data_2200185 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m95 _journal_page_last m96 _publ_section_title ; Triphenyltetradecylstannane ; loop_ _publ_author_name 'Allan, Gillian, M.' 'Low, John Nicolson' 'Skakle, Janet M.S.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _chemical_formula_moiety 'C32 H44 Sn' _chemical_formula_sum 'C32 H44 Sn' _chemical_formula_iupac '[Sn (C14 H29) (C6 H5)3]' _chemical_formula_weight 547.36 _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 7.5468(15) _cell_length_b 9.874(2) _cell_length_c 20.378(4) _cell_angle_alpha 95.20(3) _cell_angle_beta 91.64(3) _cell_angle_gamma 110.15(3) _cell_volume 1416.8(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.283 _diffrn_ambient_temperature 150.0(10) 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 .25432(2) .813427(18) .173651(8) .02786(7) Uani d . 1 . . Sn C1 .1524(3) .8939(3) .26115(12) .0315(6) Uani d . 1 . . C C2 -.0400(3) .7949(3) .27887(12) .0334(6) Uani d . 1 . . C C3 -.1282(3) .8640(3) .33233(11) .0272(5) Uani d . 1 . . C C4 -.3211(3) .7635(3) .34937(12) .0315(6) Uani d . 1 . . C C5 -.4236(3) .8371(3) .39508(12) .0283(5) Uani d . 1 . . C C6 -.6135(3) .7365(3) .41385(12) .0289(5) Uani d . 1 . . C C7 -.7172(3) .8125(3) .45833(12) .0285(5) Uani d . 1 . . C C8 -.9063(3) .7131(3) .47793(12) .0278(5) Uani d . 1 . . C C9 -1.0098(3) .7878(3) .52245(12) .0284(5) Uani d . 1 . . C C10 -1.1986(3) .6888(3) .54222(12) .0295(5) Uani d . 1 . . C C11 -1.3032(3) .7649(3) .58587(12) .0285(5) Uani d . 1 . . C C12 -1.4939(3) .6655(3) .60523(11) .0280(5) Uani d . 1 . . C C13 -1.6011(3) .7439(3) .64616(12) .0320(6) Uani d . 1 . . C C14 -1.7898(3) .6426(3) .66656(13) .0420(7) Uani d . 1 . . C C1A .3285(3) .6263(3) .18657(11) .0282(5) Uani d . 1 . . C C2A .4806(3) .6068(3) .15562(12) .0345(6) Uani d . 1 . . C C3A .5318(4) .4870(3) .16416(13) .0409(7) Uani d . 1 . . C C4A .4322(4) .3858(3) .20407(13) .0414(7) Uani d . 1 . . C C5A .2824(4) .4041(3) .23603(13) .0405(7) Uani d . 1 . . C C6A .2301(3) .5226(3) .22730(12) .0342(6) Uani d . 1 . . C C1B .4996(3) .9817(3) .14699(12) .0293(5) Uani d . 1 . . C C2B .6640(4) 1.0261(3) .18790(14) .0457(7) Uani d . 1 . . C C3B .8247(4) 1.1360(4) .17315(17) .0587(9) Uani d . 1 . . C C4B .8240(4) 1.2044(3) .11763(19) .0584(9) Uani d . 1 . . C C5B .6638(5) 1.1630(3) .07681(18) .0610(9) Uani d . 1 . . C C6B .5021(4) 1.0518(3) .09141(14) .0444(7) Uani d . 1 . . C C1C .0360(3) .7628(3) .09675(11) .0286(5) Uani d . 1 . . C C2C -.0296(3) .8697(3) .07885(13) .0367(6) Uani d . 1 . . C C3C -.1736(4) .8408(3) .03027(14) .0440(7) Uani d . 1 . . C C4C -.2553(4) .7029(3) -.00137(13) .0427(7) Uani d . 1 . . C C5C -.1928(4) .5946(3) .01560(13) .0448(7) Uani d . 1 . . C C6C -.0491(3) .6234(3) .06420(13) .0363(6) Uani d . 