#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020195.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_4020195
loop_
_publ_author_name
'Perumal Rajakumar'
'Manickam Dhanasekaran'
'Subramaniyan Selvam'
'Paduthapillai Gopal Aravindan'
'Devadasan Velmurugan'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3267
_journal_page_last               3270
_journal_paper_doi               10.1021/jo047922v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H20 S4'
_chemical_formula_sum            'C18 H20 S4'
_chemical_formula_weight         364.58
_chemical_name_common            thiacyclophanes
_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                90.00
_cell_angle_beta                 108.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6920(10)
_cell_length_b                   5.268(3)
_cell_length_c                   15.011(4)
_cell_measurement_temperature    293(2)
_cell_volume                     876.5(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.381
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020195
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_assembly
_atom_site_disorder_group
C1 C 1.19120(19) 0.0012(6) 0.01698(17) 0.0476(6) Uani 1 d . . .
H1 H 1.1257 -0.1074 0.0075 0.057 Uiso 1 calc R . .
C2 C 1.21742(18) 0.1738(5) 0.09027(16) 0.0443(6) Uani 1 d . . .
C3 C 1.3153(2) 0.3358(7) 0.10317(18) 0.0542(7) Uani 1 d . . .
H3 H 1.3340 0.4538 0.1518 0.065 Uiso 1 calc R . .
C4 C 1.3849(2) 0.3226(7) 0.04430(19) 0.0593(8) Uani 1 d . . .
H4 H 1.4506 0.4307 0.0539 0.071 Uiso 1 calc R . .
C5 C 1.3576(2) 0.1498(7) -0.02873(18) 0.0545(7) Uani 1 d . . .
H5 H 1.4045 0.1438 -0.0684 0.065 Uiso 1 calc R . .
C6 C 1.26135(19) -0.0134(6) -0.04325(16) 0.0485(6) Uani 1 d . . .
C7 C 1.1461(2) 0.1800(6) 0.15789(18) 0.0514(6) Uani 1 d . . .
H7A H 1.2013 0.1806 0.2217 0.062 Uiso 1 calc R . .
H7B H 1.0970 0.0280 0.1497 0.062 Uiso 1 calc R . .
C8 C 0.9856(2) 0.4032(6) 0.23376(19) 0.0534(6) Uani 1 d . . .
H8A H 1.0511 0.3904 0.2926 0.064 Uiso 1 calc R . .
H8B H 0.9384 0.5516 0.2379 0.064 Uiso 1 calc R . .
C9 C 0.7645(2) 0.2088(7) 0.1193(2) 0.0645(8) Uani 1 d . . .
H9A H 0.6931 0.2314 0.1381 0.077 Uiso 1 calc R . .
H9B H 0.7814 0.3694 0.0945 0.077 Uiso 1 calc R . .
S1 S 1.04998(6) 0.45531(15) 0.14031(5) 0.0558(3) Uani 1 d . . .
S2 S 0.89114(5) 0.12713(16) 0.22251(4) 0.0512(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
C1 C2 1.384(4) . ?
C1 C6 1.403(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.505(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.377(4) . ?
C6 C9 1.495(4) 3_755 ?
C7 S1 1.802(3) . ?
C8 S2 1.801(3) . ?
C8 S1 1.812(3) . ?
C9 C6 1.495(4) 3_755 ?
C9 S2 1.821(3) . ?
