#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006129.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2006129 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 548 _journal_page_last 549 _publ_section_title ; Tricyclohexyl[(N,N-diethylthiocarbamoylthio)acetato-O]tin(IV) ; loop_ _publ_author_name 'Ng, Seik Weng' 'Kumar Das, V. G.' _chemical_formula_moiety '[(C6 H11)3 (C7 H12 N O2 S2)Sn]' _chemical_formula_sum 'C25 H45 N O2 S2 Sn' _chemical_formula_iupac '[Sn (C6 H11)3 (C7 H12 N1 O2 S2)]' _chemical_formula_weight 574.43 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3375(8) _cell_length_b 10.0667(9) _cell_length_c 17.456(2) _cell_angle_alpha 79.866(9) _cell_angle_beta 81.874(9) _cell_angle_gamma 62.776(7) _cell_volume 1432.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 300 _exptl_crystal_density_diffrn 1.331 _diffrn_ambient_temperature 300 _refine_ls_R_factor_obs .0375 _refine_ls_wR_factor_obs .1058 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sn1 .60939(3) .24307(3) .29346(2) .05330(10) Uani d . 1 . Sn S1 1.0012(2) .2081(2) .01528(7) .0712(3) Uani d . 1 . S S2 1.2050(3) .1727(3) .14140(10) .1393(9) Uani d . 1 . S O1 .7710(4) .1195(3) .2095(2) .0721(9) Uani d . 1 . O O2 .7610(5) .3345(4) .1513(2) .0860(10) Uani d . 1 . O N1 1.2164(6) .3087(6) -.0011(2) .0820(10) Uani d . 1 . N C1 .5525(5) .0634(4) .3513(2) .0507(9) Uani d . 1 . C H1 .4725(5) .1031(4) .3945(2) .076 Uiso calc R 1 . H C2 .6960(6) -.0720(5) .3861(3) .0780(10) Uani d . 1 . C H2A .7368(6) -.0417(5) .4246(3) .117 Uiso calc R 1 . H H2B .7812(6) -.1094(5) .3454(3) .117 Uiso calc R 1 . H C3 .6524(7) -.1978(6) .4246(3) .083(2) Uani d . 1 . C H3A .7490(7) -.2850(6) .4425(3) .125 Uiso calc R 1 . H H3B .5778(7) -.1650(6) .4697(3) .125 Uiso calc R 1 . H C4 .5767(7) -.2414(5) .3693(3) .0770(10) Uani d . 1 . C H4A .6558(7) -.2856(5) .3273(3) .115 Uiso calc R 1 . H H4B .5441(7) -.3169(5) .3966(3) .115 Uiso calc R 1 . H C5 .4334(8) -.1094(6) .3357(4) .094(2) Uani d . 1 . C H5A .3486(8) -.0735(6) .3768(4) .141 Uiso calc R 1 . H H5B .3931(8) -.1403(6) .2973(4) .141 Uiso calc R 1 . H C6 .4750(7) .0190(6) .2972(3) .0790(10) Uani d . 1 . C H6A .5477(7) -.0122(6) .2513(3) .119 Uiso calc R 1 . H H6B .3771(7) .1058(6) .2803(3) .119 Uiso calc R 1 . H C7 .3970(5) .4287(5) .2468(3) .0620(10) Uani d . 1 . C H7 .3706(5) .3979(5) .2027(3) .093 Uiso calc R 1 . H C8 .2584(7) .4596(7) .3082(4) .111(2) Uani d . 1 . C H8A .2843(7) .4846(7) .3539(4) .166 Uiso calc R 1 . H H8B .2422(7) .3698(7) .3234(4) .166 Uiso calc R 1 . H C9 .1036(7) .5891(8) .2777(6) .145(4) Uani d . 