1 . . C H1A .2453 .9080 .2987 .038 Uiso calc R 1 . . H H1B .1447 .9900 .2546 .038 Uiso calc R 1 . . H H2A -.0266 .7062 .2939 .040 Uiso calc R 1 . . H H2B -.1268 .7652 .2387 .040 Uiso calc R 1 . . H H3A -.1417 .9528 .3174 .033 Uiso calc R 1 . . H H3B -.0420 .8933 .3727 .033 Uiso calc R 1 . . H H4A -.4010 .7225 .3080 .038 Uiso calc R 1 . . H H4B -.3044 .6819 .3704 .038 Uiso calc R 1 . . H H5A -.4436 .9169 .3734 .034 Uiso calc R 1 . . H H5B -.3419 .8807 .4359 .034 Uiso calc R 1 . . H H6A -.5934 .6581 .4367 .035 Uiso calc R 1 . . H H6B -.6943 .6909 .3730 .035 Uiso calc R 1 . . H H7A -.6356 .8588 .4989 .034 Uiso calc R 1 . . H H7B -.7378 .8904 .4353 .034 Uiso calc R 1 . . H H8A -.9880 .6671 .4373 .033 Uiso calc R 1 . . H H8B -.8856 .6349 .5007 .033 Uiso calc R 1 . . H H9A -.9280 .8340 .5630 .034 Uiso calc R 1 . . H H9B -1.0307 .8659 .4996 .034 Uiso calc R 1 . . H H10A -1.1776 .6118 .5658 .035 Uiso calc R 1 . . H H10B -1.2798 .6413 .5017 .035 Uiso calc R 1 . . H H11A -1.3231 .8426 .5624 .034 Uiso calc R 1 . . H H11B -1.2225 .8117 .6266 .034 Uiso calc R 1 . . H H12A -1.5727 .6152 .5646 .034 Uiso calc R 1 . . H H12B -1.4735 .5907 .6306 .034 Uiso calc R 1 . . H H13A -1.6244 .8171 .6204 .038 Uiso calc R 1 . . H H13B -1.5214 .7960 .6864 .038 Uiso calc R 1 . . H H14A -1.8529 .6995 .6922 .063 Uiso calc R 1 . . H H14B -1.7676 .5721 .6936 .063 Uiso calc R 1 . . H H14C -1.8701 .5911 .6270 .063 Uiso calc R 1 . . H H2A1 .5509 .6765 .1282 .041 Uiso calc R 1 . . H H3A1 .6358 .4748 .1424 .049 Uiso calc R 1 . . H H4A1 .4666 .3034 .2096 .050 Uiso calc R 1 . . H H5A1 .2148 .3350 .2642 .049 Uiso calc R 1 . . H H6A1 .1258 .5338 .2493 .041 Uiso calc R 1 . . H H2B1 .6661 .9802 .2268 .055 Uiso calc R 1 . . H H3B1 .9361 1.1641 .2016 .070 Uiso calc R 1 . . H H4B1 .9343 1.2801 .1076 .070 Uiso calc R 1 . . H H5B1 .6625 1.2102 .0383 .073 Uiso calc R 1 . . H H6B1 .3916 1.0237 .0625 .053 Uiso calc R 1 . . H H2C .0257 .9654 .1004 .044 Uiso calc R 1 . . H H3C -.2160 .9163 .0188 .053 Uiso calc R 1 . . H H4C -.3543 .6826 -.0347 .051 Uiso calc R 1 . . H H5C -.2489 .4992 -.0062 .054 Uiso calc R 1 . . H H6C -.0078 .5474 .0756 .044 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 .02544(10) .03064(11) .02659(10) .00791(7) .00574(6) .00460(7) C1 .0283(13) .0326(15) .0286(14) .0048(11) .0036(10) .0003(11) C2 .0303(13) .0329(15) .0322(14) .0054(11) .0096(10) -.0017(12) C3 .0262(13) .0282(14) .0259(13) .0074(10) .0049(9) .0027(11) C4 .0284(13) .0307(15) .0319(14) .0058(11) .0075(10) .0008(11) C5 .0263(13) .0253(14) .0318(14) .0067(10) .0062(10) .0036(11) C6 .0259(13) .0259(14) .0323(14) .0060(10) .0064(10) .0005(11) C7 .0256(13) .0253(14) .0339(14) .0077(10) .0064(10) .0039(11) C8 .0257(13) .0226(13) .0340(14) .0072(10) .0050(10) .0012(11) C9 .0249(13) .0233(14) .0365(14) .0074(10) .0055(10) .0035(11) C10 .0249(12) .0242(14) .0375(15) .0062(10) .0059(10) .0017(11) C11 .0271(13) .0227(13) .0349(14) .0071(10) .0071(10) .0037(11) C12 .0278(13) .0243(14) .0295(14) .0061(10) .0044(10) .0018(11) C13 .0324(14) .0300(15) .0337(14) .0101(11) .0081(10) .0043(11) C14 .0313(14) .0449(18) .0464(17) .0086(12) .0137(12) .0027(14) C1A .0254(12) .0302(14) .0257(13) .0059(10) -.0009(9) .0023(11) C2A .0327(14) .0369(16) .0328(15) .0097(11) .0048(11) .0073(12) C3A .0375(16) .0445(18) .0437(17) .0185(13) .0038(12) .0022(14) C4A .0466(17) .0344(16) .0433(17) .0161(13) -.0086(13) .0004(13) C5A .0389(15) .0345(16) .0420(16) .0034(12) -.0022(12) .0118(13) C6A .0257(13) .0365(16) .0375(15) .0063(11) .0027(10) .0073(12) C1B .0299(13) .0285(14) .0305(14) .0112(10) .0107(10) .0012(11) C2B .0383(16) .0509(19) .0388(17) .0041(13) .0046(12) .0039(14) C3B .0379(17) .053(2) .066(2) -.0048(14) .0098(15) -.0093(18) C4B .0455(19) .0303(18) .092(3) .0030(14) .0355(18) .0023(17) C5B .070(2) .047(2) .079(2) .0267(17) .0416(19) .0377(18) C6B .0409(16) .0483(19) .0505(18) .0188(14) .0136(13) .0225(15) C1C .0285(13) .0311(15) .0272(13) .0105(11) .0091(10) .0057(11) C2C .0348(15) .0332(16) .0406(16) .0104(12) .0015(11) .0023(12) C3C .0402(16) .054(2) .0456(17) .0243(14) .0045(12) .0149(15) C4C .0309(15) .065(2) .0335(15) .0187(14) .0002(11) .0042(14) C5C .0394(16) .0457(19) .0402(17) .0073(13) .0012(12) -.0107(14) C6C .0370(15) .0319(16) .0412(16) .0138(12) .0039(11) .0027(12) 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 C1C . 2.136(2) yes Sn1 C1B . 2.141(3) yes Sn1 C1A . 2.142(2) yes Sn1 C1 . 2.155(2) yes C1 C2 . 1.520(3) no C1 H1A . .9900 no C1 H1B . .9900 no C2 C3 . 1.522(3) no C2 H2A . .9900 no C2 H2B . .9900 no C3 C4 . 1.523(3) no C3 H3A . .9900 no C3 H3B . .9900 no C4 C5 . 1.517(3) no C4 H4A . .9900 no C4 H4B . .9900 no C5 C6 . 1.518(3) no C5 H5A . .9900 no C5 H5B . .9900 no C6 C7 . 1.523(3) no C6 H6A . .9900 no C6 H6B . .9900 no C7 C8 . 1.516(3) no C7 H7A . .9900 no C7 H7B . .9900 no C8 C9 . 1.515(3) no C8 H8A . .9900 no C8 H8B . .9900 no C9 C10 . 1.514(3) no C9 H9A . .9900 no C9 H9B . .9900 no C10 C11 . 1.519(3) no C10 H10A . .9900 no C10 H10B . .9900 no C11 C12 . 1.523(3) no C11 H11A . .9900 no C11 H11B . .9900 no C12 C13 . 1.517(3) no C12 H12A . .9900 no C12 H12B . .9900 no C13 C14 . 1.526(3) no C13 H13A . .9900 no C13 H13B . .9900 no C14 H14A . .9800 no C14 H14B . .9800 no C14 H14C . .9800 no C1A C2A . 1.387(3) no C1A C6A . 1.398(3) no C2A C3A . 1.388(4) no C2A H2A1 . .9500 no C3A C4A . 1.374(4) no C3A H3A1 . .9500 no C4A C5A . 1.377(4) no C4A H4A1 . .9500 no C5A C6A . 1.382(4) no C5A H5A1 . .9500 no C6A H6A1 . .9500 no C1B C6B . 1.377(4) no C1B C2B . 1.387(4) no C2B C3B . 1.383(4) no C2B H2B1 . .9500 no C3B C4B . 1.370(5) no C3B H3B1 . .9500 no C4B C5B . 1.364(5) no C4B H4B1 . .9500 no C5B C6B . 1.393(4) no C5B H5B1 . .9500 no C6B H6B1 . .9500 no C1C C2C . 1.383(3) no C1C C6C . 1.395(3) no C2C C3C . 1.385(4) no C2C H2C . .9500 no C3C C4C . 1.375(4) no C3C H3C . .9500 no C4C C5C . 1.375(4) no C4C H4C . .9500 no C5C C6C . 1.383(4) no C5C H5C . .9500 no C6C H6C . .9500 no