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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/14/2101459.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_2101459
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            'C20.5 H27.5 Li N3.5 O6.5 S3'
_chemical_formula_weight         530.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.66(6)
_cell_angle_beta                 85.22(6)
_cell_angle_gamma                77.04(6)
_cell_formula_units_Z            2
_cell_length_a                   7.249(5)
_cell_length_b                   10.773(6)
_cell_length_c                   16.433(13)
_cell_volume                     1245.9(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.342
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             556
_cod_data_source_file            ab0334.cif
_cod_data_source_block           ab0334b
_cod_original_cell_volume        1246(2)
_cod_original_formula_sum        'C20.5 H27.5 Li1 N3.5 O6.5 S3'
_cod_database_code               2101459
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .2615(2) .31240(10) .97260(10) .0470(10)
S(2) .1651(2) .85580(10) .93100(10) .0460(10)
S(3) .0729(3) 1.1043(2) .84450(10) .0620(10)
O(1) .1106(6) .6676(4) .7460(2) .057(2)
O(2) .0978(5) .9598(4) .5673(2) .056(2)
O(3) .3369(6) .8867(4) .6456(2) .068(2)
N(1) .3248(6) .4078(4) 1.1047(2) .040(2)
N(2) .0866(6) .8751(4) .7825(2) .040(2)
C(1) .2772(7) .4431(5) 1.0277(3) .040(2)
C(2) .2448(7) .5660(5) .9970(3) .045(2)
C(3) .2012(7) .5954(5) .9167(3) .044(2)
C(4) .1652(8) .7169(5) .8813(3) .042(2)
C(5) .3470(7) .2772(5) 1.1226(3) .037(2)
C(6) .3152(7) .2120(5) 1.0562(3) .039(2)
C(7) .3312(8) .0808(5) 1.0618(3) .047(2)
C(8) .3804(8) .0188(5) 1.1336(4) .055(2)
C(9) .4152(8) .0854(5) 1.1997(3) .050(2)
C(10) .3971(8) .2142(5) 1.1956(3) .045(2)
C(11) .1212(8) .7432(5) .7984(3) .041(2)
C(12) .1061(7) .9483(5) .8454(3) .041(2)
C(13) .3484(8) .4990(5) 1.1642(3) .049(2)
C(14) .1622(9) .5606(6) 1.2081(4) .069(3)
C(15) .0183(8) .9276(5) .7048(3) .044(2)
C(16) .1680(8) .9226(5) .6347(3) .046(2)
Li .1733(14) .9866(10) .4550(6) .056(4)
O(4) .6721(8) .1515(5) .6111(3) .087(2)
N(3) .3684(9) .2485(5) .6473(3) .076(3)
C(17) .4983(12) .1743(7) .6018(4) .079(3)
C(18) .1692(12) .2687(8) .6317(5) .097(4)
C(19) .4144(14) .3125(9) .7189(5) .139(6)
O(5) .787(3) .464(3) .5257(12) .165(11)
N(4) .5 .5 .5 .072(10)
C(20) .413(13) .459(4) .460(3) .21(4)
C(21) .680(13) .435(5) .494(3) .21(4)
C(22) .545(5) .400(2) .421(2) .172(17)
O(6) .3078(6) 1.1214(4) .4301(2) .067(2)
O(7) .0778(10) 1.3531(5) .3941(4) .125(3)
H(2A) .2521 .6338 1.0312 .08
H(3A) .1947 .5280 .8826 .08
H(7A) .3079 .0356 1.0158 .08
H(8A) .3915 -.0715 1.1391 .08
H(9A) .4527 .0388 1.2486 .08
H(10A) .4186 .2602 1.2413 .08
H(13A) .4041 .5635 1.1367 .08
H(13B) .4335 .4559 1.2032 .08
H(14A) .1827 .6200 1.2467 .08
H(14B) .0774 .6052 1.1693 .08
H(14C) .1071 .4965 1.2365 .08
H(15A) -.0458 1.0151 .7125 .08
H(15B) -.0730 .8827 .6898 .08
H(18A) .1586 .2225 .5851 .08
H(18B) .1013 .2383 .6788 .08
H(18C) .1194 .3576 .6235 .08
H(19A) .5462 .2854 .7231 .08
H(19B) .3678 .3963 .7126 .08
H(19C) .3497 .2770 .7680 .08
H(21A) .6622 .3726 .5314 .08
H(22A) .5677 .4425 .3754 .08
H(6A) .4160(6) 1.0903(4) .4063(2) ?
H(6B) .2512(6) 1.2112(4) .4212(2) ?
H(17A) .4590(10) .1325(7) .5565(4) ?
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) 91.1(2)
C(4) S(2) C(12) 92.3(3)
C(1) N(1) C(5) 114.6(4)
C(1) N(1) C(13) 122.5(4)
C(5) N(1) C(13) 122.9(4)
C(11) N(2) C(12) 116.1(4)
C(11) N(2) C(15) 120.3(4)
C(12) N(2) C(15) 123.4(4)
S(1) C(1) C(2) 124.2(4)
N(1) C(1) C(2) 124.8(5)
C(1) C(2) C(3) 121.9(5)
C(2) C(3) C(4) 125.4(5)
C(3) C(4) S(2) 125.4(4)
C(3) C(4) C(11) 123.8(5)
S(1) C(1) N(1) 111.0(4)
N(1) C(5) C(6) 111.5(4)
C(5) C(6) S(1) 111.8(4)
C(5) C(6) C(7) 120.2(5)
C(6) C(7) C(8) 118.5(5)
C(7) C(8) C(9) 120.7(5)
C(8) C(9) C(10) 121.5(5)
C(9) C(10) C(5) 117.8(5)
C(10) C(5) C(6) 121.4(5)
S(1) C(6) C(7) 128.0(4)
C(10) C(5) N(1) 127.2(5)
S(2) C(4) C(11) 111.1(4)
C(4) C(11) N(2) 109.7(5)
N(2) C(12) S(2) 110.8(4)
O(1) C(11) N(2) 122.0(5)
O(1) C(11) C(4) 128.3(5)
S(2) C(12) S(3) 122.5(3)
N(2) C(12) S(3) 126.7(4)
N(1) C(13) C(14) 111.7(5)
N(2) C(15) C(16) 115.8(4)
O(2) C(16) O(3) 126.3(5)
O(2) C(16) C(15) 112.6(5)
O(3) C(16) C(15) 121.0(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(1) 1.735(6)
S(1) C(6) 1.728(5)
S(2) C(4) 1.733(6)
S(2) C(12) 1.717(5)
S(3) C(12) 1.644(6)
O(1) C(11) 1.227(7)
O(2) C(16) 1.269(6)
O(3) C(16) 1.224(7)
N(1) C(1) 1.356(6)
N(1) C(5) 1.402(6)
N(1) C(13) 1.461(7)
N(2) C(11) 1.404(7)
N(2) C(12) 1.362(7)
N(2) C(15) 1.455(6)
C(1) C(2) 1.374(7)
C(2) C(3) 1.390(7)
C(3) C(4) 1.389(7)
C(5) C(6) 1.384(7)
C(6) C(7) 1.392(7)
C(7) C(8) 1.367(8)
C(8) C(9) 1.395(9)
C(9) C(10) 1.364(8)
C(10) C(5) 1.387(7)
C(4) C(11) 1.428(7)
C(13) C(14) 1.503(8)
C(15) C(16) 1.509(7)
