#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012236.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_2012236 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1204 _journal_page_last 1206 _publ_section_title ; 4-Nitro-2-(1H-tetrazol-1-yl)phenol ; loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Voitekhovich, Sergei V.' 'Ivashkevich, Ludmila S.' 'Kulak, Alexander A.' _chemical_formula_moiety 'C7 H5 N5 O3' _chemical_formula_sum 'C7 H5 N5 O3' _chemical_formula_iupac 'C7 H5 N5 O3' _chemical_formula_weight 207.16 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.116(2) _cell_length_b 9.452(2) _cell_length_c 13.895(3) _cell_angle_alpha 86.43(2) _cell_angle_beta 84.17(2) _cell_angle_gamma 68.42(2) _cell_volume 864.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.592 _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 N1A -.23274(18) .27927(11) .65678(7) .0391(2) Uani d . 1 . . N N2A -.1978(3) .13495(15) .63400(10) .0790(6) Uani d . 1 . . N N3A -.1855(4) .05921(16) .71514(11) .0901(7) Uani d . 1 . . N N4A -.2115(2) .15010(14) .79045(9) .0538(3) Uani d . 1 . . N C5A -.2415(3) .28493(17) .75238(9) .0490(3) Uani d . 1 . . C H5A -.263(3) .370(3) .7874(17) .080(6) Uiso d . 1 . . H C6A -.2466(2) .39313(13) .58251(8) .0345(2) Uani d . 1 . . C C7A -.3695(2) .54479(13) .60096(8) .0365(3) Uani d . 1 . . C C8A -.3799(2) .65539(14) .52821(9) .0410(3) Uani d . 1 . . C H8A -.469(3) .760(2) .5431(14) .059(5) Uiso d . 1 . . H C9A -.2735(2) .61563(15) .43936(9) .0403(3) Uani d . 1 . . C H9A -.279(3) .694(2) .3885(12) .052(5) Uiso d . 1 . . H C10A -.1573(2) .46415(14) .42333(8) .0365(3) Uani d . 1 . . C C11A -.1411(2) .35108(14) .49369(8) .0368(3) Uani d . 1 . . C H11A -.052(3) .245(2) .4815(12) .048(4) Uiso d . 1 . . H N12A -.0407(2) .42126(14) .33021(8) .0465(3) Uani d . 1 . . N O1A -.47239(18) .57488(12) .68793(7) .0496(3) Uani d . 1 . . O H1A -.527(4) .677(3) .6941(17) .088(7) Uiso d . 1 . . H O2A -.0357(2) .52364(14) .27241(7) .0590(3) Uani d . 1 . . O O3A .0505(3) .28802(15) .31489(9) .0869(5) Uani d . 1 . . O N1B .29712(18) .04553(11) .83583(7) .0390(2) Uani d . 1 . . N N2B .3183(3) .10098(16) .74517(9) .0747(5) Uani d . 1 . . N N3B .3500(4) -.00811(17) .68734(10) .0808(6) Uani d . 1 . . N N4B .3511(2) -.13475(14) .73721(9) .0543(3) Uani d . 1 . . N C5B .3167(3) -.09933(15) .82844(10) .0465(3) Uani d . 1 . . C H5B .301(3) -.168(2) .8801(14) .063(5) Uiso d . 1 . . H C6B .26941(19) .13924(13) .91701(8) .0339(2) Uani d . 1 . . C C7B .2350(2) .08549(13) 1.01118(8) .0353(3) Uani d . 1 . . C C8B .2084(2) .18041(15) 1.08861(9) .0421(3) Uani d . 1 . . C H8B .183(3) .1464(19) 1.1551(12) .046(4) Uiso d . 1 . . H C9B .2206(2) .32217(15) 1.07342(9) .0419(3) Uani d . 1 . . C H9B .204(3) .387(2) 1.1268(14) .061(5) Uiso d . 1 . . H C10B .25793(19) .37022(13) .97979(9) .0358(3) Uani d . 1 . . C C11B .2813(2) .28149(13) .90095(8) .0353(2) Uani d . 1 . . C H11B .301(2) .3158(19) .8370(12) .045(4) Uiso d . 1 . . H N12B .27468(19) .51941(12) .96311(9) .0429(3) Uani d . 1 . . N O1B .23081(17) -.05484(10) 1.02257(7) .0473(3) Uani d . 