#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006171.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_2006171
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 748
_journal_page_last 749
_publ_section_title
;
meso-3,3'-Bi(1,2,4-trithiacyclohex-5-enyl)
;
loop_
_publ_author_name
 'Shimizu, Toshio'
 'Iwata, Kazuko'
 'Kondo, Mitsuru'
 'Kitagawa, Susumu'
 'Kamigata, Nobumasa'
_chemical_name_common "meso-3,3'-bi(1,2,4-trithiacyclohex-5-enyl)"
_chemical_formula_moiety 'C6 H6 S6'
_chemical_formula_sum 'C6 H6 S6'
_chemical_formula_weight 270.47
_chemical_melting_point '127.5-128.5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '   -x,1/2+y,1/2-z'
 '   -x,   -y,   -z'
 '   +x,1/2-y,1/2+z'
_cell_length_a 8.111(2)
_cell_length_b 6.1460(10)
_cell_length_c 10.2420(10)
_cell_angle_alpha 90
_cell_angle_beta 103.190(10)
_cell_angle_gamma 90
_cell_volume 497.10(10)
_cell_formula_units_Z 2
_cell_measurement_temperature 293
_exptl_crystal_density_diffrn 1.807
_diffrn_ambient_temperature 293.2
_refine_ls_R_factor_obs  .0286
_refine_ls_wR_factor_obs  .0345
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
 S1  .13736(6)  -.09228(9)  .34238(5)  .04130(10)
   Uani d . . 1.00
 S2  .21887(7)  -.37128(9)  .44480(6)  .0469(2) Uani d . . 1.00
 S3  .24948(6)  .13342(8)  .60734(5)  .04090(10)
  Uani d . . 1.00
 C1  .0696(2)  .0570(3)  .4742(2)  .0305(4) Uani d . . 1.00
 C2  .3869(3)  -.2711(4)  .5672(2)  .0427(6) Uani d . . 1.00
 C3  .3933(2)  -.0785(4)  .6243(2)  .0413(5) Uani d . . 1.00
 H1  .033(3)  .198(4)  .437(2)  .049(6) Uiso calc . . 1.00
 H2  .481(3)  -.365(3)  .588(2)  .048(6) Uiso calc . . 1.00
 H3  .492(3)  -.035(4)  .682(2)  .056(7) Uiso calc . . 1.00
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  .0366(3)  .0581(3)  .0288(2)  .0060(2)  .0066(2)  .0001(2)
 S2  .0451(3)  .0390(3)  .0568(3)  .0074(2)  .0121(3)  -.0088(2)
 S3  .0343(3)  .0383(3)  .0466(3)  -.0020(2)  .0019(2)  -.0095(2)
 C1  .0299(9)  .0290(9)  .0314(9)  .0038(7)  .0045(7)  .0036(7)
 C2  .0390(10)
 .0500(10)
  .0380(10)
   .0142(10)  .0082(9)  .0054(10)
 C3  .0289(9)  .0570(10)
   .0347(10)  .0034(9)  .0000(8)  .0003(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 S1 S2 . . 2.0398(8) yes
 S1 C1 . . 1.818(2) yes
 S2 C2 . . 1.741(2) yes
 S3 C1 . . 1.817(2) yes
 S3 C3 . . 1.731(2) yes
 C1 C1 . 3_556 1.521(4) yes
 C2 C3 . . 1.316(3) yes