#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011151.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_2011151 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 804 _journal_page_last 805 _publ_section_title ; On the hydrolysis products of diorganotin dihalides. I. Bis[1,3-dihydroxo-1,1,3,3-tetrakis(2-methyl-2-phenylpropyl)distannoxane] ; loop_ _publ_author_name 'Reuter, Hans' 'Pawlak, R\"udiger' _chemical_formula_sum 'C80 H108 O6 Sn4' _chemical_formula_iupac '[Sn4 O2 (OH)4 (C10 H13)8]' _chemical_formula_weight 1640.42 _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 10.878(2) _cell_length_b 11.598(3) _cell_length_c 17.077(2) _cell_angle_alpha 73.19(2) _cell_angle_beta 81.944(19) _cell_angle_gamma 66.91(2) _cell_volume 1896.4(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.436 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sn1 .96953(2) .86217(2) .542080(10) .03170(7) Uani d . 1 . . Sn Sn2 .89888(2) 1.03778(2) .683930(10) .03524(8) Uani d . 1 . . Sn O1 .9655(2) 1.0250(2) .56851(13) .0355(5) Uani d . 1 . . O O2 .9060(3) .8439(3) .66611(15) .0441(6) Uani d . 1 . . O H2 .9326 .7693 .6950 .093(3) Uiso d R 1 . . H O3 .9227(3) 1.2114(3) .65745(18) .0542(7) Uani d . 1 . . O H3 .8497 1.2707 .6482 .093(3) Uiso d R 1 . . H C110 1.1459(4) .6894(4) .5483(3) .0526(10) Uani d . 1 . . C H110A 1.1160 .6174 .5600 .093(3) Uiso calc R 1 . . H H110B 1.1870 .6963 .4938 .093(3) Uiso calc R 1 . . H C111 1.2570(4) .6499(4) .6078(3) .0481(9) Uani d . 1 . . C C112 1.2946(5) .7673(5) .5966(4) .0781(16) Uani d . 1 . . C H112A 1.3167 .7979 .5400 .093(3) Uiso calc R 1 . . H H112B 1.3704 .7430 .6291 .093(3) Uiso calc R 1 . . H H112C 1.2205 .8349 .6138 .093(3) Uiso calc R 1 . . H C113 1.3800(5) .5422(5) .5817(4) .0803(17) Uani d . 1 . . C H113A 1.4047 .5734 .5257 .093(3) Uiso calc R 1 . . H H113B 1.3583 .4675 .5872 .093(3) Uiso calc R 1 . . H H113C 1.4533 .5190 .6159 .093(3) Uiso calc R 1 . . H C114 1.2210(5) .5970(4) .6965(3) .0567(11) Uani d . 1 . . C C115 1.1225(8) .5486(7) .7188(4) .099(2) Uani d . 1 . . C H115 1.0736 .5467 .6790 .093(3) Uiso calc R 1 . . H C116 1.0946(12) .5018(10) .8014(6) .162(5) Uani d . 1 . . C H116 1.0273 .4684 .8162 .093(3) Uiso calc R 1 . . H C117 1.1619(16) .5040(11) .8586(6) .183(8) Uani d . 1 . . C H117 1.1381 .4766 .9133 .093(3) Uiso calc R 1 . . H C118 1.2660(14) .5457(9) .8395(5) .153(6) Uani d . 1 . . C H118 1.3179 .5414 .8800 .093(3) Uiso calc R 1 . . H C119 1.2907(8) .5939(6) .7589(4) .100(2) Uani d . 1 . . C H119 1.3586 .6267 .7452 .093(3) Uiso calc R 1 . . H C120 .7838(4) .8892(3) .4948(2) .0400(7) Uani d . 