#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
loop_
_publ_author_name
'Bruno, Giuseppe'
'Panzalorto, Manuela'
'Nicol\'o, Francesco'
'Giannetto, Michele'
_publ_section_title
;
r-1,c-2,c-3,t-4,5-Pentachloro-6-phenyltetralin
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1045
_journal_page_last               o1046
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H11 Cl5'
_chemical_formula_moiety         'C16 H11 Cl5'
_chemical_formula_sum            'C16 H11 Cl5'
_chemical_formula_weight         380.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.321(3)
_cell_length_b                   9.101(2)
_cell_length_c                   14.279(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1596.2(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.583
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200688
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'
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_
_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_
_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 ?