1 . C H9A .0725(7) .5597(8) .2351(6) .218 Uiso calc R 1 . H H9B .0179(7) .6087(8) .3189(6) .218 Uiso calc R 1 . H C10 .1205(7) .7280(7) .2501(5) .107(2) Uani d . 1 . C H10A .1405(7) .7641(7) .2935(5) .160 Uiso calc R 1 . H H10B .0212(7) .8051(7) .2286(5) .160 Uiso calc R 1 . H C11 .2562(8) .6990(7) .1894(5) .120(3) Uani d . 1 . C H11A .2705(8) .7898(7) .1741(5) .181 Uiso calc R 1 . H H11B .2298(8) .6740(7) .1438(5) .181 Uiso calc R 1 . H C12 .4142(7) .5706(6) .2182(5) .107(2) Uani d . 1 . C H12A .4979(7) .5519(6) .1760(5) .160 Uiso calc R 1 . H H12B .4470(7) .6000(6) .2602(5) .160 Uiso calc R 1 . H C13 .7456(5) .3008(5) .3592(3) .0650(10) Uani d . 1 . C H13 .7325(5) .4018(5) .3369(3) .097 Uiso calc R 1 . H C14 .6744(6) .3101(7) .4431(3) .0790(10) Uani d . 1 . C H14A .5624(6) .3850(7) .4433(3) .119 Uiso calc R 1 . H H14B .6765(6) .2138(7) .4649(3) .119 Uiso calc R 1 . H C15 .7627(7) .3505(7) .4947(4) .093(2) Uani d . 1 . C H15A .7464(7) .4534(7) .4784(4) .140 Uiso calc R 1 . H H15B .7190(7) .3439(7) .5483(4) .140 Uiso calc R 1 . H C16 .9403(8) .2460(8) .4899(5) .113(2) Uani d . 1 . C H16A .9951(8) .2779(8) .5206(5) .169 Uiso calc R 1 . H H16B .9567(8) .1451(8) .5121(5) .169 Uiso calc R 1 . H C17 1.0108(7) .2430(10) .4098(6) .127(3) Uani d . 1 . C H17A 1.1243(7) .1720(10) .4095(6) .191 Uiso calc R 1 . H H17B 1.0030(7) .3420(10) .3892(6) .191 Uiso calc R 1 . H C18 .9244(6) .1968(8) .3554(4) .099(2) Uani d . 1 . C H18A .9697(6) .2029(8) .3021(4) .148 Uiso calc R 1 . H H18B .9418(6) .0937(8) .3722(4) .148 Uiso calc R 1 . H C19 .8158(5) .2001(5) .1552(3) .0620(10) Uani d . 1 . C C20 .9399(7) .1067(6) .0971(3) .082(2) Uani d . 1 . C H20A .8973(7) .0483(6) .0777(3) .124 Uiso calc R 1 . H H20B 1.0349(7) .0361(6) .1243(3) .124 Uiso calc R 1 . H C21 1.1539(6) .2335(6) .0508(3) .0720(10) Uani d . 1 . C C22 1.1661(7) .3651(7) -.0816(3) .085(2) Uani d . 1 . C H22A 1.1779(7) .4567(7) -.0991(3) .127 Uiso calc R 1 . H H22B 1.0529(7) .3896(7) -.0822(3) .127 Uiso calc R 1 . H C23 1.2627(9) .2530(10) -.1365(4) .120(2) Uani d . 1 . C H23A 1.2261(9) .2940(10) -.1879(4) .180 Uiso calc R 1 . H H23B 1.2498(9) .1630(10) -.1199(4) .180 Uiso calc R 1 . H H23C 1.3745(9) .2300(10) -.1370(4) .180 Uiso calc R 1 . H C24 1.3379(11) .3500(10) .0188(5) .133(3) Uani d . 1 . C H24A 1.3330(10) .4380(10) -.0165(5) .199 Uiso calc R 1 . H H24B 1.3110(10) .3780(10) .0713(5) .199 Uiso calc R 1 . H C25 1.4980(10) .2320(10) .0142(6) .183(5) Uani d . 