#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010353.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_2010353 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 67 _journal_page_last 70 _publ_section_title ; Tris(triphenyltin)borate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Ferguson, George' 'Spalding, Trevor R.' "O'Dowd, Anna T." _chemical_name_common Tris(triphenyltin)borate _chemical_formula_moiety 'C54 H45 B O3 Sn3 ' _chemical_formula_sum 'C54 H45 B O3 Sn3' _[local]_cod_chemical_formula_sum_orig 'C54 H45 B O3 Sn3 ' _chemical_formula_structural 'B(O Sn Ph3)3' _chemical_formula_weight 1108.8 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,1/2+y,1/2-z x,1/2-y,1/2+z _cell_length_a 16.866(2) _cell_length_b 14.9176(14) _cell_length_c 19.273(3) _cell_angle_alpha 90.0 _cell_angle_beta 98.022(12) _cell_angle_gamma 90.0 _cell_volume 4801.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.534 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs 0.030 _refine_ls_wR_factor_obs 0.039 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_type_symbol Sn1 0.199229(17) 0.092875(19) 0.144973(15) 0.04537(15) Uani ? . Sn Sn2 0.135468(18) 0.089166(19) 0.380115(15) 0.04762(16) Uani ? . Sn Sn3 0.319694(19) -0.14725(2) 0.299894(16) 0.05259(17) Uani ? . Sn O1 0.21876(17) -0.01961(18) 0.20142(14) 0.0515(16) Uani ? . O O2 0.15906(17) 0.06433(19) 0.28344(15) 0.0526(16) Uani ? . O O3 0.23234(18) -0.06748(19) 0.32025(15) 0.0554(16) Uani ? . O B1 0.2027(3) -0.0083(3) 0.2689(3) 0.049(3) Uani ? . B C11 0.2541(2) 0.0597(3) 0.0554(2) 0.047(2) Uani ? . C C12 0.2554(3) -0.0271(3) 0.0300(2) 0.060(3) Uani ? . C C13 0.2943(3) -0.0477(4) -0.0274(3) 0.078(3) Uani ? . C C14 0.3313(3) 0.0187(5) -0.0594(3) 0.086(4) Uani ? . C C15 0.3310(3) 0.1052(4) -0.0354(3) 0.079(4) Uani ? . C C16 0.2935(3) 0.1252(3) 0.0211(3) 0.064(3) Uani ? . C C21 0.2691(3) 0.1947(3) 0.2010(2) 0.050(2) Uani ? . C C22 0.3509(3) 0.1932(4) 0.2040(3) 0.079(4) Uani ? . C C23 0.3987(4) 0.2564(5) 0.2421(4) 0.104(5) Uani ? . C C24 0.3652(5) 0.3224(4) 0.2763(3) 0.093(4) Uani ? . C C25 0.2843(4) 0.3263(4) 0.2734(3) 0.083(4) Uani ? . C C26 0.2363(3) 0.2630(3) 0.2363(3) 0.065(3) Uani ? . C C31 0.0744(3) 0.1177(3) 0.1182(2) 0.049(2) Uani ? . C C32 0.0272(3) 0.1489(3) 0.1660(2) 0.062(3) Uani ? . C C33 -0.0531(3) 0.1666(4) 0.1446(3) 0.078(4) Uani ? . C C34 -0.0863(3) 0.1539(4) 0.0770(4) 