1 . . C H120A .7126 .9502 .5202 .093(3) Uiso calc R 1 . . H H120B .7849 .9311 .4368 .093(3) Uiso calc R 1 . . H C121 .7441(4) .7717(4) .5045(2) .0410(8) Uani d . 1 . . C C122 .8472(5) .6789(5) .4575(3) .0642(13) Uani d . 1 . . C H122A .8538 .7251 .4015 .093(3) Uiso calc R 1 . . H H122B .8194 .6090 .4597 .093(3) Uiso calc R 1 . . H H122C .9328 .6446 .4820 .093(3) Uiso calc R 1 . . H C123 .6102(5) .8214(5) .4628(3) .0617(12) Uani d . 1 . . C H123A .6196 .8633 .4061 .093(3) Uiso calc R 1 . . H H123B .5431 .8823 .4892 .093(3) Uiso calc R 1 . . H H123C .5841 .7497 .4669 .093(3) Uiso calc R 1 . . H C124 .7278(4) .7055(4) .5943(3) .0456(8) Uani d . 1 . . C C125 .8010(7) .5764(5) .6290(4) .0800(16) Uani d . 1 . . C H125 .8655 .5275 .5973 .093(3) Uiso calc R 1 . . H C126 .7802(13) .5198(9) .7085(5) .140(4) Uani d . 1 . . C H126 .8306 .4325 .7299 .093(3) Uiso calc R 1 . . H C127 .6902(12) .5848(11) .7568(5) .136(4) Uani d . 1 . . C H127 .6774 .5436 .8110 .093(3) Uiso calc R 1 . . H C128 .6151(8) .7156(10) .7253(4) .106(3) Uani d . 1 . . C H128 .5527 .7627 .7586 .093(3) Uiso calc R 1 . . H C129 .6338(5) .7759(6) .6434(3) .0680(13) Uani d . 1 . . C H129 .5832 .8631 .6220 .093(3) Uiso calc R 1 . . H C210 .6841(4) 1.1042(4) .6894(2) .0456(8) Uani d . 1 . . C H210A .6509 1.1802 .6441 .093(3) Uiso calc R 1 . . H H210B .6596 1.0375 .6801 .093(3) Uiso calc R 1 . . H C211 .6086(4) 1.1391(4) .7683(2) .0474(9) Uani d . 1 . . C C212 .4584(5) 1.1717(7) .7597(3) .0750(15) Uani d . 1 . . C H212A .4461 1.0972 .7536 .093(3) Uiso calc R 1 . . H H212B .4260 1.2426 .7124 .093(3) Uiso calc R 1 . . H H212C .4097 1.1954 .8076 .093(3) Uiso calc R 1 . . H C213 .6257(5) 1.2592(5) .7779(3) .0626(12) Uani d . 1 . . C H213A .5948 1.3292 .7299 .093(3) Uiso calc R 1 . . H H213B .7184 1.2398 .7847 .093(3) Uiso calc R 1 . . H H213C .5745 1.2839 .8250 .093(3) Uiso calc R 1 . . H C214 .6568(4) 1.0241(4) .8438(3) .0510(9) Uani d . 1 . . C C215 .6991(7) .8980(6) .8386(4) .0809(17) Uani d . 1 . . C H215 .7018 .8814 .7881 .093(3) Uiso calc R 1 . . H C216 .7379(9) .7947(7) .9084(5) .115(3) Uani d . 1 . . C H216 .7684 .7098 .9040 .093(3) Uiso calc R 1 . . H C217 .7309(9) .8186(10) .9830(5) .124(3) Uani d . 1 . . C H217 .7534 .7499 1.0297 .093(3) Uiso calc R 1 . . H C218 .6923(10) .9392(9) .9890(4) .120(3) Uani d . 1 . . C H218 .6898 .9549 1.0397 .093(3) Uiso calc R 1 . . H C219 .6554(7) 1.0424(7) .9197(3) .0845(18) Uani d . 1 . . C H219 .6290 1.1264 .9250 .093(3) Uiso calc R 1 . . H C220 1.0341(4) .9157(4) .7812(2) .0512(9) Uani d . 