#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011703.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_2011703
loop_
_publ_author_name
'Blake, Alexander J.'
'Lippolis, Vito'
'Parsons, Simon'
'Schr\"oder, Martin'
_publ_section_title
;
Catena-poly{trans-dichlorocopper(II)-(\m-1,4,7,10,13,16-hexathiocyclooctadecane-
\k-S^1^:\k-S^10^)copper(II)}
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              36
_journal_page_last               37
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl2 (C12 H24 S6 )]'
_chemical_formula_moiety         'C12 H24 Cl2 Cu S6'
_chemical_formula_sum            'C12 H24 Cl2 Cu S6'
_chemical_formula_weight         495.18
_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                 101.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9499(9)
_cell_length_b                   14.500(2)
_cell_length_c                   7.7348(11)
_cell_measurement_temperature    220(2)
_cell_volume                     983.2(2)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.672
_refine_ls_R_factor_obs          .0397
_refine_ls_wR_factor_obs         .0981
_[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.

'_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 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011703
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
Cu .0450(6) .0270(5) .0272(6) -.0012(5) .0053(5) -.0011(4)
Cl .0486(7) .0349(7) .0309(6) -.0020(6) .0058(6) -.0044(5)
S2 .0404(7) .0286(6) .0330(7) .0024(6) .0111(6) -.0005(5)
S3 .0378(7) .0391(7) .0407(7) .0077(6) .0128(6) .0005(6)
C2 .039(3) .043(3) .042(3) .001(3) .017(2) .007(3)
C3 .042(3) .031(3) .052(3) -.004(3) .008(3) .004(3)
C4 .037(3) .038(3) .031(3) .007(2) .010(2) .008(2)
C5 .044(3) .039(3) .032(3) .001(3) .013(2) .003(2)
C6 .041(3) .037(3) .037(3) -.004(2) .015(2) -.005(2)
C1 .047(3) .040(3) .037(3) .003(3) .015(3) -.003(3)
S1 .0408(7) .0404(8) .0327(7) .0064(6) .0084(6) -.0023(6)
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
Cu .5000 .5000 .5000 .0333(3) Uani d S 1 . Cu
Cl .6030(2) .56793(8) .7627(2) .0384(3) Uani d . 1 . Cl
S2 .53208(15) .34677(8) .6082(2) .0335(3) Uani d . 1 . S
S3 .95022(15) .33319(9) 1.0175(2) .0385(4) Uani d . 1 . S
C2 .2791(6) .3958(4) .7500(7) .0399(13) Uani d . 1 . C
H2A .3565(6) .4205(4) .8469(7) .048 Uiso calc R 1 . H
H2B .1946(6) .3714(4) .7994(7) .048 Uiso calc R 1 . H
C3 .3473(6) .3200(4) .6553(8) .0419(13) Uani d . 1 . C
H3A .2767(6) .3065(4) .5439(8) .050 Uiso calc R 1 . H
H3B .3563(6) .2641(4) .7277(8) .050 Uiso calc R 1 . H
C4 .6494(6) .3411(4) .8270(6) .0350(12) Uani d . 1 . C
H4A .6182(6) .3890(4) .9017(6) .042 Uiso calc R 1 . H
H4B .6369(6) .2809(4) .8800(6) .042 Uiso calc R 1 . H
C5 .8149(6) .3551(4) .8151(7) .0375(12) Uani d . 1 . C
H5A .8279(6) .4187(4) .7783(7) .045 Uiso calc R 1 . H
H5B .8384(6) .3143(4) .7231(7) .045 Uiso calc R 1 . H
C6 .9224(6) .4319(4) 1.1522(7) .0376(12) Uani d . 1 . C
H6A 1.0203(6) .4478(4) 1.2285(7) .045 Uiso calc R 1 . H
H6B .8900(6) .4847(4) 1.0746(7) .045 Uiso calc R 1 . H
C1 .1938(6) .5837(4) .7339(7) .0404(13) Uani d . 1 . C
H1A .2934(6) .5956(4) .8102(7) .049 Uiso calc R 1 . H
H1B .1649(6) .6386(4) .6609(7) .049 Uiso calc R 1 . H
S1 .2105(2) .48637(9) .5913(2) .0378(4) Uani d . 1 . S
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
Cu Cl . 2.2786(12) yes
Cu S2 . 2.3710(13) yes
Cu S1 . 2.8261(14) yes
S2 C4 . 1.805(5) ?
S2 C3 . 1.806(6) ?
S3 C5 . 1.804(5) ?
S3 C6 . 1.816(5) ?
C2 C3 . 1.516(7) ?
C2 S1 . 1.817(5) ?
C4 C5 . 1.516(7) ?
C6 C1 3_667 1.509(7) ?
C1 C6 3_667 1.509(7) ?
C1 S1 . 1.816(5) ?