0.083(4) Uani ? . C C35 -0.0411(4) 0.1221(4) 0.0290(3) 0.083(4) Uani ? . C C36 0.0394(3) 0.1047(3) 0.0492(3) 0.062(3) Uani ? . C C41 0.0820(3) 0.2190(3) 0.3665(2) 0.053(3) Uani ? . C C42 0.0033(3) 0.2325(4) 0.3379(3) 0.069(3) Uani ? . C C43 -0.0262(4) 0.3202(5) 0.3261(3) 0.093(4) Uani ? . C C44 0.0227(6) 0.3917(4) 0.3433(4) 0.101(5) Uani ? . C C45 0.0993(5) 0.3790(4) 0.3726(4) 0.090(5) Uani ? . C C46 0.1289(3) 0.2938(3) 0.3838(3) 0.072(3) Uani ? . C C51 0.0573(3) -0.0150(3) 0.4000(2) 0.055(2) Uani ? . C C52 -0.0090(4) -0.0334(4) 0.3528(3) 0.087(4) Uani ? . C C53 -0.0617(4) -0.1004(5) 0.3664(5) 0.122(6) Uani ? . C C54 -0.0481(5) -0.1488(4) 0.4266(7) 0.130(8) Uani ? . C C55 0.0176(6) -0.1324(4) 0.4729(4) 0.107(5) Uani ? . C C56 0.0696(4) -0.0661(3) 0.4604(3) 0.077(3) Uani ? . C C61 0.2467(3) 0.0980(3) 0.4457(3) 0.060(3) Uani ? . C C62 0.3159(3) 0.1110(4) 0.4168(3) 0.081(4) Uani ? . C C63 0.3886(4) 0.1186(6) 0.4582(5) 0.121(6) Uani ? . C C64 0.3938(5) 0.1139(5) 0.5289(6) 0.133(7) Uani ? . C C65 0.3263(5) 0.1009(5) 0.5595(4) 0.116(5) Uani ? . C C66 0.2529(4) 0.0941(4) 0.5179(3) 0.083(4) Uani ? . C C71 0.3669(3) -0.1933(3) 0.4021(3) 0.061(3) Uani ? . C C72 0.3426(4) -0.1598(5) 0.4613(3) 0.094(4) Uani ? . C C73 0.3766(5) -0.1899(7) 0.5271(4) 0.125(6) Uani ? . C C74 0.4338(5) -0.2565(7) 0.5324(5) 0.126(6) Uani ? . C C75 0.4579(5) -0.2899(5) 0.4744(5) 0.117(6) Uani ? . C C76 0.4255(3) -0.2588(4) 0.4103(3) 0.084(4) Uani ? . C C81 0.4078(3) -0.0704(3) 0.2579(3) 0.057(3) Uani ? . C C82 0.4648(3) -0.0244(4) 0.3027(3) 0.080(3) Uani ? . C C83 0.5231(4) 0.0279(4) 0.2777(4) 0.098(5) Uani ? . C C84 0.5244(4) 0.0339(4) 0.2073(5) 0.094(5) Uani ? . C C85 0.4690(4) -0.0104(4) 0.1619(3) 0.086(4) Uani ? . C C86 0.4116(3) -0.0626(4) 0.1871(3) 0.072(3) Uani ? . C C91 0.2700(3) -0.2560(3) 0.2376(3) 0.062(3) Uani ? . C C92 0.2418(4) -0.2472(5) 0.1672(3) 0.099(5) Uani ? . C C93 0.2087(5) -0.3182(6) 0.1281(4) 0.122(6) Uani ? . C C94 0.2033(5) -0.3988(6) 0.1575(5) 0.116(6) Uani ? . C C95 0.2283(5) -0.4100(5) 0.2269(6) 0.133(7) Uani ? . C C96 0.2613(4) -0.3376(4) 0.2663(4) 0.098(4) Uani ? . C H12 0.228 -0.073 0.052 0.0704 Uiso ? . H H13 0.298 -0.108 -0.043 0.0886 Uiso ? . H H14 0.355 0.005 -0.100 0.0977 Uiso ? . H H15 0.358 0.150 -0.058 0.0899 Uiso ? . H H16 0.293 0.185 0.037 0.0737 Uiso ? . H H22 0.373 0.147 0.179 0.0893 Uiso ? . H H23 0.455 0.254 0.246 0.1149 Uiso ? . H H24 0.396 