#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010206.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_2010206
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1770
_journal_page_last  1772
_publ_section_title
;
6-Chloro-4(1H)-cinnolinone
;
loop_
_publ_author_name
  'G\l\'owka, M.L.'
  'Iwanicka, I.'
  'Olczak, A.'
_chemical_formula_sum  'C8 H5 Cl N2 O'
_chemical_formula_weight  180.59
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  3.7930(6)
_cell_length_b  15.704(2)
_cell_length_c  25.035(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1491.2
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.608
_refine_ls_R_factor_obs  0.043
_refine_ls_wR_factor_obs  0.058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N(1A) .5607(10) 1.0724(2) .88800(10)
  .0385(10)
  N(2A) .6969(11) 1.1484(2) .89780(10)
  .0439(11)
  C(3A) .7488(12) 1.1699(2) .94750(10)
  .0402(13)
  C(4A) .6622(12) 1.1177(2) .99320(10)
  .0333(11)
  O(4A) .7224(9) 1.1436(2) 1.03920(10)
  .0475(10)
  C(5A) .4060(11) .9776(2) 1.01990(10)
  .0332(11)
  C(6A) .2611(11) .9020(2) 1.00470(10)
  .0353(12)
  Cl(6A) .1328(4) .82896(7) 1.05250(4) .0514(4)
  C(7A) .2120(11) .8812(3) .9506(2) .0384(12)
  C(8A) .3108(11) .9377(3) .91190(10)
  .0372(12)
  C(9A) .4575(10) 1.0156(2) .92650(10)
  .0301(10)
  C(10A) .5077(10) 1.0368(2) .98030(10)
  .0295(11)
  H(1A) .5322 1.0558 .8514 .085(19)
  H(3A) .8525 1.2246 .9542 .079(17)
  H(5A) .4384 .9905 1.0571 .042(11)
  H(7A) .1095 .8274 .9409 .043(11)
  H(8A) .2794 .9238 .8749 .048(12)
  N(1B) .6367(11) .9169(2) .64060(10)
  .0406(10)
  N(2B) .4892(10) .9930(2) .64130(10)
  .0443(11)
  C(3B) .4377(13) 1.0292(3) .6880(2) .0421(13)
  C(4B) .5405(11) .9935(3) .73840(10)
  .0365(12)
  O(4B) .4825(10) 1.0321(2) .78100(10)
  .0568(12)
  C(5B) .8195(11) .8661(3) .78050(10)
  .0354(11)
  C(6B) .9667(11) .7886(3) .7746(2) .0368(12)
  Cl(6B) 1.1145(3) .73367(7) .83065(4) .0532(4)
  C(7B) 1.0094(11) .7507(3) .7240(2) .0423(13)
  C(8B) .8979(13) .7931(3) .67950(10)
  .0416(13)
  C(9B) .7492(10) .8740(3) .68480(10)
  .0338(11)
  C(10B) .7012(10) .9112(2) .73520(10)
  .0322(11)
  H(1B) .6671 .8899 .6065 .091(19)
  H(3B) .3225 1.0836 .6883 .043(12)
  H(5B) .7951 .8906 .8154 .047(13)
  H(7B) 1.1159 .6955 .7209 .043(11)
  H(8B) .9217 .7675 .6448 .060(14)
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
  N(1A) N(2A) . . 1.323(5) no
  N(1A) C(9A) . . 1.370(5) no
  N(2A) N(1A) . . 1.323(5) no
  N(2A) C(3A) . . 1.305(5) no
  C(3A) N(2A) . . 1.305(5) no
  C(3A) H(3A) . . 0.960 no
  C(3A) C(4A) . . 1.445(5) no
  C(4A) C(3A) . . 1.445(5) no
  C(4A) O(4A) . . 1.244(4) no
  C(4A) C(10A) . . 1.435 no
  C(5A) H(5A) . . 0.960 no
  C(5A) C(6A) . . 1.363(5) no
  C(5A) C(10A) . . 1.413(5) no
  C(6A) C(5A) . . 1.363(5) no
  C(6A) Cl(6A) . . 1.727(4) no
  C(6A) C(7A) . . 1.406(5) no
  C(7A) C(6A) . . 1.406(5) no
  C(7A) H(7A) . . 0.960 no
  C(7A) C(8A) . . 1.366(5) no
  C(8A) C(7A) . . 1.366(5) no
  C(8A) H(8A) . . 0.960 no
  C(8A) C(9A) . . 1.393(5) no
  C(9A) N(1A) . . 1.370(5) no
  C(9A) C(8A) . . 1.393(5) no
  C(9A) C(10A) . . 1.401(5) no
  C(10A) C(4A) . . 1.435(5) no
  C(10A) C(5A) . . 1.413(5) no
  C(10A) C(9A) . . 1.401(5) no
  N(1B) H(1B) . . 0.960 no
  N(1B) N(2B) . . 1.319(5) no
  N(1B) C(9B) . . 1.364(5) no
  N(2B) N(1B) . . 1.319(5) no
  N(2B) C(3B) . . 1.313(5) no
  C(3B) N(2B) . . 1.313(5) no
  C(3B) H(3B) . . 0.960 no
  C(3B) C(4B) . . 1.435(5) no
  C(4B) C(3B) . . 1.435(5) no
  C(4B) O(4B) . . 1.246(5) no
  C(4B) C(10B) . . 1.433(6) no
  C(5B) H(5B) . . 0.960 no
  C(5B) C(6B) . . 1.346(6) no
  C(5B) C(10B) . . 1.410(5) no
  C(6B) C(5B) . . 1.346(6) no
  C(6B) Cl(6B) . . 1.740(4) no
  C(6B) C(7B) . . 1.410(6) no
  C(7B) C(6B) . . 1.410(6) no
  C(7B) H(7B) . . 0.960 no
  C(7B) C(8B) . . 1.366(6) no
  C(8B) C(7B) . . 1.366(6) no
  C(8B) H(8B) . . 0.960 no
  C(8B) C(9B) . . 1.396(6) no
  C(9B) N(1B) . . 1.364(5) no
  C(9B) C(8B) . . 1.396(6) no
  C(9B) C(10B) . . 1.402(5) no
  C(10B) C(4B) . . 1.433(6) no
  C(10B) C(5B) . . 1.410(5) no
  C(10B) C(9B) . . 1.402(5) no
_cod_database_code 2010206