1 . . O H1B .222(3) -.078(3) 1.0888(17) .082(7) Uiso d . 1 . . H O2B .2482(2) .59981(13) 1.03256(9) .0621(3) Uani d . 1 . . O O3B .3140(2) .55774(13) .88040(8) .0649(3) Uani d . 1 . . O 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 N1A .0570(7) .0298(5) .0302(5) -.0179(4) .0041(4) .0024(4) N2A .1544(17) .0322(6) .0437(7) -.0302(8) .0071(9) -.0001(5) N3A .173(2) .0363(7) .0498(8) -.0312(10) .0084(10) .0081(6) N4A .0795(9) .0423(6) .0375(6) -.0237(6) .0040(6) .0104(5) C5A .0789(10) .0422(7) .0301(6) -.0294(7) .0013(6) .0054(5) C6A .0477(7) .0312(5) .0267(5) -.0184(5) .0009(4) .0019(4) C7A .0487(7) .0335(5) .0286(5) -.0181(5) .0033(5) -.0016(4) C8A .0530(8) .0311(6) .0379(6) -.0155(5) -.0003(5) .0024(4) C9A .0538(8) .0376(6) .0322(5) -.0211(5) -.0029(5) .0066(4) C10A .0486(7) .0402(6) .0244(5) -.0218(5) .0013(4) .0006(4) C11A .0482(7) .0342(6) .0288(5) -.0173(5) .0019(5) -.0007(4) N12A .0655(8) .0511(7) .0264(5) -.0274(6) .0044(5) -.0005(4) O1A .0722(7) .0374(5) .0327(4) -.0164(5) .0145(4) -.0051(4) O2A .0790(8) .0651(7) .0327(5) -.0309(6) .0065(5) .0102(4) O3A .1449(14) .0517(7) .0478(6) -.0264(8) .0363(8) -.0119(5) N1B .0575(7) .0274(5) .0303(5) -.0147(4) .0009(4) .0010(4) N2B .1519(17) .0432(7) .0296(6) -.0406(9) .0088(7) .0000(5) N3B .1589(18) .0499(8) .0356(6) -.0438(10) .0088(8) -.0070(5) N4B .0803(9) .0377(6) .0431(6) -.0200(6) .0017(6) -.0077(5) C5B .0687(9) .0298(6) .0405(6) -.0180(6) -.0023(6) -.0013(5) C6B .0438(6) .0267(5) .0289(5) -.0113(4) .0008(4) .0013(4) C7B .0450(7) .0286(5) .0318(5) -.0144(5) .0004(5) .0046(4) C8B .0572(8) .0381(6) .0300(5) -.0185(6) .0037(5) .0017(4) C9B .0559(8) .0367(6) .0331(6) -.0180(6) .0013(5) -.0025(5) C10B .0431(6) .0280(5) .0363(6) -.0143(5) .0011(5) .0009(4) C11B .0460(7) .0279(5) .0308(5) -.0138(5) .0018(5) .0026(4) N12B .0534(7) .0324(5) .0458(6) -.0202(5) -.0002(5) -.0009(4) O1B .0746(7) .0328(4) .0374(5) -.0252(5) -.0006(4) .0072(3) O2B .0948(9) .0432(5) .0563(6) -.0344(6) -.0005(6) -.0126(5) O3B .1042(10) .0453(6) .0532(6) -.0418(6) .0105(6) .0042(5) 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 N1A C5A . 1.327(2) yes N1A N2A . 1.346(2) yes N1A C6A . 1.427(2) yes N2A N3A . 1.290(2) yes N3A N4A . 1.350(2) yes N4A C5A . 1.300(2) yes C5A H5A . .92(2) no C6A C11A . 1.378(2) no C6A C7A . 1.401(2) no C7A O1A . 1.3370(10) no C7A C8A . 1.395(2) no C8A C9A . 1.377(2) no C8A H8A . .98(2) no C9A C10A . 1.384(2) no C9A H9A . .99(2) no C10A C11A . 1.383(2) no C10A N12A . 1.458(2) no C11A H11A . .99(2) no N12A O3A . 1.207(2) no N12A O2A . 1.227(2) no O1A H1A . .91(3) no N1B C5B . 1.334(2) yes N1B N2B . 1.350(2) yes N1B C6B . 1.431(2) yes N2B N3B . 1.287(2) yes N3B N4B . 1.343(2) yes N4B C5B . 1.307(2) yes C5B H5B . .96(2) no C6B C11B . 1.381(2) no C6B C7B . 1.405(2) no C7B O1B . 1.3370(10) no C7B C8B . 1.397(2) no C8B C9B . 1.376(2) no C8B H8B . .98(2) no C9B C10B . 1.384(2) no C9B H9B . .96(2) no C10B C11B . 1.381(2) no C10B N12B . 1.461(2) no C11B H11B . .94(2) no N12B O3B . 1.220(2) no N12B O2B . 1.222(2) no O1B H1B . .93(2) no _cod_database_code 2012236