#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000017.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_8000017
_publ_section_title
;
 Tetrathiafulvalene Derivatives Recognition of Copper with High
 Selectivity
;
_chemical_formula_sum 'C10 H8 O2 S6'
loop_
_publ_author_name
 'Yanyan Fu'
 'Hongxiang Li'
 'Caiming Liu'
 'Wenping Hu'
 'Daoben Zhu'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1020
_cell_measurement_temperature  293(2)
_diffrn_ambient_temperature    293(2)
_cell_length_a       7.1910(14)
_cell_length_b       12.953(3)
_cell_length_c       15.284(3)
_cell_angle_alpha    90.00
_cell_angle_beta     99.75(3)
_cell_angle_gamma    90.00
_cell_volume          1403.07
_symmetry_space_group_name_H-M  'P 21/c'
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_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
S1 1 0.30669(6) 0.95862(3) 0.11355(2) 1 0.04513(13) Uani d .
S2 1 0.27132(6) 0.80014(3) -0.02822(2) 1 0.04313(12) Uani d .
S3 1 0.17137(6) 0.98401(3) -0.17568(2) 1 0.04433(12) Uani d .
S4 1 0.21327(6) 1.13682(3) -0.02920(2) 1 0.04554(13) Uani d .
S5 1 0.37511(7) 0.80100(3) 0.25990(3) 1 0.05304(14) Uani d .
S6 1 0.13573(8) 1.31774(3) -0.15235(3) 1 0.05687(15) Uani d .
C1 1 0.3347(2) 0.83115(11) 0.14743(9) 1 0.0364(3) Uani d .
C2 1 0.3201(2) 0.75871(11) 0.08223(9) 1 0.0382(3) Uani d .
C3 1 0.2615(2) 0.93152(11) -0.00078(9) 1 0.0377(3) Uani d .
C4 1 0.2209(2) 1.00655(11) -0.06107(9) 1 0.0379(3) Uani d .
C5 1 0.1427(2) 1.11530(12) -0.20297(9) 1 0.0391(3) Uani d .
C6 1 0.1615(2) 1.18550(11) -0.13579(9) 1 0.0376(3) Uani d .
C7 1 0.4012(3) 0.92387(15) 0.31324(11) 1 0.0586(5) Uani d .
H7A 1 0.4244 0.9144 0.3765 1 0.088 Uiso calc R
H7B 1 0.2878 0.9633 0.2963 1 0.088 Uiso calc R
H7C 1 0.5054 0.9600 0.2956 1 0.088 Uiso calc R
C8 1 0.3468(2) 0.64893(12) 0.09670(12) 1 0.0489(4) Uani d .
H8A 1 0.3662 0.6242 0.1546 1 0.059 Uiso calc R
C9 1 0.1657(3) 1.36994(13) -0.04260(12) 1 0.0583(5) Uani d .
H9A 1 0.1535 1.4437 -0.0458 1 0.087 Uiso calc R
H9B 1 0.2887 1.3521 -0.0112 1 0.087 Uiso calc R
H9C 1 0.0712 1.3420 -0.0119 1 0.087 Uiso calc R
C10 1 0.0960(3) 1.13876(15) -0.29632(10) 1 0.0532(4) Uani d .
H10A 1 0.0810 1.2075 -0.3136 1 0.064 Uiso calc R
O1 1 0.3450(2) 0.58824(9) 0.03682(9) 1 0.0637(4) Uani d .
O2 1 0.0755(2) 1.07283(12) -0.35296(8) 1 0.0756(4) Uani d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0726(3) 0.0323(2) 0.0296(2) -0.00153(14) 0.00635(17) -0.00101(18)
S2 0.0608(3) 0.0379(2) 0.03028(19) -0.00457(14) 0.00637(16) 0.00245(18)
S3 0.0607(3) 0.0412(2) 0.02999(19) -0.00426(14) 0.00450(16) 0.00004(18)
S4 0.0715(3) 0.0363(2) 0.02698(18) -0.00028(14) 0.00300(16) -0.00308(19)
S5 0.0863(3) 0.0425(2) 0.0295(2) 0.00294(15) 0.00750(18) -0.0004(2)
S6 0.0923(4) 0.0367(2) 0.0395(2) 0.00596(16) 0.0052(2) -0.0071(2)
C1 0.0437(7) 0.0354(7) 0.0309(7) 0.0015(6) 0.0086(5) -0.0024(6)
C2 0.0464(8) 0.0355(7) 0.0331(7) -0.0003(6) 0.0076(6) 0.0012(6)
C3 0.0466(8) 0.0355(7) 0.0307(7) -0.0009(6) 0.0060(5) -0.0022(6)
C4 0.0454(8) 0.0384(7) 0.0294(7) -0.0013(6) 0.0048(6) -0.0024(6)
C5 0.0454(8) 0.0419(8) 0.0296(6) 0.0013(6) 0.0051(5) -0.0041(7)
C6 0.0432(7) 0.0388(8) 0.0303(7) 0.0038(6) 0.0050(5) -0.0059(6)
C7 0.0828(13) 0.0556(10) 0.0375(8) -0.0100(8) 0.0102(8) -0.0068(10)
C8 0.0651(10) 0.0353(8) 0.0460(9) 0.0001(7) 0.0084(7) 0.0044(7)
C9 0.0805(12) 0.0417(9) 0.0516(10) -0.0075(8) 0.0082(9) -0.0048(9)
C10 0.0684(10) 0.0606(10) 0.0295(7) 0.0041(7) 0.0050(7) -0.0024(9)
O1 0.0904(9) 0.0406(7) 0.0605(8) -0.0111(6) 0.0136(7) 0.0045(6)
O2 0.1102(11) 0.0834(10) 0.0316(6) -0.0065(7) 0.0075(6) -0.0033(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.7320(15)
S1 C3 1.7579(14)
S2 C2 1.7494(15)
S2 C3 1.7569(15)
S3 C4 1.7520(14)
S3 C5 1.7548(16)
S4 C6 1.7277(14)
S4 C4 1.7598(15)
S5 C1 1.7387(14)
S5 C7 1.7835(18)
S6 C6 1.7367(16)
S6 C9 1.7875(18)
C1 C2 1.360(2)
C2 C8 1.447(2)
C3 C4 1.337(2)
C5 C6 1.361(2)
C5 C10 1.442(2)
C8 O1 1.205(2)
C10 O2 1.207(2)