#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200688.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_2200688
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1045
_journal_page_last  o1046
_publ_section_title
;
r-1,c-2,c-3,t-4,5-Pentachloro-6-phenyltetralin
;
loop_
_publ_author_name
  'Bruno, Giuseppe'
  'Panzalorto, Manuela'
  "Nicol\'o, Francesco"
  'Giannetto, Michele'
_chemical_formula_moiety  'C16 H11 Cl5'
_chemical_formula_sum  'C16 H11 Cl5'
_chemical_formula_iupac  'C16 H11 Cl5'
_chemical_formula_weight  380.50
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y-1/2, -z-1/2'
_cell_length_a  13.321(3)
_cell_length_b  9.101(2)
_cell_length_c  14.279(3)
_cell_angle_alpha  90.00
_cell_angle_beta  112.77(3)
_cell_angle_gamma  90.00
_cell_volume  1596.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.583
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1  .57593(10)  .33146(13)  .59486(7)  .0686(4) Uani d . 1 . Cl
  Cl2  .56503(10)  .66582(13)  .68167(8)  .0703(4) Uani d . 1 . Cl
  Cl3  .58413(9)  .48844(13)  .93911(8)  .0671(4) Uani d . 1 . Cl
  Cl4  .86867(10)  .56966(15)  .87736(10)  .0777(4) Uani d . 1 . Cl
  Cl5  .86394(11)  .25868(14) 1.09706(7)  .0780(4) Uani d . 1 . Cl
  C6  .7897(3)  .0557(4)  .9475(3)  .0476(9) Uani d . 1 . C
  C7  .7379(3)  .0184(4)  .8461(3)  .0517(9) Uani d . 1 . C
  H7  .7324(3)  -.0804(4)  .8280(3)  .062 Uiso calc R 1 . H
  C8  .6939(3)  .1226(4)  .7705(3)  .0518(10) Uani d . 1 . C
  H8  .6591(3)  .0935(4)  .7031(3)  .062 Uiso calc R 1 . H
  C9  .7018(3)  .2693(4)  .7954(3)  .0523(10) Uani d . 1 . C
  C1  .6507(5)  .3928(5)  .7197(3)  .080(2) Uani d . 1 . C
  H1  .7130(5)  .4448(5)  .7151(3)  .097 Uiso calc R 1 1 H
  C2  .5970(4)  .5012(6)  .7558(4)  .047(2) Uani d P  .725(8) 1 C
  H2  .5276(4)  .4583(6)  .7507(4)  .057 Uiso calc PR  .725(8) 1 H
  C3  .6586(4)  .5459(6)  .8684(4)  .046(2) Uani d P  .725(8) 1 C
  H3  .6661(4)  .6531(6)  .8727(4)  .055 Uiso calc PR  .725(8) 1 H
  C4  .7695(6)  .4772(9)  .9189(6)  .047(2) Uani d P  .725(8) 1 C
  H4  .7933(6)  .4910(9)  .9924(6)  .056 Uiso calc PR  .725(8) 1 H
  C2'  .6734(10)  .5267(14)  .7414(9)  .041(4) Uani d P  .275(8) 2 C
  H2'  .7245(10)  .5472(14)  .7088(9)  .049 Uiso calc PR  .275(8) 2 H
  C3'  .7417(12)  .5640(15)  .8533(11)  .048(4) Uani d P  .275(8) 2 C
  H3'  .7196(12)  .6617(15)  .8670(11)  .058 Uiso calc PR  .275(8) 2 H
  C4'  .7276(15)  .458(2)  .9292(16)  .037(4) Uani d P  .275(8) 2 C
  H4'  .7840(15)  .481(2)  .9959(16)  .044 Uiso calc PR  .275(8) 2 H
  C10  .7561(4)  .3119(4)  .8967(3)  .0586(11) Uani d . 1 . C
  C5  .7993(3)  .2046(5)  .9707(3)  .0511(10) Uani d . 1 . C
  C11  .8309(3)  -.0621(4) 1.0268(3)  .0496(9) Uani d . 1 . C
  C12  .9419(4)  -.0793(6) 1.0834(3)  .0706(13) Uani d . 1 . C
  H12  .9913(4)  -.0126(6) 1.0761(3)  .085 Uiso calc R 1 . H
  C13  .9789(4)  -.1964(6) 1.1508(4)  .0797(15) Uani d . 1 . C
  H13 1.0532(4)  -.2111(6) 1.1855(4)  .096 Uiso calc R 1 . H
