data_2006366 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1031 _journal_page_last 1034 _publ_section_title ; {Tris[N-(salicylidene)-2-aminoethyl]amine}tin(IV) Iodide Acetonitrile Solvate ; loop_ _publ_author_name 'Watson, Suzanne' 'Errington, William' 'Fenn, David' 'Moore, Peter' 'Wallbridge, Malcolm G.H.' _chemical_formula_sum 'C28 H28.50 I N4.50 O3 Sn' _chemical_formula_iupac '[Sn (C27 H27 N4 O3)] I , 0.5C H3 C N' _chemical_formula_weight 721.64 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.45870(10) _cell_length_b 14.9163(3) _cell_length_c 17.8510(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.1180(10) _cell_angle_gamma 90.00 _cell_volume 5691.0(2) _cell_formula_units_Z 8 _cell_measurement_temperature 220(2) _exptl_crystal_density_diffrn 1.684 _diffrn_ambient_temperature 220(2) _refine_ls_R_factor_obs .0369 _refine_ls_wR_factor_obs .0788 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_occupancy _atom_site_disorder_group _atom_site_type_symbol I1 -.25108(2) 1.49780(3) -.83662(2) .05020(13) Uani d . 1 . I I2 .12115(2) .60267(3) .25947(2) .05127(13) Uani d . 1 . I Sn1 -.36046(2) 1.31201(3) -.52791(2) .03717(12) Uani d . 1 . Sn Sn2 .09886(2) 1.25243(2) -.56490(2) .03263(11) Uani d . 1 . Sn O11 -.4378(2) 1.3246(3) -.6039(2) .0547(11) Uani d . 1 . O O12 -.4111(2) 1.2901(3) -.4379(2) .0480(10) Uani d . 1 . O O13 -.3728(2) 1.4441(3) -.5045(2) .0612(12) Uani d . 1 . O N11 -.3837(2) 1.1694(3) -.5391(3) .0477(13) Uani d . 1 . N N12 -.2611(2) 1.2144(3) -.5551(3) .0458(12) Uani d . 1 . N N13 -.2836(2) 1.3307(3) -.4395(3) .0427(12) Uani d . 1 . N N14 -.3181(2) 1.3603(3) -.6267(3) .0388(11) Uani d . 1 . N C101 -.4897(3) 1.2778(6) -.6136(3) .056(2) Uani d D 1 . C C102 -.5424(3) 1.3166(6) -.6528(4) .072(2) Uani d D 1 . C H102 -.5401(3) 1.3760(6) -.6699(4) .086 Uiso calc R 1 . H C103 -.5970(4) 1.2700(9) -.6668(5) .098(3) Uani d D 1 . C H103 -.6315(4) 1.2966(9) -.6943(5) .118 Uiso calc R 1 . H C104 -.6013(4) 1.1826(9) -.6399(5) .097(4) Uani d D 1 . C H104 -.6394(4) 1.1515(9) -.6475(5) .117 Uiso calc R 1 . H C105 -.5508(4) 1.1420(6) -.6026(4) .080(3) Uani d D 1 . C H105 -.5539(4) 1.0825(6) -.5861(4) .096 Uiso calc R 1 . H C106 -.4935(3) 1.1890(5) -.5886(4) .056(2) Uani d D 1 . C C107 -.4413(3) 1.1400(5) -.5567(3) .059(2) Uani d . 1 . C H107 -.4485(3) 1.0792(5) -.5468(3) .071 Uiso calc R 1 . H C108 -.3346(3) 1.1064(5) -.5130(4) .064(2) Uani d . 