#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012451.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_2012451 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o19 _journal_page_last o21 _publ_section_title ; Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride ; loop_ _publ_author_name 'Yatsenko, A. V.' 'Paseshnichenko, K. A.' 'Chernyshev, V. V.' 'Schenk, H.' _chemical_name_common nitroxoline _chemical_formula_sum 'C9 H6 N2 O3' _chemical_formula_weight 190.16 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'F d d 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '1/4+x, 1/4-y, 1/4+z' '3/4-x, 3/4+y, 1/4+z' 'x, 1/2+y, 1/2+z' '-x, 1/2-y, 1/2+z' '1/4+x, 3/4-y, 3/4+z' '3/4-x, 1/4+y, 3/4+z' '1/2+x, y, 1/2+z' '1/2-x, -y, 1/2+z' '3/4+x, 1/4-y, 3/4+z' '1/4-x, 3/4+y, 3/4+z' '1/2+x, 1/2+y, z' '1/2-x, 1/2-y, z' '3/4+x, 3/4-y, 1/4+z' '1/4-x, 1/4+y, 1/4+z' _cell_length_a 28.049(7) _cell_length_b 31.198(8) _cell_length_c 3.7270(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3261.4(15) _cell_formula_units_Z 16 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.549 _diffrn_ambient_temperature 295(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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol N1 .04038(10) .45902(13) -.1163 .0660(13) Uiso 1 N C2 .03319(11) .41938(14) -.2495(14) .0660(13) Uiso 1 C C3 .07072(12) .38965(10) -.2867(15) .0660(13) Uiso 1 C C4 .11631(12) .39958(12) -.1868(13) .0660(13) Uiso 1 C C5 .16940(11) .45789(13) .0708(18) .0660(13) Uiso 1 C C6 .17411(10) .49972(14) .2017(18) .0660(13) Uiso 1 C C7 .13449(11) .52722(10) .2295(13) .0660(13) Uiso 1 C C8 .09105(12) .51330(14) .1169(16) .0660(13) Uiso 1 C C9 .08603(12) .46949(13) -.016(2) .0660(13) Uiso 1 C C10 .12520(12) .44153(12) -.0431(13) .0660(13) Uiso 1 C N5 .21257(11) .43142(12) .0490(19) .0929(12) Uiso 1 N O1 .21057(12) .39570(12) -.086(2) .0929(12) Uiso 1 O O2 .24904(11) .44491(12) .188(2) .0929(12) Uiso 1 O O8 .05370(8) .53875(12) .143(2) .0929(12) Uiso 1 O H2 .0001 .4114 -.3223 .101 Uiso 1 H H3 .0637 .3605 -.3851 .101 Uiso 1 H H4 .1423 .3779 -.2133 .101 Uiso 1 H H6 .2063 .5096 .2831 .101 Uiso 1 H H7 .1404 .5565 .3291 .101 Uiso 1 H H8 .0268 .5261 .0648 .101 Uiso 1 H 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 N5 . 1.224(6) no O2 N5 . 1.221(6) no O8 C8 . 1.318(5) no N1 C2 . 1.348(6) no N1 C9 . 1.373(5) no N5 C5 . 1.468(5) no C2 C3 . 1.410(5) no C3 C4 . 1.367(5) no C4 C10 . 1.436(6) no C5 C6 . 1.399(6) no C5 C10 . 1.406(5) no C6 C7 . 1.408(5) no C7 C8 . 1.360(5) no C8 C9 . 1.461(6) no C9 C10 . 1.406(5) no O8 H8 . .900 no C2 H2 . 1.000 no C3 H3 . 1.000 no C4 H4 . 1.000 no C6 H6 . 1.000 no C7 H7 . 1.001 no