#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006263.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_2006263
loop_
_publ_author_name
'Blake, Alexander J.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Schr\"oder, Martin'
_publ_section_title
;
 1,4,8,11-Tetrakis(diiodo)-1,4,8,11-tetrathiacyclotetradecane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              886
_journal_page_last               888
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C10 H20 S4 , 4I2'
_chemical_formula_moiety         'C10 H20 I8 S4'
_chemical_formula_sum            'C10 H20 I8 S4'
_chemical_formula_weight         1283.70
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.196(16)
_cell_angle_beta                 77.525(14)
_cell_angle_gamma                82.951(11)
_cell_formula_units_Z            1
_cell_length_a                   8.3549(11)
_cell_length_b                   9.1092(14)
_cell_length_c                   10.290(2)
_cell_measurement_temperature    150.0(2)
_cell_volume                     688.04(19)
_diffrn_ambient_temperature      150.0(2)
_exptl_crystal_density_diffrn    3.098
_refine_ls_R_factor_obs          .0312
_refine_ls_wR_factor_obs         .0631
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 .0266(10) .0252(9) .0231(10) -.0005(8) -.0102(8) -.0057(8)
C2 .023(4) .033(4) .024(4) -.001(3) -.005(3) -.006(4)
C3 .034(4) .020(4) .033(5) -.001(3) -.013(4) -.007(3)
S4 .0230(9) .0220(9) .0239(10) -.0011(7) -.0085(8) -.0072(8)
C5 .021(4) .030(4) .034(5) .004(3) -.007(3) -.018(4)
C6 .024(4) .028(4) .033(5) .001(3) -.009(3) -.015(4)
C7 .040(5) .021(4) .031(5) -.006(3) -.025(4) .002(3)
I1 .0221(3) .0252(3) .0184(3) -.00373(18) -.00500(19) -.0069(2)
I2 .0403(3) .0355(3) .0565(4) .0137(2) -.0240(3) -.0301(3)
I3 .0242(3) .0217(3) .0239(3) -.00110(19) -.0031(2) -.0074(2)
I4 .0783(5) .0357(3) .0203(3) -.0117(3) .0048(3) -.0098(3)
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
S1 .7321(2) .3087(2) 1.2082(2) .0257(4) Uani d . 1 . S
C2 .5606(9) .1768(10) 1.3154(9) .0284(17) Uani d . 1 . C
H2A .5777 .0775 1.2971 .034 Uiso calc R 1 . H
H2B .5611 .1425 1.4208 .034 Uiso calc R 1 . H
C3 .3949(10) .2512(9) 1.2845(9) .0293(18) Uani d . 1 . C
H3A .3091 .1776 1.3583 .035 Uiso calc R 1 . H
H3B .3838 .2626 1.1866 .035 Uiso calc R 1 . H
S4 .3629(2) .4509(2) 1.2889(2) .0231(4) Uani d . 1 . S
C5 .1575(9) .5009(10) 1.2460(9) .0265(17) Uani d . 1 . C
H5A .0858 .4087 1.3127 .032 Uiso calc R 1 . H
H5B .1130 .5976 1.2640 .032 Uiso calc R 1 . H
C6 .1531(9) .5368(9) 1.0866(9) .0269(17) Uani d . 1 . C
H6A .0402 .5722 1.0679 .032 Uiso calc R 1 . H
H6B .1812 .4351 1.0728 .032 Uiso calc R 1 . H
C7 .2721(10) .6693(9) .9745(9) .0320(19) Uani d . 1 . C
H7A .3846 .6384 .9956 .038 Uiso calc R 1 . H
H7B .2394 .7742 .9813 .038 Uiso calc R 1 . H
I1 .98559(6) .07256(6) 1.28410(5) .02222(14) Uani d . 1 . I
I2 1.24305(7) -.15841(7) 1.34775(7) .03909(18) Uani d . 1 . I
I3 .30819(6) .32833(6) 1.60394(6) .02425(14) Uani d . 1 . I
I4 .26844(9) .17163(7) 1.90570(6) .0469(2) Uani d . 1 . I
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
S1 I1 . 2.803(2) yes
I1 I2 . 2.7894(8) yes
S4 I3 . 2.880(2) yes
I3 I4 . 2.7571(10) yes
S1 C2 . 1.816(8) ?
C2 C3 . 1.500(11) ?
C3 S4 . 1.825(8) ?
S4 C5 . 1.819(7) ?
C5 C6 . 1.534(11) ?
C6 C7 . 1.538(11) ?
C7 S1 2_667 1.809(8) ?