1 . C H10A -.3501(3) 1.0447(5) -.5180(4) .077 Uiso calc R 1 . H H10B -.3209(3) 1.1175(5) -.4599(4) .077 Uiso calc R 1 . H C109 -.2810(3) 1.1204(4) -.5609(4) .055(2) Uani d . 1 . C H10C -.2460(3) 1.0811(4) -.5437(4) .065 Uiso calc R 1 . H H10D -.2943(3) 1.1056(4) -.6134(4) .065 Uiso calc R 1 . H C110 -.2135(3) 1.2276(5) -.4909(4) .059(2) Uani d . 1 . C H11A -.1716(3) 1.2186(5) -.5072(4) .071 Uiso calc R 1 . H H11B -.2198(3) 1.1839(5) -.4513(4) .071 Uiso calc R 1 . H C111 -.2195(3) 1.3208(5) -.4612(4) .058(2) Uani d . 1 . C H11C -.1891(3) 1.3305(5) -.4176(4) .069 Uiso calc R 1 . H H11D -.2115(3) 1.3648(5) -.5000(4) .069 Uiso calc R 1 . H C112 -.2919(3) 1.3614(4) -.3743(3) .049(2) Uani d . 1 . C H112 -.2555(3) 1.3782(4) -.3443(3) .059 Uiso calc R 1 . H C113 -.3501(3) 1.3735(4) -.3413(3) .0406(14) Uani d D 1 . C C114 -.3498(3) 1.4199(4) -.2733(3) .054(2) Uani d D 1 . C H114 -.3118(3) 1.4425(4) -.2505(3) .065 Uiso calc R 1 . H C115 -.4036(3) 1.4334(5) -.2391(4) .059(2) Uani d D 1 . C H115 -.4027(3) 1.4667(5) -.1943(4) .071 Uiso calc R 1 . H C116 -.4586(3) 1.3981(5) -.2705(4) .059(2) Uani d D 1 . C H116 -.4955(3) 1.4060(5) -.2466(4) .071 Uiso calc R 1 . H C117 -.4604(3) 1.3516(5) -.3362(4) .058(2) Uani d D 1 . C H117 -.4987(3) 1.3275(5) -.3565(4) .070 Uiso calc R 1 . H C118 -.4063(3) 1.3382(4) -.3749(3) .0413(14) Uani d D 1 . C C119 -.2384(3) 1.2484(4) -.6261(4) .052(2) Uani d . 1 . C H11E -.2215(3) 1.1986(4) -.6539(4) .063 Uiso calc R 1 . H H11F -.2048(3) 1.2921(4) -.6145(4) .063 Uiso calc R 1 . H C120 -.2914(3) 1.2917(4) -.6733(3) .0452(15) Uani d . 1 . C H12A -.2761(3) 1.3192(4) -.7180(3) .054 Uiso calc R 1 . H H12B -.3232(3) 1.2470(4) -.6895(3) .054 Uiso calc R 1 . H C121 -.3212(3) 1.4424(4) -.6508(3) .0403(14) Uani d . 1 . C H121 -.3045(3) 1.4532(4) -.6969(3) .048 Uiso calc R 1 . H C122 -.3469(2) 1.5184(4) -.6161(3) .0382(13) Uani d D 1 . C C123 -.3464(3) 1.5999(4) -.6563(4) .056(2) Uani d D 1 . C H123 -.3297(3) 1.6017(4) -.7032(4) .067 Uiso calc R 1 . H C124 -.3702(3) 1.6767(5) -.6272(4) .066(2) Uani d D 1 . C H124 -.3702(3) 1.7307(5) -.6542(4) .079 Uiso calc R 1 . H C125 -.3944(3) 1.6739(5) -.5578(4) .064(2) Uani d D 1 . C H125 -.4105(3) 1.7266(5) -.5380(4) .077 Uiso calc R 1 . H C126 -.3951(3) 1.5962(4) -.5176(4) .056(2) Uani d D 1 . C H126 -.4118(3) 1.5961(4) -.4706(4) .067 Uiso calc R 1 . H C127 -.3714(3) 1.5164(4) -.5454(3) .0461(15) Uani d D 1 . C O21 .1226(2) 1.1480(2) -.4937(2) .0389(9) Uani d . 