#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012452.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_2012452
_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
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Yatsenko, A. V.'
  'Paseshnichenko, K. A.'
  'Chernyshev, V. V.'
  'Schenk, H.'
_chemical_formula_moiety  'C9 H7 N2 O3 + , Cl -'
_chemical_formula_sum            'C9 H7 Cl N2 O3'
_[local]_cod_chemical_formula_sum_orig 'C9 H7 Cl1 N2 O3'
_chemical_formula_iupac  'C9 H7 N2 O3 + , Cl -'
_chemical_formula_weight  226.62
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  ' x,  y,  z'
  '-x,  -y,  -z'
  ' x,  1/2-y,  1/2+z'
  '-x,  1/2+y,  1/2-z'
_cell_length_a  7.566(4)
_cell_length_b  7.467(4)
_cell_length_c  16.334(7)
_cell_angle_alpha  90
_cell_angle_beta  92.49(3)
_cell_angle_gamma  90
_cell_volume  921.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.633
_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  .1586(9)  .6092(7)  .5789(3)  .0479(8) Uiso 1 N
  C2  .1701(17)  .4818(9)  .6368(3)  .0479(8) Uiso 1 C
  C3  .2416(13)  .3103(7)  .6208(3)  .0479(8) Uiso 1 C
  C4  .3032(10)  .2718(7)  .5439(3)  .0479(8) Uiso 1 C
  C5  .3476(10)  .3879(7)  .3982(3)  .0479(8) Uiso 1 C
  C6  .3301(9)  .5309(7)  .3430(3)  .0479(8) Uiso 1 C
  C7  .2551(16)  .6951(8)  .3652(3)  .0479(8) Uiso 1 C
  C8  .1991(17)  .7180(8)  .4453(3)  .0479(8) Uiso 1 C
  C9  .2180(15)  .5725(8)  .5031(3)  .0479(8) Uiso 1 C
  C10  .2941(8)  .4056(7)  .4812(3)  .0479(8) Uiso 1 C
  N5  .4301(13)  .2229(8)  .3675(3)  .0884(11) Uiso 1 N
  O1  .4767(14)  .1042(8)  .4171(3)  .0884(11) Uiso 1 O
  O2  .4452(17)  .2071(8)  .2944(3)  .0884(11) Uiso 1 O
  O8  .1263(12)  .8706(7)  .4704(2)  .0884(11) Uiso 1 O
  Cl1  -.0019(7)  .9048(4)  .6691(2)  .0603(6) Uani 1 Cl
  H1  .1128  .7170  .5907  .0761 Uiso 1 H
  H2  .1274  .5086  .6925  .0761 Uiso 1 H
  H3  .2494  .2186  .6655  .0761 Uiso 1 H
  H4  .3544  .1517  .5313  .0761 Uiso 1 H
  H6  .3715  .5144  .2863  .0761 Uiso 1 H
  H7  .2434  .7956  .3249  .0761 Uiso 1 H
  H8  .1189  .9557  .4365  .0761 Uiso 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
  Cl1  .059(6)  .062(3)  .060(2)  -.012(5)  -.031(3)  .017(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
  O1 N5 . 1.242(8) no
  O2 N5 . 1.210(7) no
  O8 C8 . 1.338(10) no
  N1 C2 . 1.342(8) no
  N1 C9 . 1.363(8) no
  N5 C5 . 1.479(9) no
  C2 C3 . 1.419(10) no
  C3 C4 . 1.389(8) no
  C4 C10 . 1.430(7) no
  C5 C6 . 1.400(7) no
  C5 C10 . 1.438(7) no
  C6 C7 . 1.405(9) no
  C7 C8 . 1.403(9) no
  C8 C9 . 1.442(8) no
  C9 C10 . 1.425(9) no
  O8 H8 .  .843 no
  N1 H1 .  .900 no
  C2 H2 .  .999 no
  C3 H3 . 1.001 no
  C4 H4 . 1.002 no
  C6 H6 .  .998 no
  C7 H7 .  .999 no
_cod_database_code 2012452