#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006987.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_2006987
loop_
_publ_author_name
'Chang, Ning-Leh'
'Thomas, Stewart N.'
'Lynch, Vincent M.'
'Simonsen, Stanley H.'
_publ_section_title
;
2,7-Dichlorothianthrene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              266
_journal_page_last               267
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C12 H6 Cl2 S2'
_chemical_formula_weight         285.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.311(4)
_cell_length_b                   3.9080(8)
_cell_length_c                   27.581(6)
_cell_measurement_temperature    163(2)
_cell_volume                     2277.4(8)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.664
_refine_ls_R_factor_obs          .032
_refine_ls_wR_factor_obs         .081
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
_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               2006987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
S10 .0225(2) .0255(3) .0236(2) .0027(2) .0047(2) .0051(2)
S5 .0221(2) .0347(3) .0195(2) -.0062(2) .0028(2) -.0077(2)
Cl1 .0331(2) .0460(3) .0347(3) .0104(2) .0160(2) .0027(2)
Cl2 .0257(2) .0431(3) .0274(2) -.0078(2) .0090(2) -.0020(2)
C1 .0223(8) .0268(10) .0199(8) -.0017(7) .0047(6) .0032(8)
C2 .0232(8) .0260(10) .0283(9) -.0004(8) .0101(7) .0019(8)
C3 .0200(8) .0315(11) .0321(10) .0006(8) .0026(7) .0072(9)
C4A .0206(7) .0236(10) .0199(8) -.0058(7) .0035(6) -.0013(7)
C4 .0215(8) .0347(11) .0215(9) -.0034(8) .0005(7) .0046(8)
C5A .0186(7) .0221(9) .0199(8) -.0001(7) .0031(6) -.0048(7)
C6 .0240(8) .0265(10) .0192(8) -.0006(7) .0046(6) -.0040(8)
C7 .0225(8) .0231(9) .0245(9) -.0012(7) .0090(7) -.0049(7)
C8 .0184(8) .0286(11) .0277(9) -.0001(7) .0016(7) -.0039(8)
C9A .0213(8) .0197(9) .0217(8) .0032(7) .0046(6) -.0007(7)
C9 .0223(8) .0282(10) .0213(8) .0041(8) .0011(6) -.0004(8)
C10A .0193(8) .0203(9) .0231(8) -.0025(7) .0023(6) .0013(7)
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
S10 .22789(2) .78977(13) .07395(2) .02375(13) Uani d . 1 . S
S5 .27450(2) .66117(14) .18853(2) .02542(13) Uani d . 1 . S
Cl1 .44259(2) .1819(2) .03081(2) .0369(2) Uani d . 1 . Cl
Cl2 .04191(2) .17566(14) .20965(2) .03156(14) Uani d . 1 . Cl
C1 .33728(8) .4683(5) .05862(6) .0229(4) Uani d . 1 . C
C2 .39528(8) .3165(5) .07414(7) .0252(4) Uani d . 1 . C
C3 .41597(8) .2636(5) .12307(7) .0279(4) Uani d . 1 . C
C4A .31988(8) .5211(5) .14316(6) .0213(4) Uani d . 1 . C
C4 .37777(8) .3610(5) .15754(7) .0261(4) Uani d . 1 . C
C5A .19753(7) .5451(5) .16200(6) .0201(4) Uani d . 1 . C
C6 .15621(8) .4062(5) .19186(6) .0231(4) Uani d . 1 . C
C7 .09430(8) .3383(5) .17192(7) .0229(4) Uani d . 1 . C
C8 .07319(8) .3949(5) .12286(7) .0250(4) Uani d . 1 . C
C9A .17725(8) .6045(5) .11247(6) .0207(4) Uani d . 1 . C
C9 .11526(8) .5240(5) .09314(7) .0241(4) Uani d . 1 . C
C10A .29989(7) .5759(5) .09357(6) .0209(4) Uani d . 1 . C
H1 .3242(9) .492(6) .0259(8) .035(6) Uiso d . 1 . H
H3 .4556(11) .158(7) .1326(8) .046(7) Uiso d . 1 . H
H4 .3900(10) .319(6) .1900(8) .030(6) Uiso d . 1 . H
H6 .1707(9) .353(6) .2233(8) .027(5) Uiso d . 1 . H
H8 .0285(9) .353(6) .1111(7) .027(5) Uiso d . 1 . H
H9 .1012(9) .565(6) .0593(7) .028(5) Uiso d . 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
S10 C9A . 1.765(2) ?
S10 C10A . 1.769(2) ?
S5 C4A . 1.765(2) ?
S5 C5A . 1.766(2) ?
Cl1 C2 . 1.742(2) ?
Cl2 C7 . 1.743(2) ?
C1 C2 . 1.387(2) ?
C1 C10A . 1.393(2) ?
C1 H1 . .91(2) ?
C2 C3 . 1.380(3) ?
C3 C4 . 1.383(3) ?
C3 H3 . .95(2) ?
C4A C4 . 1.394(2) ?
C4A C10A . 1.395(2) ?
C4 H4 . .91(2) ?
C5A C6 . 1.392(2) ?
C5A C9A . 1.397(2) ?
C6 C7 . 1.387(2) ?
C6 H6 . .91(2) ?
C7 C8 . 1.387(2) ?
C8 C9 . 1.387(3) ?
C8 H8 . .98(2) ?
C9A C9 . 1.395(2) ?
C9 H9 . .96(2) ?