#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$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 '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 'C20.5 H27.5 Li N3.5 O6.5 S3' _chemical_formula_weight 530.1 _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 _[local]_cod_data_source_file ab0334.cif _[local]_cod_data_source_block ab0334b _[local]_cod_chemical_formula_sum_orig 'C20.5 H27.5 Li1 N3.5 O6.5 S3' _cod_original_cell_volume 1246(2) _cod_database_code 2101459 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_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) 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)