0.366 0.303 0.1036 Uiso ? . H H25 0.262 0.375 0.296 0.0929 Uiso ? . H H26 0.180 0.265 0.235 0.0754 Uiso ? . H H32 0.050 0.160 0.213 0.0726 Uiso ? . H H33 -0.086 0.186 0.178 0.0883 Uiso ? . H H34 -0.141 0.167 0.063 0.0915 Uiso ? . H H35 -0.066 0.112 -0.018 0.0901 Uiso ? . H H36 0.070 0.084 0.015 0.0712 Uiso ? . H H42 -0.030 0.181 0.327 0.0790 Uiso ? . H H43 -0.080 0.329 0.306 0.1028 Uiso ? . H H44 0.003 0.451 0.333 0.1141 Uiso ? . H H45 0.130 0.431 0.386 0.1008 Uiso ? . H H46 0.184 0.286 0.403 0.0825 Uiso ? . H H52 -0.019 -0.001 0.310 0.0945 Uiso ? . H H53 -0.107 -0.116 0.334 0.1295 Uiso ? . H H54 -0.086 -0.193 0.436 0.1461 Uiso ? . H H55 0.024 -0.167 0.515 0.1230 Uiso ? . H H56 0.117 -0.057 0.493 0.0888 Uiso ? . H H62 0.313 0.116 0.367 0.0901 Uiso ? . H H63 0.437 0.125 0.438 0.1289 Uiso ? . H H64 0.444 0.119 0.558 0.1343 Uiso ? . H H65 0.330 0.099 0.609 0.1198 Uiso ? . H H66 0.205 0.086 0.538 0.0921 Uiso ? . H H72 0.302 -0.115 0.457 0.1042 Uiso ? . H H73 0.361 -0.166 0.569 0.1335 Uiso ? . H H74 0.455 -0.279 0.577 0.1310 Uiso ? . H H75 0.500 -0.333 0.480 0.1213 Uiso ? . H H76 0.442 -0.284 0.369 0.0919 Uiso ? . H H82 0.463 -0.028 0.352 0.0896 Uiso ? . H H83 0.563 0.058 0.308 0.1070 Uiso ? . H H84 0.563 0.071 0.190 0.1065 Uiso ? . H H85 0.472 -0.005 0.113 0.0990 Uiso ? . H H86 0.373 -0.093 0.155 0.0824 Uiso ? . H H92 0.246 -0.190 0.146 0.1101 Uiso ? . H H93 0.187 -0.310 0.080 0.1329 Uiso ? . H H94 0.182 -0.448 0.130 0.1256 Uiso ? . H H95 0.224 -0.468 0.247 0.1400 Uiso ? . H H96 0.275 -0.345 0.315 0.1055 Uiso ? . 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 _atom_site_aniso_type_symbol Sn1 0.0509(2) 0.0427(2) 0.0431(2) 0.00082(13) 0.00877(12) -0.00113(13) Sn Sn2 0.0522(2) 0.0471(2) 0.0439(2) 0.00367(14) 0.00784(13) 0.00222(13) Sn Sn3 0.0553(2) 0.0466(2) 0.0560(2) 0.00557(15) 0.00767(14) 0.00493(15) Sn O1 0.0636(18) 0.0446(16) 0.0480(17) 0.0064(14) 0.0140(14) 0.0013(13) O O2 0.0640(19) 0.0480(16) 0.0479(16) 0.0147(14) 0.0154(14) 0.0031(13) O O3 0.0614(19) 0.0527(17) 0.0541(18) 0.0129(15) 0.0147(15) 0.0099(14) O B1 0.049(3) 0.045(3) 0.053(3) 0.001(2) 0.010(2) 0.005(2) B C11 0.049(2) 0.054(2) 0.038(2) 0.001(2) 0.0012(19) -0.0010(19) C C12 0.066(3) 0.063(3) 0.052(3) 0.001(2) 0.009(2) -0.005(2) C C13 0.089(4) 0.081(4) 0.067(3) 0.013(3) 0.016(3) -0.023(3) C C14 0.076(4) 0.130(6) 0.058(3) 0.011(4) 0.024(3) -0.007(4) C C15 0.072(4) 0.108(5) 