#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001852.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_2001852 loop_ _publ_author_name 'Einstein, F. W. B.' 'Gay, I. D.' 'Jones, C. H. W.' 'Riesen, A.' 'Sharma, R. D.' _publ_section_title ; Structure and solid-state tin-119 and tellurium-125 NMR spectra of 2,2,4,4,6,6-hexakis(trimethylsilylmethyl)cyclotristannatellurane ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 470 _journal_page_last 472 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C24 H66 Si6 Sn3 Te3' _chemical_formula_weight 1262.2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 107.86(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.392(3) _cell_length_b 12.723(3) _cell_length_c 22.183(3) _cell_volume 4941 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 3.414 _exptl_crystal_density_diffrn 1.698 _exptl_crystal_F_000 2399 _[local]_cod_data_source_file cd1004.cif _[local]_cod_data_source_block cd1004_structure_1_of_1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Te(1) .10908(9) .3760(2) .04931(9) .0779 Te(2) .34212(9) .5220(2) .09009(9) .0717 Te(3) .30231(9) .2587(2) .21450(8) .0720 Sn(1) .20013(9) .54070(10) .10461(8) .0627 Sn(2) .40688(8) .39150(10) .19022(8) .0612 Sn(3) .21605(9) .22160(10) .09224(8) .0636 Si(11) .1191(5) .5640(7) .2242(4) .0864 Si(12) .1593(4) .7272(6) -.0186(4) .0801 Si(21) .5182(4) .4221(7) .3453(4) .0799 Si(22) .5548(4) .3520(7) .1240(4) .0859 Si(31) .1276(4) .0283(7) .1590(4) .0807 Si(32) .2480(4) .1979(7) -.0535(4) .0812 C(11) .2101(14) .563(2) .2018(12) .077(7) C(12) .1458(14) .679(2) .0545(12) .084(8) C(21) .4494(15) .484(2) .2755(12) .086(8) C(22) .4917(14) .296(2) .1685(12) .080(18) C(31) .1507(16) .078(2) .0897(13) .093(9) C(32) .2901(14) .202(2) .0347(12) .078(8) C(111) .0353(13) .618(3) .1640(12) .1224 C(112) .136(3) .642(4) .2965(18) .1717 C(113) .093(2) .4279(13) .2360(18) .1388 C(121) .0860(14) .8292(19) -.0471(13) .1090 C(122) .2549(10) .784(3) -.0026(17) .1298 C(123) .149(3) .6209(19) -.0763(13) .1356 C(211) .4963(16) .2841(12) .3574(14) .1023 C(212) .6143(10) .426(4) .3369(17) .1273 C(213) .5197(19) .499(2) .4156(10) .1104 C(221) .5067(18) .340(3) .0385(6) .1252 C(222) .5795(16) .4904(12) .1448(14) .1010 C(223) .6432(14) .274(3) .1454(18) .1414 C(311) .0981(15) .1341(18) .2029(14) .1054 C(312) .0477(14) -.064(2) .1288(17) .1176 C(313) .2093(13) -.039(4) .214(2) .1344 C(321) .1504(12) .145(4) -.0793(14) .1244 C(322) .250(3) .3307(17) -.0852(19) .1899 C(323) .3079(18) .113(3) -.0853(16) .1487 H(1) .2349 .6288 .2143 ? H(2) .2414 .5080 .2249 ? H(3) .1605 .7349 .0839 ? H(4) .0925 .6665 .0449 ? H(5) .4736 .5447 .2652 ? H(6) .4066 .5055 .2880 ? H(7) .5248 .2710 .2079 ? H(8) .4656 .2378 .1444 ? H(9) .1784 .0230 .0773 ? H(10) .1032 .0877 .0577 ? H(11) .3254 .2585 .0445 ? H(12) .3166 .1374 .0472 ? H(13) -.0070 .6143 .1795 ? H(14) .0455 .6876 .1553 ? H(15) .0259 .5759 .1268 ? H(16) .0911 .6425 .3076 ? H(17) .1498 .7105 .2875 ? H(18) .1764 .6100 .3280 ? H(19) .0473 .4294 .2472 ? H(20) .1328 .3977 .2686 ? H(21) .0853 .3910 .1976 ? H(22) .0891 .8592 -.0856 ? H(23) .0929 .8841 -.0162 ? H(24) .0362 .8000 -.0544 ? H(25) .2614 .8091 -.0409 ? H(26) .2607 .8409 .0265 ? H(27) .2923 .7319 .0153 ? H(28) .1574 .6515 -.1120 ? H(29) .1874 .5716 -.0571 ? H(30) .1005 .5941 -.0841 ? H(31) .5334 .2561 .3938 ? H(32) .4471 .2789 .3633 ? H(33) .4961 .2428 .3214 ? H(34) .6493 .3938 .3731 ? H(35) .6287 .4970 .3341 ? H(36) .6144 .3889 .3000 ? H(37) .5547 .4687 .4521 ? H(38) .5348 .5695 .4108 ? H(39) .4700 .4997 .4204 ? H(40) .5376 .3691 .0147 ? H(41) .4957 .2687 .0262 ? H(42) .4590 .3785 .0265 ? H(43) .6115 .5188 .1221 ? H(44) .6061 .4982 .1895 ? H(45) .5344 .5339 .1357 ? H(46) .6771 .2999 .1240 ? H(47) .6682 .2782 .1902 ? H(48) .6321 .2019 .1344 ? H(49) .0863 .1071 .2388 ? H(50) .1380 .1856 .2172 ? H(51) .0537 .1697 .1762 ? H(52) .0316 -.0949 .1616 ? H(53) .0617 -.1220 .1054 ? H(54) .0040 -.0306 .0993 ? H(55) .1956 -.0631 .2502 ? H(56) .2510 .0093 .2289 ? H(57) .2246 -.0966 .1944 ? H(58) .1305 .1436 -.1242 ? H(59) .1174 .1867 -.0630 ? H(60) .1498 .0742 -.0638 ? H(61) .2287 .3216 -.1293 ? H(62) .3014 .3477 -.0737 ? H(63) .2212 .3706 -.0674 ? H(64) .2875 .1102 -.1300 ? H(65) .3583 .1410 -.0739 ? H(66) .3093 .0444 -.0682 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Te(1) Sn(1) 2.726(3) Te(1) Sn(3) 2.735(3) Te(2) Sn(1) 2.740(2) Te(2) Sn(2) 2.734(2) Te(3) Sn(2) 2.734(2) Te(3) Sn(3) 2.731(2) Sn(1) C(11) 2.13(2) Sn(1) C(12) 2.15(3) Sn(2) C(21) 2.16(3) Sn(2) C(22) 2.15(3) Sn(3) C(31) 2.18(3) Sn(3) C(32) 2.15(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Sn(3) Te(1) Sn(1) 96.69(7) Sn(2) Te(2) Sn(1) 98.69(7) Sn(3) Te(3) Sn(2) 98.08(7) Te(2) Sn(1) Te(1) 110.92(8) Te(3) Sn(2) Te(2) 112.11(7) Te(3) Sn(3) Te(1) 111.04(8) C(11) Sn(1) Te(1) 114.1(7) C(11) Sn(1) Te(2) 110.0(7) C(12) Sn(1) Te(1) 105.5(7) C(12) Sn(1) Te(2) 108.6(7) C(21) Sn(2) Te(2) 109.3(7) C(21) Sn(2) Te(3) 104.6(7) C(22) Sn(2) Te(2) 109.1(7) C(22) Sn(2) Te(3) 107.3(7) C(31) Sn(3) Te(1) 105.1(7) C(31) Sn(3) Te(3) 108.5(7) C(32) Sn(3) Te(1) 113.5(7) C(32) Sn(3) Te(3) 109.2(7) C(12) Sn(1) C(11) 107.3(10) C(22) Sn(2) C(21) 114.4(9) C(32) Sn(3) C(31) 109.3(10) _cod_database_code 2001852