#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200156.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_2200156
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o250
_journal_page_last  o251
_publ_section_title
;
2-(5-Chloropyridin-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
;
loop_
_publ_author_name
  'Holband, Jolanta'
  'Jurkin, Magdalena'
  "W\'ojcik, Gra\.zyna"
  'Holband, Tomasz'
_chemical_formula_moiety  'C13 H7 Cl N2 O2'
_chemical_formula_sum  'C13 H7 Cl N2 O2'
_chemical_formula_iupac  'C13 H7 Cl N2 O2'
_chemical_formula_weight  258.66
_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  7.4940(10)
_cell_length_b  7.974(2)
_cell_length_c  10.303(2)
_cell_angle_alpha  100.58(3)
_cell_angle_beta  98.38(3)
_cell_angle_gamma  107.98(3)
_cell_volume  562.00(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.528
_exptl_crystal_density_meas  1.530
_diffrn_ambient_temperature  298(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
  Cl1  .23507(6)  .24785(6)  .22275(4)  .05818(19) Uani d . 1 . . Cl
  O1  .26258(19)  .43129(15)  -.36847(11)  .0515(3) Uani d . 1 . . O
  O2  .26209(16)  .93644(14)  -.07226(10)  .0456(3) Uani d . 1 . . O
  N1  .12583(17)  .39366(16)  -.11877(12)  .0392(3) Uani d . 1 . . N
  N2  .24959(17)  .65566(15)  -.19346(12)  .0367(3) Uani d . 1 . . N
  C1  .25432(18)  .83670(17)  -.17756(14)  .0350(3) Uani d . 1 . . C
  C2  .24789(18)  .87237(18)  -.31399(13)  .0350(3) Uani d . 1 . . C
  C3  .2422(2) 1.02542(19)  -.35652(15)  .0413(3) Uani d . 1 . . C
  H3  .2423 1.1280  -.2965  .050 Uiso calc R 1 . . H
  C4  .2362(2) 1.0200(2)  -.49305(16)  .0479(4) Uani d . 1 . . C
  H4  .2338 1.1214  -.5247  .058 Uiso calc R 1 . . H
  C5  .2338(3)  .8662(2)  -.58266(16)  .0515(4) Uani d . 1 . . C
  H5  .2296  .8661  -.6733  .062 Uiso calc R 1 . . H
  C6  .2377(3)  .7120(2)  -.53904(16)  .0475(4) Uani d . 1 . . C
  H6  .2348  .6081  -.5990  .057 Uiso calc R 1 . . H
  C7  .2459(2)  .71894(18)  -.40381(14)  .0376(3) Uani d . 1 . . C
  C8  .2518(2)  .57856(18)  -.32855(14)  .0375(3) Uani d . 1 . . C
  C9  .24798(19)  .56417(17)  -.08728(14)  .0339(3) Uani d . 1 . . C
  C10  .36886(19)  .65214(18)  .03827(14)  .0372(3) Uani d . 1 . . C
  H10  .4504  .7721  .0555  .045 Uiso calc R 1 . . H
  C11  .3641(2)  .5556(2)  .13710(14)  .0393(3) Uani d . 1 . . C
  H11  .4417  .6094  .2232  .047 Uiso calc R 1 . . H
  C12  .2412(2)  .37717(19)  .10472(14)  .0376(3) Uani d . 1 . . C
  C13  .1248(2)  .30049(19)  -.02311(15)  .0404(3) Uani d . 1 . . C
  H13  .0431  .1802  -.0433  .048 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
  Cl1  .0696(3)  .0594(3)  .0514(3)  .0185(2)  .0145(2)  .0331(2)
  O1  .0815(8)  .0352(6)  .0449(6)  .0284(5)  .0175(5)  .0096(4)
  O2  .0660(7)  .0355(5)  .0386(5)  .0214(5)  .0147(5)  .0073(4)
  N1  .0449(6)  .0325(6)  .0373(6)  .0089(5)  .0072(5)  .0104(5)
  N2  .0481(6)  .0291(5)  .0350(6)  .0148(4)  .0105(5)  .0094(4)
  C1  .0388(6)  .0287(6)  .0389(7)  .0124(5)  .0088(5)  .0099(5)
  C2  .0361(6)  .0312(6)  .0376(7)  .0111(5)  .0070(5)  .0100(5)
  C3  .0482(7)  .0331(7)  .0444(8)  .0156(6)  .0078(6)  .0129(6)
  C4  .0566(8)  .0434(8)  .0484(8)  .0187(6)  .0075(6)  .0229(7)
  C5  .0649(10)  .0550(9)  .0374(7)  .0204(7)  .0100(7)  .0189(7)
  C6  .0634(9)  .0438(8)  .0374(7)  .0199(7)  .0128(6)  .0111(6)
  C7  .0442(7)  .0337(6)  .0370(7)  .0146(5)  .0097(5)  .0109(5)
  C8  .0465(7)  .0310(6)  .0355(7)  .0139(5)  .0092(5)  .0083(5)
  C9  .0390(6)  .0314(6)  .0356(6)  .0146(5)  .0113(5)  .0112(5)
  C10  .0405(6)  .0317(6)  .0376(7)  .0104(5)  .0079(5)  .0082(5)
  C11  .0418(7)  .0420(7)  .0340(7)  .0151(5)  .0071(5)  .0091(5)
  C12  .0416(7)  .0398(7)  .0382(7)  .0168(5)  .0144(5)  .0166(6)
  C13  .0457(7)  .0343(7)  .0408(7)  .0102(5)  .0117(5)  .0125(5)
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
  Cl1 C12 . 1.7297(15) yes
  O1 C8 . 1.2023(17) yes
  O2 C1 . 1.2038(17) yes
  N1 C9 . 1.3323(19) yes
  N1 C13 . 1.3382(18) yes
  N2 C1 . 1.4113(16) yes
  N2 C8 . 1.4192(18) yes
  N2 C9 . 1.4215(17) yes
  C1 C2 . 1.4814(19) ?
  C2 C3 . 1.3807(19) ?
  C2 C7 . 1.3865(19) ?
  C3 C4 . 1.393(2) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.386(2) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.392(2) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.376(2) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.4817(19) ?
  C9 C10 . 1.385(2) yes
  C10 C11 . 1.383(2) yes
  C10 H10 .  .9300 ?
  C11 C12 . 1.383(2) yes
  C11 H11 .  .9300 ?
  C12 C13 . 1.382(2) yes
  C13 H13 .  .9300 ?
_cod_database_code 2200156