#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006353.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_2006353
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1064
_journal_page_last  1066
_publ_section_title
;
Diallyl Sulfide and Diallyl Disulfide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
 'Bartkowska, Beata'
 'Kr\"uger, Carl'
_chemical_name_common  Diallysulfide
_chemical_formula_sum  'C6 H10 S'
_chemical_formula_structural  'C6 H10 S'
_chemical_formula_weight  114.20
_chemical_melting_point  187
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.1118(13)
_cell_length_b  10.3425(11)
_cell_length_c  6.219(2)
_cell_angle_alpha  90
_cell_angle_beta  103.75(2)
_cell_angle_gamma  90
_cell_volume  694.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  143
_exptl_crystal_density_diffrn  1.093
_diffrn_ambient_temperature  298
_refine_ls_R_factor_obs   .0395
_refine_ls_wR_factor_obs   .0998
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
 C1  .06100(12)  .28454(12)  .0779(2)  .0319(3) Uani d . 1 . C
 C2  .17179(11)  .21366(13)  .2058(2)  .0340(3) Uani d . 1 . C
 C3  .1777(2)  .0882(2)  .2376(3)  .0466(4) Uani d . 1 . C
 H1A  -.0088(18)  .2247(16)  .004(3) .042(4) Uiso d . 1 . H
 H1B  .0813(15)  .3368(16)  -.037(3) .040(4) Uiso d . 1 . H
 H2  .245(2) .2668(16)  .274(3) .052(5) Uiso d . 1 . H
 H3A  .1046(18)  .0344(19)  .173(3) .057(5) Uiso d . 1 . H
 H3B  .253(2) .046(2) .320(3) .064(6) Uiso d . 1 . H
 S1 0  .39658(4)  .2500  .0366(2) Uani d S 1 . S
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
 C1  .0279(6)  .0368(6)  .0324(6)  .0028(5)  .0101(4)  .0038(5)
 C2  .0258(6)  .0436(7)  .0347(6)  .0050(5)  .0115(5)  -.0001(5)
 C3  .0478(9)  .0464(8)  .0497(8)  .0165(7)  .0194(7)  .0058(6)
 S1  .0314(3)  .0266(3)  .0562(4)  .000  .0191(2)  .000
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
 C1 C2 . 1.490(2) y
 C1 S1 . 1.8144(13) y
 C2 C3 . 1.312(2) y
 S1 C1 2 1.8143(13) n
_cod_database_code 2006353