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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101458
loop_
_publ_author_name
'N\"uesch, F.'
'Gr\"atzel, M.'
'Nesper, R.'
'Shklover, V.'
_publ_section_title
;
 Crystal and molecular structures of
 3-acetyl-5-[2-(3-ethyl-2-benzothiazolidene)]ethylidenerhodanine and
 its lithium and sodium salts. Layered organic--inorganic structures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              277
_journal_page_last               286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H20 N2 O4 S4'
_chemical_formula_weight         456.6
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.71(5)
_cell_angle_beta                 90.45(5)
_cell_angle_gamma                102.27(5)
_cell_formula_units_Z            2
_cell_length_a                   7.664(6)
_cell_length_b                   9.874(8)
_cell_length_c                   14.851(8)
_cell_volume                     1074.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             476
_[local]_cod_data_source_file    ab0334.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .2796(3) -.1197(2) .0120(2) .0650(10)
S(2) .1157(3) .4336(2) .0777(2) .0670(10)
S(3) .0399(4) .6948(3) .1962(2) .0900(10)
O(1) .0882(9) .2380(6) .2771(4) .072(3)
O(2) .3459(10) .6074(7) .3643(5) .085(3)
O(3) .1654(9) .6769(7) .4731(4) .089(3)
N(1) .2844(9) -.0388(7) -.1413(5) .058(3)
N(2) .0587(9) .4526(7) .2490(5) .061(3)
C(1) .2522(11) .0048(8) -.0527(6) .055(4)
C(2) .2027(11) .1309(8) -.0127(6) .058(4)
C(3) .1694(11) .1655(8) .0794(6) .059(4)
C(4) .1265(12) .2875(8) .1258(6) .059(4)
C(5) .3387(12) -.1694(9) -.1618(7) .062(4)
C(6) .3377(11) -.2284(9) -.0849(6) .061(4)
C(7) .3840(12) -.3603(9) -.0908(7) .072(4)
C(8) .4270(13) -.4263(10) -.1754(9) .085(5)
C(9) .4283(13) -.3670(10) -.2512(8) .082(5)
C(10) .3817(12) -.2371(9) -.2467(7) .073(4)
C(11) .0929(12) .3144(9) .2210(7) .062(4)
C(12) .0706(12) .5303(8) .1818(7) .065(4)
C(13) .2634(13) .0424(9) -.2125(6) .073(4)
C(14) .4348(16) .1487(10) -.2189(7) .105(6)
C(15) .0306(12) .5114(9) .3438(6) .064(6)
C(16) .2006(15) .6035(9) .3928(6) .066(4)
S(4) .3645(5) .1395(5) .4898(2) .105(2)
O(4) .5434(10) .1546(7) .4502(5) .098(3)
C(17) .2872(17) .2888(12) .4870(9) .133(7)
C(18) .2165(16) .0255(11) .4004(8) .117(6)
H(3B) .2629 .7315 .4970 .08
H(2A) .1911 .1972 -.0504 .08
H(3A) .1771 .0946 .1140 .08
H(7A) .3852 -.4017 -.0377 .08
H(8A) .4560 -.5175 -.1818 .08
H(9A) .4639 -.4157 -.3084 .08
H(10A) .3787 -.1954 -.2996 .08
H(13A) .1700 .0929 -.1972 .08
H(13B) .2309 -.0214 -.2710 .08
H(14A) .4219 .2018 -.2651 .08
H(14B) .4659 .2124 -.1603 .08
H(14C) .5272 .0973 -.2347 .08
H(15A) -.0122 .4351 .3746 .08
H(15B) -.0591 .5663 .3453 .08
H(17A) .3536 .3662 .5326 .08
H(17B) .3018 .3112 .4272 .08
H(17C) .1628 .2729 .4999 .08
H(18A) .2400 -.0680 .3909 .08
H(18B) .0953 .0220 .4173 .08
H(18C) .2343 .0603 .3446 .08
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(1) 1.750(10)
S(1) C(6) 1.734(9)
S(2) C(4) 1.750(10)
S(2) C(12) 1.724(9)
S(3) C(12) 1.661(9)
O(1) C(11) 1.230(10)
O(2) C(16) 1.190(10)
O(3) C(16) 1.330(10)
N(1) C(1) 1.340(10)
N(1) C(5) 1.410(10)
N(1) C(13) 1.480(10)
N(2) C(11) 1.420(10)
N(2) C(12) 1.370(10)
N(2) C(15) 1.450(10)
C(1) C(2) 1.400(10)
C(2) C(3) 1.380(10)
C(3) C(4) 1.370(10)
C(5) C(6) 1.380(10)
C(6) C(7) 1.410(10)
C(7) C(8) 1.37(2)
C(8) C(9) 1.37(2)
C(9) C(10) 1.39(2)
C(10) C(5) 1.380(10)
C(4) C(11) 1.420(10)
C(13) C(14) 1.510(10)
C(15) C(16) 1.510(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) S(1) C(6) 90.9(4)
C(4) S(2) C(12) 92.1(4)
C(1) N(1) C(5) 114.9(8)
C(1) N(1) C(13) 122.8(7)
C(5) N(1) C(13) 122.4(7)
C(11) N(2) C(12) 115.3(7)
C(11) N(2) C(15) 122.1(8)
C(12) N(2) C(15) 122.3(7)
S(1) C(1) C(2) 121.8(7)
N(1) C(1) C(2) 127.2(8)
C(1) C(2) C(3) 122.9(9)
C(2) C(3) C(4) 127.6(9)
C(3) C(4) S(2) 124.8(7)
C(3) C(4) C(11) 124.1(9)
S(1) C(1) N(1) 111.0(6)
N(1) C(5) C(6) 111.3(8)
C(5) C(6) S(1) 111.8(7)
C(5) C(6) C(7) 120.5(8)
C(6) C(7) C(8) 117.0(10)
C(7) C(8) C(9) 122.0(10)
C(8) C(9) C(10) 121.0(10)
C(9) C(10) C(5) 117.0(10)
C(10) C(5) C(6) 122.0(9)
S(1) C(6) C(7) 127.7(8)
C(10) C(5) N(1) 126.7(9)
S(2) C(4) C(11) 111.1(6)
C(4) C(11) N(2) 110.2(8)
N(2) C(12) S(2) 111.2(6)
O(1) C(11) N(2) 119.8(8)
O(1) C(11) C(4) 130.0(8)
S(2) C(12) S(3) 123.5(6)
N(2) C(12) S(3) 125.2(7)
N(1) C(13) C(14) 110.8(8)
N(2) C(15) C(16) 111.4(7)
O(2) C(16) O(3) 125.0(8)
O(2) C(16) C(15) 124.8(8)
O(3) C(16) C(15) 110.2(9)
_cod_database_code 2101458