#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012460.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_2012460
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o9
_journal_page_last  o10
_publ_section_title
;
Phthalimide at 120 K: perforated molecular ribbons containing
three different ring motifs
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Zakaria, Choudhury M.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C8 H5 N O2'
_chemical_formula_sum  'C8 H5 N O2'
_chemical_formula_weight  147.13
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  3.7303(2)
_cell_length_b  7.6638(4)
_cell_length_c  22.6435(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.369(2)
_cell_angle_gamma  90.00
_cell_volume  647.33(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.510
_diffrn_ambient_temperature  150(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  .7712(3)  .99398(13)  .16961(5)  .0260(3) Uani d . 1 . . O
  O2  .2821(3)  .78244(13)  -.00219(4)  .0257(3) Uani d . 1 . . O
  N3  .5404(3)  .92707(16)  .07707(5)  .0206(3) Uani d . 1 . . N
  C4  .6202(4)  .89329(19)  .13625(7)  .0196(4) Uani d . 1 . . C
  C5  .3781(4)  .78674(19)  .04950(6)  .0191(4) Uani d . 1 . . C
  C6  .3481(4)  .64822(19)  .09516(6)  .0177(4) Uani d . 1 . . C
  C7  .2138(4)  .48010(19)  .09109(7)  .0206(4) Uani d . 1 . . C
  C8  .2283(4)  .3784(2)  .14201(7)  .0227(4) Uani d . 1 . . C
  C9  .3719(4)  .4427(2)  .19429(7)  .0231(4) Uani d . 1 . . C
  C10  .5070(4)  .61196(18)  .19815(6)  .0198(4) Uani d . 1 . . C
  C11  .4909(4)  .71261(18)  .14760(6)  .0175(4) Uani d . 1 . . C
  H3  .5882 1.0265  .0593  .025 Uiso calc R 1 . . H
  H7  .1164  .4362  .0552  .025 Uiso calc R 1 . . H
  H8  .1378  .2626  .1409  .027 Uiso calc R 1 . . H
  H9  .3783  .3698  .2282  .028 Uiso calc R 1 . . H
  H10  .6058  .6561  .2339  .024 Uiso calc R 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  .0328(6)  .0221(6)  .0230(6)  -.0061(5)  -.0054(5)  -.0022(5)
  O2  .0337(6)  .0251(6)  .0181(6)  -.0055(5)  -.0040(5)  -.0002(5)
  N3  .0280(7)  .0155(7)  .0182(7)  -.0064(5)  -.0021(5)  .0012(5)
  C4  .0188(7)  .0206(8)  .0195(8)  -.0002(6)  .0008(6)  -.0010(7)
  C5  .0185(7)  .0207(8)  .0180(9)  -.0005(6)  .0008(6)  -.0017(6)
  C6  .0161(7)  .0185(8)  .0186(8)  .0008(6)  .0006(6)  .0001(6)
  C7  .0185(7)  .0199(8)  .0234(9)  -.0012(6)  -.0002(6)  -.0033(6)
  C8  .0206(8)  .0164(8)  .0311(9)  .0002(6)  .0024(6)  .0007(7)
  C9  .0212(8)  .0209(8)  .0273(9)  .0015(6)  .0029(7)  .0068(7)
  C10  .0183(7)  .0212(8)  .0200(8)  .0018(6)  .0000(6)  -.0002(6)
  C11  .0154(7)  .0161(8)  .0212(8)  .0009(5)  .0015(6)  -.0012(6)
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 C4 . 1.2158(17) no
  O2 C5 . 1.2224(17) no
  N3 C5 . 1.3813(18) no
  N3 C4 . 1.3951(19) no
  N3 H3 .  .8800 no
  C4 C11 . 1.489(2) no
  C5 C6 . 1.487(2) no
  C6 C7 . 1.385(2) no
  C6 C11 . 1.389(2) no
  C7 C8 . 1.393(2) no
  C7 H7 .  .9500 no
  C8 C9 . 1.387(2) no
  C8 H8 .  .9500 no
  C9 C10 . 1.395(2) no
  C9 H9 .  .9500 no
  C10 C11 . 1.381(2) no
  C10 H10 .  .9500 no
_cod_database_code 2012460