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#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100695.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_7100695
loop_
_publ_author_name
'Philippe Leriche'
'Philippe Blanchard'
'Pierre Frere'
'Eric Levillain'
'Gilles Mabon'
'J. Roncali'
_publ_section_title
;
3,4-Vinylenedioxythiophene (VDOT):
a new building block for thiophene-based pi-conjugated systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513923f
_journal_year                    2006
_chemical_formula_moiety         'C6 H3 O2 S1'
_chemical_formula_sum            'C6 H3 O2 S'
_chemical_formula_weight         139.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0000(10)
_cell_length_b                   4.8894(6)
_cell_length_c                   15.815(3)
_cell_measurement_temperature    293(2)
_cell_volume                     539.32(14)
_exptl_crystal_density_diffrn    1.714
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
H04 H 0.792(5) 0.350(7) 0.709(2) 0.046(9) Uiso 1 d . . .
H05 H 0.197(4) 0.805(8) 0.691(2) 0.039(9) Uiso 1 d . . .
H06 H 0.041(5) 0.583(7) 0.572(2) 0.041(9) Uiso 1 d . . .
C01 C 0.5279(3) 0.0826(6) 0.53691(17) 0.0276(6) Uani 1 d . . .
C02 C 0.4233(3) 0.2738(6) 0.57548(17) 0.0277(7) Uani 1 d . . .
C03 C 0.5209(4) 0.3981(7) 0.64687(17) 0.0298(7) Uani 1 d . . .
C04 C 0.6999(4) 0.3014(7) 0.6640(2) 0.0363(7) Uani 1 d . . .
C05 C 0.2527(4) 0.6617(8) 0.6610(2) 0.0383(8) Uani 1 d . . .
C06 C 0.1626(4) 0.5465(7) 0.5948(2) 0.0386(8) Uani 1 d . . .
O01 O 0.4385(3) 0.5978(5) 0.69391(13) 0.0379(5) Uani 1 d . . .
O02 O 0.2381(3) 0.3431(5) 0.54669(14) 0.0379(6) Uani 1 d . . .
S01 S 0.75309(10) 0.05704(18) 0.59217(5) 0.0353(3) Uani 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 C02 1.363(4) . ?
C01 C01 1.446(6) 3_656 ?
C01 S01 1.740(2) . ?
C02 O02 1.379(3) . ?
C02 C03 1.407(4) . ?
C03 C04 1.346(4) . ?
C03 O01 1.383(4) . ?
C04 S01 1.711(3) . ?
C04 H04 0.95(3) . ?
C05 C06 1.302(5) . ?
C05 O01 1.395(3) . ?
C05 H05 0.95(4) . ?
C06 O02 1.385(4) . ?
C06 H06 0.91(3) . ?
