#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/02/7100260.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_7100260
loop_
_publ_author_name
'Wei Xu.'
'Haiyan Lu.'
'Daoben Zhu.'
_publ_section_title
;
Highly effective phosphate electrochemical sensor
based on tetrathiafulvalene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509133k
_journal_year                    2005
_chemical_formula_sum            'C14 H12 N2 O S6'
_chemical_formula_weight         416.62
_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                 90.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.683(2)
_cell_length_b                   16.387(3)
_cell_length_c                   10.065(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1761.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.571
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100260
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73716(5) 0.14095(4) 0.23987(5) 0.04505(16) Uani 1 1 d . . .
S2 S 0.64899(5) 0.19929(4) 0.49991(5) 0.04556(16) Uani 1 1 d . . .
S3 S 0.40081(5) 0.09646(4) 0.47080(5) 0.04384(16) Uani 1 1 d . . .
S4 S 0.47590(6) 0.03177(4) 0.21094(6) 0.04778(16) Uani 1 1 d . . .
S5 S 0.24802(7) -0.07641(4) 0.18757(8) 0.0671(2) Uani 1 1 d . . .
S6 S 0.15901(6) 0.00201(5) 0.46962(7) 0.0630(2) Uani 1 1 d . . .
O1 O 0.98555(13) 0.18937(11) 0.16808(14) 0.0500(4) Uani 1 1 d . . .
N1 N 1.22546(18) 0.32343(13) 0.41006(18) 0.0503(5) Uani 1 1 d . . .
N2 N 1.05257(15) 0.24788(12) 0.36184(17) 0.0439(4) Uani 1 1 d . . .
H2B H 1.0287 0.2615 0.4399 0.053 Uiso 1 1 calc R . .
C1 C 1.3458(2) 0.34353(18) 0.3908(2) 0.0563(6) Uani 1 1 d . . .
H1A H 1.3820 0.3829 0.4459 0.068 Uiso 1 1 calc R . .
C2 C 1.4184(2) 0.30917(16) 0.2941(2) 0.0530(6) Uani 1 1 d . . .
H2A H 1.5013 0.3250 0.2838 0.064 Uiso 1 1 calc R . .
C3 C 1.3654(2) 0.25130(16) 0.2137(2) 0.0471(5) Uani 1 1 d . . .
H3A H 1.4125 0.2272 0.1475 0.056 Uiso 1 1 calc R . .
C4 C 1.24227(19) 0.22832(14) 0.2301(2) 0.0418(5) Uani 1 1 d . . .
H4A H 1.2046 0.1890 0.1761 0.050 Uiso 1 1 calc R . .
C5 C 1.17710(18) 0.26660(13) 0.33083(19) 0.0391(5) Uani 1 1 d . . .
C6 C 0.96602(18) 0.21085(13) 0.28264(19) 0.0382(4) Uani 1 1 d . . .
C7 C 0.84266(18) 0.19620(13) 0.34097(19) 0.0360(4) Uani 1 1 d . . .
C8 C 0.79970(18) 0.22218(13) 0.4580(2) 0.0393(5) Uani 1 1 d . . .
H8A H 0.8509 0.2522 0.5155 0.047 Uiso 1 1 calc R . .
C9 C 0.61977(18) 0.13781(13) 0.35934(19) 0.0377(4) Uani 1 1 d . . .
C10 C 0.51412(18) 0.09390(13) 0.34722(19) 0.0375(4) Uani 1 1 d . . .
C11 C 0.2987(2) 0.02776(13) 0.3933(2) 0.0426(5) Uani 1 1 d . . .
C12 C 0.3335(2) -0.00294(14) 0.2755(2) 0.0449(5) Uani 1 1 d . . .
C13 C 0.1571(3) 0.0665(2) 0.6116(3) 0.0798(10) Uani 1 1 d . . .
H13A H 0.0824 0.0565 0.6607 0.120 Uiso 1 1 calc R . .
H13B H 0.1587 0.1225 0.5837 0.120 Uiso 1 1 calc R . .
H13C H 0.2291 0.0553 0.6670 0.120 Uiso 1 1 calc R . .
C14 C 0.1527(3) -0.0175(2) 0.0792(3) 0.1014(13) Uani 1 1 d . . .
H14A H 0.1012 -0.0530 0.0258 0.152 Uiso 1 1 calc R . .
H14B H 0.2047 0.0147 0.0227 0.152 Uiso 1 1 calc R . .
H14C H 0.1004 0.0179 0.1303 0.152 Uiso 1 1 calc R . .
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
S1 C9 1.753(2) . ?
S1 C7 1.757(2) . ?
S2 C8 1.713(2) . ?
S2 C9 1.760(2) . ?
S3 C11 1.743(2) . ?
S3 C10 1.751(2) . ?
S4 C10 1.751(2) . ?
S4 C12 1.759(2) . ?
S5 C12 1.743(2) . ?
S5 C14 1.767(3) . ?
S6 C11 1.742(2) . ?
S6 C13 1.778(3) . ?
O1 C6 1.227(2) . ?
N1 C5 1.325(3) . ?
N1 C1 1.344(3) . ?
N2 C6 1.354(3) . ?
N2 C5 1.406(2) . ?
C1 C2 1.376(3) . ?
C2 C3 1.363(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.389(3) . ?
C6 C7 1.472(3) . ?
C7 C8 1.340(3) . ?
C9 C10 1.342(3) . ?
C11 C12 1.346(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150295