1 . O O22 .0225(2) 1.2729(2) -.5056(2) .0371(9) Uani d . 1 . O O23 .1474(2) 1.3356(2) -.4889(2) .0436(10) Uani d . 1 . O N21 .1944(2) 1.2358(3) -.5974(3) .0392(11) Uani d . 1 . N N22 .1022(2) 1.2517(3) -.7164(3) .0403(11) Uani d . 1 . N N23 .0408(2) 1.1449(3) -.6194(2) .0340(10) Uani d . 1 . N N24 .0645(2) 1.3787(3) -.6160(2) .0353(11) Uani d . 1 . N C201 .1774(2) 1.1335(3) -.4552(3) .0311(12) Uani d D 1 . C C202 .1784(2) 1.0879(3) -.3861(3) .0350(13) Uani d D 1 . C H202 .1407(2) 1.0684(3) -.3685(3) .042 Uiso calc R 1 . H C203 .2336(3) 1.0715(4) -.3443(3) .0445(15) Uani d D 1 . C H203 .2332(3) 1.0423(4) -.2977(3) .053 Uiso calc R 1 . H C204 .2906(3) 1.0972(4) -.3694(4) .050(2) Uani d D 1 . C H204 .3283(3) 1.0877(4) -.3395(4) .060 Uiso calc R 1 . H C205 .2904(3) 1.1369(4) -.4389(3) .0444(15) Uani d D 1 . C H205 .3287(3) 1.1509(4) -.4578(3) .053 Uiso calc R 1 . H C206 .2344(2) 1.1571(3) -.4824(3) .0356(13) Uani d D 1 . C C207 .2390(3) 1.2010(4) -.5531(3) .0417(14) Uani d . 1 . C H207 .2793(3) 1.2050(4) -.5694(3) .050 Uiso calc R 1 . H C208 .2096(3) 1.2751(5) -.6690(3) .050(2) Uani d . 1 . C H20A .2534(3) 1.2631(5) -.6769(3) .060 Uiso calc R 1 . H H20B .2035(3) 1.3402(5) -.6681(3) .060 Uiso calc R 1 . H C209 .1682(3) 1.2351(4) -.7304(3) .049(2) Uani d . 1 . C H20C .1759(3) 1.1705(4) -.7329(3) .058 Uiso calc R 1 . H H20D .1768(3) 1.2618(4) -.7786(3) .058 Uiso calc R 1 . H C210 .0605(3) 1.1799(4) -.7466(3) .0459(15) Uani d . 1 . C H21A .0749(3) 1.1565(4) -.7934(3) .055 Uiso calc R 1 . H H21B .0179(3) 1.2030(4) -.7574(3) .055 Uiso calc R 1 . H C211 .0611(3) 1.1065(4) -.6886(3) .0416(14) Uani d . 1 . C H21C .0329(3) 1.0579(4) -.7066(3) .050 Uiso calc R 1 . H H21D .1034(3) 1.0818(4) -.6791(3) .050 Uiso calc R 1 . H C212 -.0030(2) 1.1060(4) -.5870(3) .0343(13) Uani d . 1 . C H212 -.0207(2) 1.0549(4) -.6113(3) .041 Uiso calc R 1 . H C213 -.0283(2) 1.1312(4) -.5184(3) .0344(13) Uani d D 1 . C C214 -.0703(2) 1.0699(4) -.4884(3) .0426(15) Uani d D 1 . C H214 -.0804(2) 1.0164(4) -.5145(3) .051 Uiso calc R 1 . H C215 -.0964(3) 1.0864(4) -.4231(4) .050(2) Uani d D 1 . C H215 -.1237(3) 1.0445(4) -.4042(4) .060 Uiso calc R 1 . H C216 -.0822(3) 1.1662(5) -.3844(4) .050(2) Uani d D 1 . C H216 -.0997(3) 1.1780(5) -.3390(4) .060 Uiso calc R 1 . H C217 -.0425(3) 1.2275(4) -.4129(3) .0421(14) Uani d D 1 . C H217 -.0340(3) 1.2816(4) -.3869(3) .050 Uiso calc R 1 . H C218 -.0144(2) 1.2112(4) -.4797(3) .0328(12) Uani d D 1 . C C219 .0800(3) 1.3409(4) -.7438(3) .0440(14) Uani d . 