#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009055.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_2009055 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; 3-(Triphenylstannyl)propyl ethanoate ; loop_ _publ_author_name 'Low, John Nicolson' 'Ferguson, George' 'Wardell, James L.' _chemical_formula_moiety 'C23 H24 O2 Sn' _chemical_formula_sum 'C23 H24 O2 Sn' _chemical_formula_iupac '[Sn (C6 H5)3 (C5 H9 O2)]' _chemical_formula_weight 451.15 _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 6.847(5) _cell_length_b 8.708(5) _cell_length_c 18.055(5) _cell_angle_alpha 78.87(5) _cell_angle_beta 86.27(5) _cell_angle_gamma 76.58(5) _cell_volume 1027.2(10) _cell_formula_units_Z 2 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.459 _diffrn_ambient_temperature 294.0(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 .154101(16) .388407(12) .238067(5) .03809(5) Uani d . 1 . . Sn C11 .3658(2) .21232(16) .31097(8) .0467(4) Uani d . 1 . . C C12 .4824(2) .28570(16) .35800(8) .0469(4) Uani d R 1 . . C C13 .6058(3) .1650(3) .41858(10) .0527(4) Uani d . 1 . . C O1 .7710(2) .06604(18) .38367(7) .0490(3) Uani d . 1 . . O C14 .8783(3) -.0607(2) .42876(11) .0474(4) Uani d . 1 . . C C15 1.0528(3) -.1465(3) .38811(14) .0629(5) Uani d . 1 . . C O2 .8360(2) -.0992(2) .49450(8) .0657(4) Uani d . 1 . . O C21 -.0772(2) .5067(2) .30683(9) .0396(3) Uani d . 1 . . C C22 -.0789(3) .4588(2) .38513(10) .0468(4) Uani d . 1 . . C C23 -.2270(3) .5385(3) .42935(11) .0595(5) Uani d . 1 . . C C24 -.3752(3) .6645(3) .39612(14) .0663(6) Uani d . 1 . . C C25 -.3776(3) .7108(3) .31936(14) .0629(5) Uani d . 1 . . C C26 -.2297(3) .6321(2) .27504(11) .0514(4) Uani d . 1 . . C C31 .0226(3) .2757(2) .16461(9) .0398(3) Uani d . 1 . . C C32 -.0930(3) .1661(2) .19417(11) .0494(4) Uani d . 1 . . C C33 -.1778(3) .0911(3) .14716(14) .0603(5) Uani d . 1 . . C C34 -.1504(4) .1266(3) .07075(13) .0649(6) Uani d . 1 . . C C35 -.0378(4) .2374(3) .04007(12) .0653(6) Uani d . 1 . . C C36 .0476(3) .3104(2) .08670(10) .0523(4) Uani d . 1 . . C C41 .2995(3) .5622(2) .17110(9) .0417(3) Uani d . 1 . . C C42 .2408(3) .7244(2) .17397(11) .0520(4) Uani d . 1 . . C C43 .3393(4) .8353(3) .13135(14) .0639(5) Uani d . 1 . . C C44 .4985(4) .7847(3) .08563(14) .0664(6) Uani d . 1 . . C C45 .5611(4) .6241(3) .08160(13) .0673(6) Uani d . 1 . . C C46 .4612(3) .5139(3) .12396(11) .0556(5) Uani d . 1 . . C H11A .2943 .1417 .3445 .056 Uiso calc R 1 . . H H11B .4598 .1475 .2805 .056 Uiso calc R 1 . . H H12A .5711 .3414 .3248 .056 Uiso calc R 1 . . H H12B .3885 .3647 .3816 .056 Uiso calc R 1 . . H H13A .6568 .2205 .4521 .063 Uiso calc R 1 . . H H13B .5226 .0983 .4482 .063 Uiso calc R 1 . . H H15A 1.0405 -.1064 .3348 .094 Uiso calc PR .50 . . H H15B 1.0559 -.2594 .3982 .094 Uiso calc PR .50 . . H H15C 1.1746 -.1290 .4050 .094 Uiso calc PR .50 . . H H15D 1.1402 -.2234 .4239 .094 Uiso calc PR .50 . . H H15E 1.1248 -.0705 .3605 .094 Uiso calc PR .50 . . H H15F 1.0061 -.2009 .3537 .094 Uiso calc PR .50 . . H H22 .0196 .3730 .4079 .056 Uiso calc R 1 . . H H23 -.2262 .5068 .4816 .071 Uiso calc R 1 . . H H24 -.4735 .7179 .4260 .080 Uiso calc R 1 . . H H25 -.4784 .7950 .2969 .075 Uiso calc R 1 . . H H26 -.2329 .6641 .2228 .062 Uiso calc R 1 . . H H32 -.1143 .1424 .2461 .059 Uiso calc R 1 . . H H33 -.2532 .0165 .1679 .072 Uiso calc R 1 . . H H34 -.2072 .0766 .0394 .078 Uiso calc R 1 . . H H35 -.0198 .2625 -.0120 .078 Uiso calc R 1 . . H H36 .1234 .3844 .0656 .063 Uiso calc R 1 . . H H42 .1329 .7598 .2052 .062 Uiso calc R 1 . . H H43 .2971 .9436 .1339 .077 Uiso calc R 1 . . H H44 .5649 .8587 .0571 .080 Uiso calc R 1 . . H H45 .6699 .5897 .0506 .081 Uiso calc R 1 . . H H46 .5033 .4059 .1207 .067 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 .04140(7) .03780(7) .03371(7) -.00501(5) .00004(4) -.00823(4) C11 .0485(9) .0382(8) .0502(9) -.0059(7) -.0034(7) -.0045(7) C12 .0421(9) .0471(9) .0499(9) -.0082(7) -.0019(7) -.0067(7) C13 .0440(9) .0696(13) .0393(9) -.0047(9) .0023(7) -.0079(8) O1 .0439(7) .0591(8) .0363(6) -.0036(6) .0008(5) .0001(5) C14 .0429(9) .0517(10) .0475(9) -.0149(8) -.0088(7) -.0013(8) C15 .0499(11) .0614(13) .0727(14) -.0056(9) -.0034(10) -.0088(10) O2 .0639(9) .0778(11) .0466(8) -.0148(8) -.0073(6) .0109(7) C21 .0394(8) .0438(8) .0379(8) -.0103(7) .0004(6) -.0123(6) C22 .0446(9) .0567(10) .0400(9) -.0126(8) .0001(7) -.0097(7) C23 .0536(11) .0878(16) .0431(10) -.0219(11) .0096(8) -.0225(10) C24 .0460(11) .0879(16) .0716(14) -.0086(11) .0117(10) -.0427(13) C25 .0456(10) .0653(13) .0750(14) .0048(9) -.0061(10) -.0254(11) C26 .0484(10) .0575(11) .0459(9) -.0034(8) -.0067(7) -.0125(8) C31 .0442(8) .0388(8) .0342(7) -.0032(7) -.0012(6) -.0090(6) C32 .0547(10) .0509(10) .0415(9) -.0115(8) .0024(7) -.0076(7) C33 .0592(12) .0547(12) .0714(13) -.0188(10) -.0024(10) -.0146(10) C34 .0716(14) .0640(13) .0644(13) -.0097(11) -.0175(11) -.0257(11) C35 .0893(16) .0700(14) .0367(9) -.0130(12) -.0076(10) -.0141(9) C36 .0698(12) .0504(10) .0370(8) -.0157(9) .0014(8) -.0067(7) C41 .0440(9) .0407(8) .0380(8) -.0065(7) -.0018(6) -.0047(6) C42 .0542(11) .0459(10) .0537(10) -.0069(8) .0024(8) -.0100(8) C43 .0697(14) .0457(10) .0728(14) -.0128(10) -.0096(11) .0005(10) C44 .0622(13) .0692(14) .0634(13) -.0259(11) -.0086(10) .0143(11) C45 .0534(12) .0812(16) .0597(12) -.0136(11) .0137(9) -.0011(11) C46 .0510(11) .0532(11) .0556(11) -.0016(8) .0084(8) -.0085(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 C11 . 2.150(2) no Sn1 C21 . 2.143(2) no Sn1 C31 . 2.145(2) no Sn1 C41 . 2.140(2) no C11 C12 . 1.517(2) no C12 C13 . 1.510(3) no C13 O1 . 1.444(2) no O1 C14 . 1.333(2) no C14 O2 . 1.205(2) no C14 C15 . 1.485(3) no C21 C22 . 1.395(2) no C21 C26 . 1.385(3) no C22 C23 . 1.389(3) no C23 C24 . 1.379(4) no C24 C25 . 1.367(3) no C25 C26 . 1.386(3) no C31 C32 . 1.386(3) no C31 C36 . 1.388(2) no C32 C33 . 1.392(3) no C33 C34 . 1.365(3) no C34 C35 . 1.383(4) no C35 C36 . 1.378(3) no C41 C42 . 1.386(3) no C41 C46 . 1.388(3) no C42 C43 . 1.388(3) no C43 C44 . 1.365(4) no C44 C45 . 1.379(4) no C45 C46 . 1.388(3) no