663(10) .5599(2) .0602(5) Uani ? O13 -.0294(4) .36465(11) .7756(2) .0726(6) Uani ? O14 .2993(3) .31530(11) .7035(2) .0740(6) Uani ? O1 .2783(2) .01546(9) .5730(2) .0435(4) Uani ? C1 .2339(3) .08835(12) .5742(2) .0334(5) Uani ? C2 .5984(3) .12384(12) .7240(2) .0303(4) Uani ? C3 .7436(4) .18389(13) .7927(2) .0363(5) Uani ? C4 .9528(4) .16201(14) .8655(2) .0421(6) Uani ? C5 1.0236(4) .08155(14) .8702(2) .0404(5) Uani ? C6 .8790(4) .02434(14) .8029(2) .0386(5) Uani ? N1 .6709(3) .04660(10) .7325(2) .0344(4) Uani ? N2 .3884(3) .14281(10) .6483(2) .0360(4) Uani ? N3 .0407(3) .12092(13) .5071(2) .0443(5) Uani ? H3 .696(4) .2346(14) .790(2) .051 Uiso ? H4 1.046(4) .2014(14) .915(2) .051 Uiso ? H5 1.156(4) .0651(14) .917(2) .051 Uiso ? H6 .914(4) -.0305(15) .802(2) .051 Uiso ? HN31 -.052(4) .0870(15) .468(2) .051 Uiso ? HN32 .014(4) .1689(15) .508(3) .051 Uiso ? HN1 .576(4) .0122(14) .689(2) .051 Uiso ? HN2 .352(4) .1885(14) .655(3) .051 Uiso ? 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 Cl .0392(3) .0250(2) .0508(3) -.0003(2) .0015(2) .0016(2) O11 .0792(13) .0336(9) .0815(13) .0131(9) .0218(10) -.0024(9) O12 .0578(11) .0456(10) .0692(12) -.0105(8) -.0112(9) -.0051(8) O13 .1041(16) .0438(10) .0822(13) -.0096(9) .0502(12) -.0107(10) O14 .0540(11) .0592(12) .0951(15) -.0147(10) -.0247(10) .0223(10) O1 .0337(8) .0318(8) .0606(10) -.0117(7) -.0035(7) .0012(6) C1 .0302(11) .0323(11) .0364(11) -.0030(9) .0027(9) -.0009(9) C2 .0299(10) .0286(10) .0330(10) .0014(8) .0073(9) -.0010(8) C3 .0367(12) .0288(10) .0423(12) -.0018(10) .0045(10) -.0050(10) C4 .0377(13) .0434(13) .0432(13) -.0034(10) .0015(10) -.0129(10) C5 .0327(12) .0484(13) .0373(12) .0058(10) -.0013(10) -.0017(10) C6 .0376(12) .0346(12) .0432(13) .0062(10) .0063(10) .0048(10) N1 .0324(10) .0279(9) .0412(10) -.0021(8) .0021(8) -.0024(7) N2 .0324(9) .0245(8) .0482(10) -.0029(9) -.0012(8) -.0003(8) N3 .0383(11) .0366(11) .0523(12) -.0038(9) -.0079(9) .0010(9) 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 Cl O11 . 1 1.417(2) yes Cl O13 . 1 1.425(2) yes Cl O14 . 1 1.425(2) yes Cl O12 . 1 1.432(2) yes O1 C1 . 1 1.228(2) yes C1 N3 . 1 1.326(3) yes C1 N2 . 1 1.386(2) yes C2 N1 . 1 1.339(2) yes C2 N2 . 1 1.366(3) yes C2 C3 . 1 1.397(3) yes C3 C4 . 1 1.363(3) yes C3 H3 . 1 .88(2) no C4 C5 . 1 1.387(3) yes C4 H4 . 1 .93(2) no C5 C6 . 1 1.359(3) yes C5 H5 . 1 .88(2) no C6 N1 . 1 1.351(3) yes C6 H6 . 1 .92(2) no N1 HN1 . 1 .85(2) no N2 HN2 . 1 .79(2) no N3 HN31 . 1 .83(2) no N3 HN32 . 1 .80(2) no