#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012148.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_2012148 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 961 _journal_page_last 964 _publ_section_title ; Differently coloured polymorphs of 4-[(2-nitrophenyl)azo]phenol ; loop_ _publ_author_name 'Yatsenko, Alexandr V.' 'Paseshnichenko, Ksenia A.' _chemical_formula_moiety 'C12 H9 N3 O3' _chemical_formula_sum 'C12 H9 N3 O3' _chemical_formula_weight 243.22 _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 7.114(2) _cell_length_b 7.380(2) _cell_length_c 10.849(4) _cell_angle_alpha 96.68(2) _cell_angle_beta 97.49(2) _cell_angle_gamma 100.54(2) _cell_volume 549.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.470 _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 O1 -.11585(15) .09869(18) .11935(9) .0623(3) Uani d . 1 . . O O2 .42739(15) .09597(17) .77164(10) .0637(4) Uani d . 1 . . O O3 .53975(17) .2873(2) .93921(11) .0986(6) Uani d . 1 . . O N1 .55694(16) .26659(17) .46467(10) .0449(3) Uani d . 1 . . N N2 .54162(15) .26991(16) .57761(10) .0439(3) Uani d . 1 . . N N3 .55263(17) .2176(2) .83473(11) .0502(3) Uani d . 1 . . N C1 .04451(19) .1421(2) .20802(12) .0434(3) Uani d . 1 . . C C2 .0354(2) .1219(2) .33272(13) .0467(4) Uani d . 1 . . C C3 .2008(2) .1632(2) .41883(13) .0442(3) Uani d . 1 . . C C4 .37845(19) .22757(18) .38277(12) .0404(3) Uani d . 1 . . C C5 .3859(2) .2484(2) .25806(13) .0467(4) Uani d . 1 . . C C6 .2206(2) .2066(2) .17076(13) .0482(4) Uani d . 1 . . C C11 .72440(18) .30347(18) .65783(12) .0381(3) Uani d . 1 . . C C12 .72971(18) .28328(19) .78406(12) .0388(3) Uani d . 1 . . C C13 .8999(2) .3224(2) .86705(14) .0468(4) Uani d . 1 . . C C14 1.0711(2) .3820(2) .82508(14) .0502(4) Uani d . 1 . . C C15 1.0703(2) .4035(2) .70105(14) .0519(4) Uani d . 1 . . C C16 .8998(2) .3654(2) .61888(14) .0479(4) Uani d . 1 . . C H1 -.219(3) .042(3) .1592(19) .105(7) Uiso d . 1 . . H H5 .1982(18) .1473(19) .5012(13) .039(4) Uiso d . 1 . . H H2 -.093(2) .075(2) .3550(13) .052(4) Uiso d . 1 . . H H3 .894(2) .377(2) .5325(16) .066(5) Uiso d . 1 . . H H4 .5128(19) .2895(19) .2342(12) .046(4) Uiso d . 1 . . H H6 1.186(2) .448(2) .6670(13) .052(4) Uiso d . 1 . . H H7 1.188(2) .409(2) .8824(13) .056(4) Uiso d . 1 . . H H8 .229(2) .221(2) .0833(14) .056(4) Uiso d . 1 . . H H9 .896(2) .307(2) .9439(14) .048(4) 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 O1 .0473(6) .0882(9) .0446(6) -.0022(6) -.0057(5) .0205(6) O2 .0448(6) .0746(8) .0666(7) -.0050(6) .0093(5) .0158(6) O3 .0648(8) .1724(16) .0506(7) .0099(9) .0201(6) -.0077(8) N1 .0435(6) .0514(8) .0369(6) .0055(5) .0008(5) .0066(5) N2 .0421(6) .0500(8) .0376(6) .0067(6) .0013(5) .0078(5) N3 .0388(6) .0738(9) .0412(6) .0146(6) .0065(5) .0148(6) C1 .0438(7) .0441(8) .0383(7) .0030(6) -.0022(6) .0092(6) C2 .0425(8) .0533(9) .0436(8) .0017(7) .0074(6) .0155(7) C3 .0508(8) .0497(9) .0318(7) .0058(7) .0056(6) .0120(6) C4 .0419(7) .0401(8) .0366(7) .0056(6) .0016(6) .0038(6) C5 .0429(8) .0554(9) .0401(7) .0017(7) .0089(6) .0103(7) C6 .0535(9) .0565(10) .0329(7) .0040(7) .0062(6) .0112(7) C11 .0378(7) .0356(7) .0393(7) .0064(6) .0023(5) .0045(6) C12 .0366(7) .0416(8) .0393(7) .0096(6) .0058(5) .0081(6) C13 .0474(8) .0554(10) .0383(8) .0131(7) .0015(6) .0107(7) C14 .0380(8) .0560(10) .0516(9) .0046(7) -.0037(6) .0074(7) C15 .0406(8) .0566(10) .0549(9) -.0020(7) .0085(7) .0109(8) C16 .0484(8) .0518(9) .0407(8) .0010(7) .0054(6) .0113(7) 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 O1 C1 . 1.3557(15) no O1 H1 . .96(2) no O2 N3 . 1.2140(15) no O3 N3 . 1.2110(16) no N1 N2 . 1.2420(16) no N1 C4 . 1.4132(16) no N2 C11 . 1.4305(16) no N3 C12 . 1.4640(18) no C1 C6 . 1.385(2) no C1 C2 . 1.3867(19) no C2 C3 . 1.3658(19) no C2 H2 . .988(15) no C3 C4 . 1.3888(19) no C3 H5 . .917(13) no C4 C5 . 1.3860(18) no C5 C6 . 1.3724(19) no C5 H4 . .976(14) no C6 H8 . .976(15) no C11 C16 . 1.3848(19) no C11 C12 . 1.3911(18) no C12 C13 . 1.3740(18) no C13 C14 . 1.371(2) no C13 H9 . .858(15) no C14 C15 . 1.372(2) no C14 H7 . .947(14) no C15 C16 . 1.3716(19) no C15 H6 . .966(15) no C16 H3 . .947(16) no _cod_database_code 2012148