0.059(3) -0.010(3) 0.018(3) 0.014(3) C C16 0.072(3) 0.065(3) 0.055(3) -0.007(3) 0.011(2) 0.007(2) C C21 0.054(3) 0.046(2) 0.048(2) -0.002(2) 0.004(2) -0.002(2) C C22 0.067(3) 0.077(4) 0.094(4) -0.007(3) 0.018(3) -0.027(3) C C23 0.068(4) 0.132(6) 0.115(5) -0.040(4) 0.017(4) -0.040(5) C C24 0.117(5) 0.078(4) 0.085(4) -0.049(4) 0.016(4) -0.020(3) C C25 0.116(5) 0.056(3) 0.077(4) -0.013(3) 0.014(4) -0.018(3) C C26 0.076(3) 0.055(3) 0.066(3) 0.005(3) 0.010(3) -0.006(2) C C31 0.050(2) 0.044(2) 0.050(3) -0.0033(19) 0.002(2) 0.0071(19) C C32 0.059(3) 0.072(3) 0.056(3) -0.001(3) 0.013(2) -0.007(2) C C33 0.057(3) 0.094(4) 0.083(4) 0.007(3) 0.017(3) 0.002(3) C C34 0.052(3) 0.087(4) 0.105(5) 0.004(3) -0.007(3) 0.000(4) C C35 0.072(4) 0.089(4) 0.079(4) 0.002(3) -0.022(3) -0.017(3) C C36 0.065(3) 0.060(3) 0.058(3) 0.003(2) 0.000(2) -0.009(2) C C41 0.065(3) 0.049(2) 0.048(3) 0.003(2) 0.019(2) -0.001(2) C C42 0.069(3) 0.068(3) 0.070(3) 0.012(3) 0.013(3) -0.003(3) C C43 0.099(5) 0.090(5) 0.089(5) 0.048(4) 0.010(4) 0.007(4) C C44 0.163(7) 0.056(4) 0.093(5) 0.039(4) 0.047(5) 0.006(3) C C45 0.125(6) 0.053(3) 0.095(5) 0.003(4) 0.023(4) -0.008(3) C C46 0.085(4) 0.060(3) 0.073(3) 0.004(3) 0.015(3) -0.008(3) C C51 0.066(3) 0.044(2) 0.057(3) 0.004(2) 0.018(2) -0.006(2) C C52 0.085(4) 0.066(4) 0.102(5) -0.005(3) -0.010(3) -0.007(3) C C53 0.091(5) 0.068(4) 0.200(9) -0.020(4) -0.006(5) -0.026(5) C C54 0.105(6) 0.045(4) 0.259(12) -0.020(4) 0.085(7) -0.030(5) C C55 0.162(7) 0.052(4) 0.125(6) -0.010(4) 0.085(6) 0.003(4) C C56 0.108(4) 0.059(3) 0.070(4) -0.008(3) 0.028(3) 0.000(3) C C61 0.060(3) 0.054(3) 0.064(3) -0.001(2) -0.002(2) 0.002(2) C C62 0.066(4) 0.089(4) 0.086(4) -0.012(3) 0.001(3) -0.002(3) C C63 0.067(4) 0.140(7) 0.150(8) -0.023(4) -0.010(5) -0.003(6) C C64 0.101(6) 0.108(6) 0.165(9) -0.032(5) -0.068(6) 0.022(6) C C65 0.131(6) 0.114(6) 0.084(5) -0.027(5) -0.047(5) 0.014(4) C C66 0.092(4) 0.086(4) 0.069(4) -0.009(3) -0.002(3) 0.003(3) C C71 0.062(3) 0.051(3) 0.068(3) -0.001(2) -0.002(2) 0.016(2) C C72 0.086(4) 0.124(6) 0.073(4) 0.017(4) 0.012(3) 0.020(4) C C73 0.113(6) 0.195(9) 0.062(4) -0.025(6) -0.003(4) 0.018(5) C C74 0.109(6) 0.144(8) 0.110(6) -0.048(6) -0.042(5) 0.080(6) C C75 0.102(6) 0.093(5) 0.139(7) -0.010(4) -0.043(6) 0.050(5) C C76 0.073(4) 0.062(3) 0.112(5) 0.003(3) -0.014(3) 0.003(3) C C81 0.050(3) 0.053(3) 0.068(3) 0.005(2) 0.009(2) 0.005(2) C C82 0.077(4) 