1 . C H25A 1.5720(10) .2650(10) .0282(6) .274 Uiso calc R 1 . H H25B 1.5270(10) .2070(10) -.0381(6) .274 Uiso calc R 1 . H H25C 1.5040(10) .1460(10) .0495(6) .274 Uiso calc R 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn1 .0535(2) .0423(2) .0559(2) -.01720(10) .00160(10) -.00200(10) S1 .0776(8) .0856(8) .0545(6) -.0420(7) .0078(5) -.0121(6) S2 .139(2) .219(3) .0636(9) -.092(2) -.0360(10) .0320(10) O1 .075(2) .055(2) .069(2) -.023(2) .019(2) -.004(2) O2 .092(2) .050(2) .094(3) -.023(2) .030(2) -.008(2) N1 .091(3) .106(3) .064(2) -.061(3) -.009(2) .002(2) C1 .052(2) .046(2) .051(2) -.021(2) -.001(2) -.003(2) C2 .072(3) .060(3) .104(4) -.034(2) -.027(3) .019(3) C3 .099(4) .067(3) .087(4) -.045(3) -.028(3) .021(3) C4 .094(4) .054(3) .084(3) -.037(3) -.002(3) -.002(2) C5 .103(4) .073(3) .125(5) -.051(3) -.038(4) .001(3) C6 .106(4) .057(3) .078(3) -.036(3) -.033(3) .005(2) C7 .064(3) .047(2) .066(3) -.017(2) -.010(2) -.003(2) C8 .063(3) .073(4) .144(6) -.005(3) .022(3) .020(4) C9 .059(3) .087(5) .235(10) -.009(3) .011(5) .031(5) C10 .077(4) .064(3) .137(6) -.001(3) -.002(4) .000(3) C11 .085(4) .065(3) .146(6) .001(3) .007(4) .035(4) C12 .067(3) .058(3) .158(6) -.013(3) .004(4) .024(3) C13 .059(3) .059(3) .077(3) -.029(2) -.002(2) -.002(2) C14 .068(3) .092(4) .082(3) -.036(3) -.005(3) -.016(3) C15 .092(4) .101(4) .093(4) -.043(4) -.021(3) -.016(3) C16 .088(4) .094(5) .156(7) -.029(4) -.053(5) -.013(5) C17 .052(3) .152(7) .182(8) -.044(4) -.006(4) -.035(6) C18 .056(3) .121(5) .115(5) -.033(3) .001(3) -.028(4) C19 .062(3) .052(3) .062(3) -.019(2) .006(2) -.006(2) C20 .092(4) .060(3) .084(3) -.033(3) .035(3) -.018(2) C21 .077(3) .081(3) .055(3) -.034(3) -.004(2) -.003(2) C22 .103(4) .098(4) .063(3) -.058(4) -.006(3) .005(3) C23 .115(5) .166(7) .084(4) -.069(5) .025(4) -.032(5) C24 .140(7) .175(8) .117(6) -.101(7) -.029(5) .006(6) C25 .090(6) .262(14) .172(9) -.063(8) -.016(6) -.003(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 C1 . 2.158(4) yes Sn1 C7 . 2.149(4) yes Sn1 C13 . 2.144(5) yes Sn1 O1 . 2.066(3) yes S1 C20 . 1.789(5) no S1 C21 . 1.767(5) no S2 C21 . 1.646(5) no O1 C19 . 1.289(5) no O2 C19 . 1.200(5) no N1 C21 . 1.322(6) no N1 C22 . 1.477(6) no N1 C24 . 1.475(8) no C1 C6 . 1.501(6) no C1 C2 . 1.513(6) no C2 C3 . 1.522(6) no C3 C4 . 1.500(7) no C4 C5 . 1.490(7) no C5 C6 . 1.534(7) no C7 C12 . 1.500(7) no C7 C8 . 1.509(7) no C8 C9 . 1.524(8) no C9 C10 . 1.468(9) no C10 C11 . 1.485(9) no C11 C12 . 1.528(8) no C13 C18 . 1.510(7) no C13 C14 . 1.520(7) no C14 C15 . 1.518(7) no C15 C16 . 1.503(9) no C16 C17 . 1.460(10) no C17 C18 . 1.576(9) no C19 C20 . 1.503(6) no C22 C23 . 1.485(9) no C24 C25 . 1.420(10) no _cod_database_code 2006129