1 . . C H220A .9841 .8744 .8235 .093(3) Uiso calc R 1 . . H H220B 1.1022 .8475 .7598 .093(3) Uiso calc R 1 . . H C221 1.1078(4) .9687(5) .8242(2) .0513(10) Uani d . 1 . . C C222 1.0077(6) 1.0730(5) .8635(3) .0765(16) Uani d . 1 . . C H222A .9516 1.0368 .9027 .093(3) Uiso calc R 1 . . H H222B .9535 1.1433 .8219 .093(3) Uiso calc R 1 . . H H222C 1.0550 1.1045 .8904 .093(3) Uiso calc R 1 . . H C223 1.1962(6) 1.0253(7) .7624(4) .0871(19) Uani d . 1 . . C H223A 1.2590 .9595 .7378 .093(3) Uiso calc R 1 . . H H223B 1.2436 1.0568 .7893 .093(3) Uiso calc R 1 . . H H223C 1.1421 1.0956 .7208 .093(3) Uiso calc R 1 . . H C224 1.1910(4) .8556(5) .8928(2) .0538(10) Uani d . 1 . . C C225 1.1296(5) .7897(6) .9551(3) .0694(14) Uani d . 1 . . C H225 1.0374 .8134 .9553 .093(3) Uiso calc R 1 . . H C226 1.2025(7) .6880(7) 1.0180(3) .0905(19) Uani d . 1 . . C H226 1.1587 .6451 1.0595 .093(3) Uiso calc R 1 . . H C227 1.3371(7) .6517(7) 1.0188(4) .091(2) Uani d . 1 . . C H227 1.3856 .5834 1.0605 .093(3) Uiso calc R 1 . . H C228 1.4005(6) .7147(7) .9589(4) .091(2) Uani d . 1 . . C H228 1.4928 .6899 .9595 .093(3) Uiso calc R 1 . . H C229 1.3286(5) .8163(6) .8966(3) .0718(14) Uani d . 1 . . C H229 1.3737 .8593 .8561 .093(3) 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 .03413(12) .03008(12) .03403(12) -.01365(9) .00007(9) -.01091(9) Sn2 .03640(13) .04182(14) .03069(12) -.01563(10) .00221(9) -.01395(9) O1 .0442(13) .0367(12) .0320(11) -.0205(10) .0059(10) -.0138(9) O2 .0587(16) .0450(14) .0352(12) -.0269(12) .0035(11) -.0115(10) O3 .0604(18) .0539(17) .0576(17) -.0292(14) .0028(14) -.0191(14) C110 .057(2) .044(2) .049(2) -.0029(18) -.0052(18) -.0215(17) C111 .0381(19) .0386(19) .057(2) -.0037(16) -.0035(16) -.0102(17) C112 .048(3) .063(3) .119(5) -.021(2) -.014(3) -.012(3) C113 .059(3) .064(3) .087(4) .010(2) .000(3) -.020(3) C114 .057(2) .041(2) .057(2) -.0021(18) -.012(2) -.0079(18) C115 .098(5) .091(5) .090(4) -.043(4) -.002(4) .015(4) C116 .159(10) .150(9) .114(7) -.060(8) .018(7) .050(7) C117 .239(17) .109(8) .076(5) .016(9) .030(8) .028(5) C118 .234(15) .095(6) .075(5) .021(7) -.066(7) -.024(5) C119 .133(6) .069(4) .076(4) .002(4) -.049(4) -.019(3) C120 .0386(18) .0370(17) .0461(19) -.0162(15) -.0049(14) -.0087(14) C121 .0434(19) .0400(18) .0477(19) -.0212(16) -.0007(15) -.0153(15) C122 .070(3) .067(3) .083(3) -.040(2) .021(2) -.048(3) C123 .062(3) .069(3) .070(3) -.039(2) -.015(2) -.015(2) C124 .047(2) .046(2) .055(2) -.0300(18) .0005(17) -.0133(17) C125 .109(5) .045(3) .087(4) -.038(3) -.016(3) .000(2) C126 .239(13) .094(6) .099(6) -.103(8) -.049(7) .037(5) C127 .215(12) .164(10) .071(4) -.147(10) .004(6) .013(5) C128 .119(6) .177(8) .074(4) -.106(6) .038(4) -.054(5) C129 .064(3) .091(4) .063(3) -.042(3) .014(2) -.030(3) C210 .0390(19) .060(2) .0410(18) -.0204(17) .0020(15) -.0162(17) C211 .0381(19) .060(2) .045(2) -.0180(17) .0034(15) -.0173(17) C212 .038(2) .113(5) .071(3) -.023(3) .006(2) -.031(3) C213 .059(3) .056(3) .067(3) -.012(2) .004(2) -.025(2) C214 .042(2) .061(2) .051(2) -.0236(19) .0055(17) -.0139(19) C215 .103(5) .068(3) .072(3) -.042(3) .027(3) -.017(3) C216 .120(6) .068(4) .128(7) -.035(4) .026(5) .002(4) C217 .128(7) .128(7) .085(5) -.058(6) -.010(5) .035(5) C218 .183(9) .132(7) .057(3) -.083(7) -.023(4) .003(4) C219 .115(5) .095(4) .051(3) -.049(4) -.004(3) -.015(3) C220 .056(2) .056(2) .0403(19) -.0179(19) -.0104(17) -.0095(17) C221 .046(2) .068(3) .0433(19) -.019(2) -.0057(16) -.0198(19) C222 .084(4) .073(3) .070(3) -.008(3) -.023(3) -.036(3) C223 .066(3) .123(5) .075(3) -.054(4) -.017(3) .006(3) C224 .048(2) .072(3) .041(2) -.016(2) -.0050(17) -.023(2) C225 .056(3) .091(4) .048(2) -.018(3) -.003(2) -.012(2) C226 .102(5) .100(5) .051(3) -.026(4) -.012(3) -.004(3) C227 .090(4) .087(4) .068(3) .004(3) -.032(3) -.019(3) C228 .060(3) .108(5) .090(4) -.008(3) -.025(3) -.025(4) C229 .051(3) .095(4) .063(3) -.015(3) -.010(2) -.024(3) 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 O1 . 2.049(2) y Sn1 O2 . 2.110(2) y Sn1 C110 . 2.151(4) y Sn1 C120 . 2.155(4) y Sn1 O1 2_776 2.168(2) y Sn2 O1 . 2.029(2) y Sn2 O3 . 2.043(3) y Sn2 C220 . 2.149(4) y Sn2 C210 . 2.151(4) y Sn2 O2 . 2.325(3) y O1 Sn1 2_776 2.168(2) ? C110 C111 . 1.530(6) ? C111 C114 . 1.519(6) ? C111 C112 . 1.525(7) ? C111 C113 . 1.546(6) ? C114 C115 . 1.358(8) ? C114 C119 . 1.378(8) ? C115 C116 . 1.393(10) ? C116 C117 . 1.312(18) ? C117 C118 . 1.363(18) ? C118 C119 . 1.360(12) ? C120 C121 . 1.543(5) ? C121 C124 . 1.523(5) ? C121 C123 . 1.536(6) ? C121 C122 . 1.537(5) ? C124 C125 . 1.383(7) ? C124 C129 . 1.385(7) ? C125 C126 . 1.357(10) ? C126 C127 . 1.328(14) ? C127 C128 . 1.391(13) ? C128 C129 . 1.396(8) ? C210 C211 . 1.549(5) ? C211 C213 . 1.531(6) ? C211 C214 . 1.536(6) ? C211 C212 . 1.545(6) ? C214 C219 . 1.370(7) ? C214 C215 . 1.375(7) ? C215 C216 . 1.397(9) ? C216 C217 . 1.366(12) ? C217 C218 . 1.324(12) ? C218 C219 . 1.390(9) ? C220 C221 . 1.539(6) ? C221 C223 . 1.510(7) ? C221 C222 . 1.527(6) ? C221 C224 . 1.545(6) ? C224 C225 . 1.376(7) ? C224 C229 . 1.388(7) ? C225 C226 . 1.395(8) ? C226 C227 . 1.356(10) ? C227 C228 . 1.350(10) ? C228 C229 . 1.384(8) ? _cod_database_code 2011151