0.078(4) 0.083(4) -0.001(3) 0.010(3) 0.003(3) C C83 0.066(4) 0.083(4) 0.142(6) -0.014(3) 0.006(4) -0.002(4) C C84 0.073(4) 0.067(4) 0.150(7) 0.002(3) 0.046(4) 0.022(4) C C85 0.077(4) 0.091(4) 0.099(5) 0.020(3) 0.042(3) 0.026(4) C C86 0.065(3) 0.078(4) 0.074(4) 0.015(3) 0.014(3) 0.008(3) C C91 0.056(3) 0.056(3) 0.074(3) 0.003(2) 0.011(2) -0.009(3) C C92 0.127(5) 0.091(4) 0.083(4) -0.037(4) 0.021(4) -0.010(4) C C93 0.142(7) 0.140(7) 0.087(5) -0.058(6) 0.021(4) -0.036(5) C C94 0.105(6) 0.093(6) 0.148(8) -0.017(4) 0.015(5) -0.047(6) C C95 0.139(7) 0.060(4) 0.191(10) -0.018(4) -0.012(7) 0.001(5) C C96 0.110(5) 0.062(4) 0.115(5) -0.008(3) -0.014(4) 0.008(4) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 O1 . . 2.002(3) yes Sn1 C11 . . 2.129(4) yes Sn1 C21 . . 2.123(4) yes Sn1 C31 . . 2.128(4) yes Sn2 O2 . . 1.993(3) yes Sn2 C41 . . 2.137(4) yes Sn2 C51 . . 2.108(4) yes Sn2 C61 . . 2.115(5) yes Sn3 O3 . . 1.975(3) yes Sn3 C71 . . 2.133(5) yes Sn3 C81 . . 2.124(5) yes Sn3 C91 . . 2.120(5) yes O1 B1 . . 1.376(6) yes O2 B1 . . 1.361(6) yes O3 B1 . . 1.367(6) yes C11 C12 . . 1.385(6) no C11 C16 . . 1.398(6) no C12 C13 . . 1.397(7) no C13 C14 . . 1.363(10) no C14 C15 . . 1.370(10) no C15 C16 . . 1.368(8) no C21 C22 . . 1.374(7) no C21 C26 . . 1.381(6) no C22 C23 . . 1.384(8) no C23 C24 . . 1.350(10) no C24 C25 . . 1.359(11) no C25 C26 . . 1.376(8) no C31 C32 . . 1.379(6) no C31 C36 . . 1.392(6) no C32 C33 . . 1.386(7) no C33 C34 . . 1.357(9) no C34 C35 . . 1.365(9) no C35 C36 . . 1.383(8) no C41 C42 . . 1.379(7) no C41 C46 . . 1.382(7) no C42 C43 . . 1.408(8) no C43 C44 . . 1.360(12) no C44 C45 . . 1.350(12) no C45 C46 . . 1.370(8) no C51 C52 . . 1.368(8) no C51 C56 . . 1.383(7) no C52 C53 . . 1.385(10) no C53 C54 . . 1.359(16) no C54 C55 . . 1.344(16) no C55 C56 . . 1.365(9) no C61 C62 . . 1.375(8) no C61 C66 . . 1.382(8) no C62 C63 . . 1.371(9) no C63 C64 . . 1.355(16) no C64 C65 . . 1.369(15) no C65 C66 . . 1.382(9) no C71 C72 . . 1.359(9) no C71 C76 . . 1.383(7) no C72 C73 . . 1.392(10) no C73 C74 . . 1.379(16) no C74 C75 . . 1.338(17) no C75 C76 . . 1.360(10) no C81 C82 . . 1.382(8) no C81 C86 . . 1.379(7) no C82 C83 . . 1.393(9) no C83 C84 . . 1.363(12) no C84 C85 . . 1.360(11) no C85 C86 . . 1.382(8) no C91 C92 . . 1.381(9) no C91 C96 . . 1.352(8) no C92 C93 . . 1.374(10) no C93 C94 . . 1.338(14) no C94 C95 . . 1.354(15) no C95 C96 . . 1.391(10) no