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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101460.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_2101460
loop_
_publ_author_name
'Nüesch, F.'
'Grätzel, 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_paper_doi               10.1107/S0108768195008263
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H29 N2 Na O11 S3'
_chemical_formula_weight         544.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.45(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   46.209(12)
_cell_length_b                   7.005(7)
_cell_length_c                   16.583(8)
_cell_volume                     5061(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.365
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2288
_cod_data_source_file            ab0334.cif
_cod_data_source_block           ab0334c
_cod_original_formula_sum        'C16 H29 N2 Na1 O11 S3'
_cod_database_code               2101460
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .36290(10) -.4728(2) .24990(10) .0500(10)
S(2) .30760(10) .1210(2) .00550(10) .0490(10)
S(3) .30400(10) .4821(2) -.08980(10) .0660(10)
O(1) .39170(10) .1860(4) .1411(2) .0560(10)
O(2) .39910(10) .2708(5) -.0353(2) .0530(10)
O(3) .41740(10) .5677(4) -.0085(2) .0510(10)
N(1) .30640(10) -.5467(5) .1692(2) .0400(10)
N(2) .35380(10) .3398(5) .0332(2) .0420(10)
C(1) .32810(10) -.4127(6) .1729(3) .040(2)
C(2) .32320(10) -.2505(6) .1234(3) .043(2)
C(3) .34560(10) -.1145(6) .1300(3) .044(2)
C(4) .34180(10) .0486(6) .0830(3) .041(2)
C(5) .31660(10) -.7006(6) .2252(3) .040(2)
C(6) .34780(10) -.6847(6) .2735(3) .042(2)
C(7) .36250(10) -.8256(7) .3307(3) .055(2)
C(8) .34580(10) -.9815(7) .3407(3) .057(2)
C(9) .31470(10) -.9958(7) .2939(3) .053(2)
C(10) .29990(10) -.8564(7) .2362(3) .048(2)
C(11) .36500(10) .1890(6) .0913(3) .044(2)
C(12) .32360(10) .3286(6) -.0168(3) .044(2)
C(13) .27390(10) -.5228(7) .1155(3) .046(2)
C(14) .25730(10) -.3924(9) .1574(3) .075(2)
C(15) .37410(10) .4945(7) .0280(3) .047(2)
C(16) .39880(10) .4362(6) -.0082(3) .041(2)
Na -.00410(10) .2548(2) .49400(10) .0450(10)
O(4) .01780(10) -.0002(5) .4298(2) .0500(10)
O(5) .04890(10) .2569(5) .5968(2) .0540(10)
O(6) -.05610(10) .3362(5) .3967(2) .0540(10)
O(7) .01310(10) .4935(5) .4176(2) .0500(10)
O(8) .07380(10) .4159(6) .4306(3) .065(2)
O(9) .0 .3505(8) .75 .061(2)
O(10) .05450(10) .1490(6) .7634(3) .069(2)
O(11) .0 .1203(9) .25 .067(2)
O(12) .05960(10) .2477(6) .2686(3) .082(2)
H(2A) .303 -.230 .081 .080
H(3A) .366 -.138 .172 .080
H(7A) .385 -.815 .364 .080
H(8A) .356 -1.083 .381 .080
H(9A) .303 -1.107 .302 .080
H(10A) .278 -.866 .205 .080
H(13A) .2650(10) -.646(8) .102(3) .080
H(13B) .2730(10) -.478(8) .058(3) .080
H(14A) .236 -.377 .123 .080
H(14B) .259 -.445 .212 .080
H(14C) .267 -.270 .166 .080
H(15A) .3830(10) .547(8) .081(3) .080
H(15B) .3640(10) .593(8) .001(3) .080
H(41) .0340(10) .012(7) .439(3) .050
H(42) .0140(10) .024(7) .380(3) .050
H(51) .0610(10) .187(6) .569(3) .050
H(52) .0500(10) .221(7) .641(3) .050
H(61) -.0730(10) .292(6) .425(2) .050
H(62) -.0550(10) .439(7) .400(3) .050
H(71) .0080(10) .535(7) .368(3) .050
H(72) .0300(10) .474(7) .422(3) .050
H(81) .0790(10) .317(7) .460(3) .050
H(82) .0850(10) .484(7) .443(3) .050
H(91) .0120(10) .284(7) .751(3) .050
H(101) .0670(10) .198(7) .783(3) .050
H(102) .0570(10) .038(7) .767(3) .050
H(111) .0130(10) .192(7) .250(3) .050
H(121) .0630(10) .315(7) .311(3) .050
H(122) .0620(10) .287(6) .219(3) .050
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) 91.6(2)
C(4) S(2) C(12) 93.1(2)
C(1) N(1) C(5) 115.0(3)
C(1) N(1) C(13) 122.3(3)
C(5) N(1) C(13) 122.5(4)
C(11) N(2) C(12) 116.1(4)
C(11) N(2) C(15) 120.2(3)
C(12) N(2) C(15) 123.7(3)
S(1) C(1) C(2) 124.4(3)
N(1) C(1) C(2) 125.0(3)
C(1) C(2) C(3) 123.5(3)
C(2) C(3) C(4) 125.5(3)
C(3) C(4) S(2) 125.3(3)
C(3) C(4) C(11) 125.0(3)
S(1) C(1) N(1) 110.7(3)
N(1) C(5) C(6) 111.9(4)
C(5) C(6) S(1) 110.7(3)
C(5) C(6) C(7) 120.8(4)
C(6) C(7) C(8) 118.9(4)
C(7) C(8) C(9) 120.3(4)
C(8) C(9) C(10) 121.2(5)
C(9) C(10) C(5) 118.7(4)
C(10) C(5) C(6) 120.1(4)
S(1) C(6) C(7) 128.4(3)
C(10) C(5) N(1) 128.0(3)
S(2) C(4) C(11) 109.7(3)
C(4) C(11) N(2) 111.1(3)
N(2) C(12) S(2) 110.0(3)
O(1) C(11) N(2) 121.8(4)
O(1) C(11) C(4) 127.1(4)
S(2) C(12) S(3) 122.5(3)
N(2) C(12) S(3) 127.4(4)
N(1) C(13) C(14) 111.2(4)
N(2) C(15) C(16) 114.2(4)
O(2) C(16) O(3) 126.0(4)
O(2) C(16) C(15) 119.8(4)
O(3) C(16) C(15) 114.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(1) 1.742(4)
S(1) C(6) 1.740(5)
S(2) C(4) 1.749(4)
S(2) C(12) 1.727(5)
S(3) C(12) 1.646(4)
O(1) C(11) 1.235(5)
O(2) C(16) 1.245(6)
O(3) C(16) 1.262(5)
N(1) C(1) 1.358(5)
N(1) C(5) 1.398(5)
N(1) C(13) 1.481(5)
N(2) C(11) 1.407(5)
N(2) C(12) 1.369(5)
N(2) C(15) 1.454(6)
C(1) C(2) 1.375(6)
C(2) C(3) 1.385(6)
C(3) C(4) 1.361(6)
C(5) C(6) 1.399(5)
C(6) C(7) 1.381(6)
C(7) C(8) 1.378(7)
C(8) C(9) 1.390(6)
C(9) C(10) 1.380(6)
C(10) C(5) 1.384(6)
C(4) C(11) 1.428(6)
C(13) C(14) 1.502(8)
C(15) C(16) 1.512(7)