  C14  .9062(5)  -.2898(5) 1.1661(3)  .0700(13) Uani d . 1 . C
  H14  .9310(5)  -.3681(5) 1.2110(3)  .084 Uiso calc R 1 . H
  C15  .7977(4)  -.2678(5) 1.1153(3)  .0687(12) Uani d . 1 . C
  H15  .7485(4)  -.3296(5) 1.1277(3)  .082 Uiso calc R 1 . H
  C16  .7589(4)  -.1545(4) 1.0454(3)  .0563(10) Uani d . 1 . C
  H16  .6843(4)  -.1411(4) 1.0111(3)  .068 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  .0868(8)  .0644(7)  .0342(5)  .0054(6)  .0010(5)  -.0025(4)
  Cl2  .0922(8)  .0576(7)  .0586(6)  .0254(6)  .0263(6)  .0160(5)
  Cl3  .0746(7)  .0740(8)  .0604(6)  .0085(6)  .0346(5)  .0007(5)
  Cl4  .0661(7)  .0830(9)  .0799(8)  -.0220(6)  .0239(6)  .0010(6)
  Cl5  .1006(9)  .0724(8)  .0351(5)  .0122(6)  -.0020(5)  -.0052(5)
  C6  .045(2)  .050(2)  .042(2)  .007(2)  .012(2)  .005(2)
  C7  .057(2)  .041(2)  .048(2)  .003(2)  .011(2)  -.004(2)
  C8  .058(2)  .049(2)  .037(2)  .002(2)  .005(2)  -.007(2)
  C9  .062(2)  .047(2)  .036(2)  .010(2)  .006(2)  -.003(2)
  C1  .117(4)  .054(3)  .037(2)  .021(3)  -.008(2)  -.003(2)
  C2  .049(3)  .051(3)  .040(3)  .008(2)  .015(2)  .005(2)
  C3  .056(3)  .037(3)  .046(3)  .001(2)  .021(2)  .001(2)
  C4  .052(5)  .046(4)  .041(3)  -.007(4)  .017(3)  -.007(3)
  C2'  .036(7)  .041(8)  .047(7)  .012(6)  .017(6)  .009(6)
  C3'  .060(9)  .028(7)  .052(8)  -.005(6)  .017(7)  .003(6)
  C4'  .040(11)  .028(8)  .047(9)  -.008(8)  .023(8)  .000(6)
  C10  .075(3)  .044(2)  .039(2)  .010(2)  .004(2)  -.006(2)
  C5  .053(2)  .056(2)  .033(2)  .010(2)  .004(2)  -.002(2)
  C11  .053(2)  .050(2)  .043(2)  .012(2)  .015(2)  .003(2)
  C12  .060(3)  .094(4)  .055(2)  .014(2)  .020(2)  .020(2)
  C13  .076(3)  .104(4)  .057(3)  .031(3)  .023(2)  .027(3)
  C14  .105(4)  .056(3)  .044(2)  .020(3)  .023(2)  .010(2)
  C15  .101(4)  .053(3)  .052(2)  -.012(3)  .029(2)  -.001(2)
  C16  .064(2)  .052(2)  .051(2)  .001(2)  .021(2)  -.002(2)
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 C1 . 1.763(4) ?
  Cl2 C2 . 1.789(5) ?
  Cl2 C2' . 1.860(12) ?
  Cl3 C3 . 1.748(5) ?
  Cl3 C4' . 1.990(17) ?
  Cl4 C3' . 1.591(15) ?
  Cl4 C4 . 1.847(8) ?
  Cl5 C5 . 1.743(4) ?
  C6 C7 . 1.384(5) ?
  C6 C5 . 1.389(6) ?
  C6 C11 . 1.501(5) ?
  C7 C8 . 1.385(5) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.375(5) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.397(5) ?
  C9 C1 . 1.525(6) ?
  C1 C2' . 1.265(14) ?
  C1 C2 . 1.428(7) ?
  C1 H1 .  .9800 ?
  C2 C3 . 1.549(7) ?
  C2 H2 .  .9800 ?
  C3 C4 . 1.506(10) ?
  C3 H3 .  .9800 ?
  C4 C10 . 1.534(9) ?
  C4 H4 .  .9800 ?
  C2' C3' . 1.541(18) ?
  C2' H2' .  .9800 ?
  C3' C4' . 1.51(2) ?
  C3' H3' .  .9800 ?
  C4' C10 . 1.506(19) ?
  C4' H4' .  .9800 ?
  C10 C5 . 1.389(5) ?
  C11 C16 . 1.377(6) ?
  C11 C12 . 1.393(6) ?
  C12 C13 . 1.392(7) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.368(7) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.358(7) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.388(6) ?
  C15 H15 .  .9300 ?
  C16 H16 .  .9300 ?