#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101460.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 '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 '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 _[local]_cod_data_source_file ab0334.cif _[local]_cod_data_source_block ab0334c _[local]_cod_chemical_formula_sum_orig '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)