1 . C H21E .0606(3) 1.3361(4) -.7955(3) .053 Uiso calc R 1 . H H21F .1153(3) 1.3826(4) -.7434(3) .053 Uiso calc R 1 . H C220 .0329(3) 1.3750(4) -.6927(3) .0427(14) Uani d . 1 . C H22A .0181(3) 1.4347(4) -.7088(3) .051 Uiso calc R 1 . H H22B -.0032(3) 1.3345(4) -.6943(3) .051 Uiso calc R 1 . H C221 .0633(2) 1.4539(4) -.5802(3) .0373(13) Uani d . 1 . C H221 .0411(2) 1.5008(4) -.6056(3) .045 Uiso calc R 1 . H C222 .0916(2) 1.4744(4) -.5064(3) .0361(13) Uani d D 1 . C C223 .0784(2) 1.5582(4) -.4771(3) .0395(14) Uani d D 1 . C H223 .0517(2) 1.5976(4) -.5059(3) .047 Uiso calc R 1 . H C224 .1035(3) 1.5842(4) -.4073(4) .051(2) Uani d D 1 . C H224 .0930(3) 1.6402(4) -.3877(4) .062 Uiso calc R 1 . H C225 .1450(3) 1.5268(5) -.3652(4) .053(2) Uani d D 1 . C H225 .1629(3) 1.5445(5) -.3175(4) .064 Uiso calc R 1 . H C226 .1594(3) 1.4445(4) -.3939(3) .0459(15) Uani d D 1 . C H226 .1879(3) 1.4071(4) -.3659(3) .055 Uiso calc R 1 . H C227 .1322(2) 1.4152(4) -.4644(3) .0381(14) Uani d D 1 . C N1S .5326(4) .9071(5) .3925(4) .095(2) Uiso d . 1 . N C1S .4323(4) .8874(6) .3046(5) .087(3) Uiso d . 1 . C H1S1 .4081(14) .837(3) .321(2) .130 Uiso calc R 1 . H H1S2 .4435(4) .877(4) .2539(8) .130 Uiso calc R 1 . H H1S3 .4075(14) .9417(16) .305(3) .130 Uiso calc R 1 . H C2S .4884(4) .8974(5) .3547(5) .070(2) Uiso d . 1 . C 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 I1 .0507(2) .0588(3) .0425(2) -.0055(2) .0119(2) -.0032(2) I2 .0456(2) .0581(3) .0503(3) -.0076(2) .0053(2) -.0113(2) Sn1 .0385(2) .0425(2) .0302(2) -.0026(2) .0013(2) -.0013(2) Sn2 .0295(2) .0285(2) .0400(2) .0014(2) .0038(2) .0047(2) O11 .039(2) .082(3) .042(2) -.001(2) -.004(2) .011(2) O12 .044(2) .065(3) .036(2) -.016(2) .008(2) -.011(2) O13 .098(4) .049(3) .039(2) .014(2) .018(2) -.003(2) N11 .059(3) .045(3) .039(3) -.003(3) .005(2) -.002(2) N12 .052(3) .042(3) .043(3) .006(2) .000(2) -.003(2) N13 .036(3) .052(3) .040(3) .001(2) .004(2) -.011(2) N14 .039(3) .043(3) .034(3) .002(2) .005(2) -.006(2) C101 .037(4) .101(6) .031(3) -.008(4) .009(3) -.009(4) C102 .035(4) .134(7) .046(4) .006(4) .004(3) -.008(4) C103 .046(5) .178(11) .071(6) .006(6) .005(4) -.036(7) C104 .037(5) .179(11) .078(6) -.023(6) .020(4) -.064(7) C105 .065(5) .112(7) .068(5) -.024(5) .030(4) -.039(5) C106 .040(4) .090(6) .037(4) -.010(4) .008(3) -.021(4) C107 .075(5) .064(5) .040(4) -.024(4) .014(3) -.018(3) C108 .086(5) .046(4) .060(5) .008(4) .003(4) .000(3) C109 .066(4) .042(4) .054(4) .016(3) -.001(3) -.001(3) C110 .038(4) .081(5) .058(4) .018(3) -.005(3) -.008(4) C111 .037(3) .076(5) .059(4) .000(3) .001(3) -.022(4) C112 .040(3) .065(4) .041(4) -.004(3) -.004(3) -.006(3) C113 .036(3) .050(4) .035(3) .002(3) .001(3) -.003(3) C114 .062(4) .061(4) .038(4) -.008(3) .001(3) -.009(3) C115 .069(5) .070(5) .040(4) .003(4) .011(3) -.008(3) C116 .064(4) .079(5) .038(4) -.004(4) .017(3) -.003(4) C117 .046(4) .086(5) .043(4) -.012(4) .003(3) -.004(4) C118 .045(4) .046(4) .033(3) -.001(3) .008(3) .002(3) C119 .052(4) .049(4) .057(4) .008(3) .014(3) -.013(3) C120 .059(4) .041(3) .037(3) .001(3) .014(3) -.006(3) C121 .045(3) .041(4) .036(3) -.001(3) .008(3) .002(3) C122 .036(3) .037(3) .042(3) -.004(3) .002(3) -.003(3) C123 .060(4) .042(4) .068(5) -.005(3) .016(3) .005(3) C124 .076(5) .045(4) .076(5) -.001(4) .003(4) .010(4) C125 .070(5) .041(4) .081(5) .004(3) .004(4) -.017(4) C126 .071(5) .045(4) .051(4) .005(3) .002(3) -.012(3) C127 .050(4) .046(4) .041(4) .000(3) -.002(3) -.006(3) O21 .032(2) .040(2) .045(2) .000(2) .003(2) .012(2) O22 .037(2) .032(2) .044(2) -.001(2) .011(2) -.002(2) O23 .038(2) .033(2) .059(3) .003(2) -.005(2) .001(2) N21 .032(3) .042(3) .044(3) -.001(2) .008(2) .009(2) N22 .044(3) .038(3) .039(3) .003(2) .009(2) .008(2) N23 .034(3) .032(2) .035(3) .004(2) .002(2) .002(2) N24 .031(2) .038(3) .037(3) .006(2) .004(2) .006(2) C201 .032(3) .023(3) .039(3) .004(2) .005(2) -.004(2) C202 .033(3) .030(3) .041(3) .004(2) .001(3) -.003(3) C203 .058(4) .036(3) .038(3) .010(3) .001(3) .001(3) C204 .052(4) .041(4) .053(4) .002(3) -.011(3) -.001(3) C205 .033(3) .045(4) .054(4) -.002(3) -.004(3) .002(3) C206 .032(3) .026(3) .049(4) .000(2) .000(3) -.005(3) C207 .031(3) .043(4) .051(4) -.002(3) .006(3) -.002(3) C208 .035(3) .065(4) .052(4) .008(3) .013(3) .023(3) C209 .045(4) .056(4) .047(4) .010(3) .016(3) .019(3) C210 .053(4) .050(4) .035(3) .001(3) .010(3) .000(3) C211 .052(4) .034(3) .040(3) .003(3) .012(3) -.006(3) C212 .033(3) .032(3) .038(3) -.003(2) .002(3) .005(3) C213 .029(3) .033(3) .040(3) .003(2) .000(2) .005(3) C214 .032(3) .035(3) .062(4) .001(3) .006(3) .010(3) C215 .040(3) .050(4) .063(4) .006(3) .015(3) .029(3) C216 .046(4) .061(4) .045(4) .012(3) .013(3) .022(3) C217 .041(3) .052(4) .032(3) .009(3) .002(3) .007(3) C218 .027(3) .039(3) .031(3) .003(2) -.001(2) .003(3) C219 .049(4) .043(4) .038(3) .001(3) .000(3) .008(3) C220 .045(3) .035(3) .046(4) .005(3) -.002(3) .008(3) C221 .034(3) .031(3) .048(4) .003(2) .011(3) .007(3) C222 .030(3) .036(3) .043(3) -.001(2) .007(3) .002(3) C223 .036(3) .033(3) .050(4) .002(3) .011(3) .000(3) C224 .048(4) .042(4) .066(5) -.005(3) .017(3) -.009(3) C225 .044(4) .058(4) .058(4) -.010(3) .006(3) -.006(3) C226 .034(3) .051(4) .052(4) -.007(3) .002(3) .011(3) C227 .031(3) .035(3) .049(4) -.008(3) .007(3) .005(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 O13 . 2.036(4) y Sn1 O12 . 2.045(4) y Sn1 O11 . 2.055(4) y Sn1 N14 . 2.177(5) y Sn1 N11 . 2.191(5) y Sn1 N13 . 2.196(5) y Sn2 O21 . 2.046(4) y Sn2 O22 . 2.051(3) y Sn2 O23 . 2.052(4) y Sn2 N24 . 2.191(4) y Sn2 N21 . 2.193(4) y Sn2 N23 . 2.204(4) y O11 C101 . 1.314(7) ? O12 C118 . 1.330(7) ? O13 C127 . 1.305(7) ? N11 C107 . 1.323(8) ? N11 C108 . 1.456(8) ? N12 C109 . 1.467(8) ? N12 C110 . 1.479(8) ? N12 C119 . 1.487(8) ? N13 C112 . 1.278(7) ? N13 C111 . 1.471(7) ? N14 C121 . 1.298(7) ? N14 C120 . 1.467(7) ? C101 C102 . 1.400(9) ? C101 C106 . 1.403(10) ? C102 C103 . 1.367(12) ? C103 C104 . 1.394(14) ? C104 C105 . 1.363(13) ? C105 C106 . 1.417(10) ? C106 C107 . 1.413(10) ? C108 C109 . 1.509(9) ? C110 C111 . 1.497(9) ? C112 C113 . 1.439(8) ? C113 C114 . 1.397(8) ? C113 C118 . 1.401(8) ? C114 C115 . 1.368(9) ? C115 C116 . 1.367(9) ? C116 C117 . 1.359(9) ? C117 C118 . 1.417(8) ? C119 C120 . 1.500(9) ? C121 C122 . 1.427(8) ? C122 C127 . 1.408(8) ? C122 C123 . 1.412(8) ? C123 C124 . 1.375(9) ? C124 C125 . 1.385(10) ? C125 C126 . 1.365(10) ? C126 C127 . 1.403(8) ? O21 C201 . 1.326(6) ? O22 C218 . 1.324(6) ? O23 C227 . 1.317(7) ? N21 C207 . 1.294(7) ? N21 C208 . 1.470(7) ? N22 C210 . 1.468(7) ? N22 C209 . 1.480(7) ? N22 C219 . 1.482(7) ? N23 C212 . 1.285(6) ? N23 C211 . 1.463(7) ? N24 C221 . 1.292(7) ? N24 C220 . 1.475(7) ? C201 C206 . 1.401(7) ? C201 C202 . 1.407(7) ? C202 C203 . 1.365(8) ? C203 C204 . 1.393(8) ? C204 C205 . 1.375(8) ? C205 C206 . 1.404(7) ? C206 C207 . 1.434(8) ? C208 C209 . 1.474(9) ? C210 C211 . 1.506(8) ? C212 C213 . 1.433(7) ? C213 C218 . 1.399(8) ? C213 C214 . 1.421(7) ? C214 C215 . 1.359(8) ? C215 C216 . 1.396(9) ? C216 C217 . 1.378(8) ? C217 C218 . 1.406(7) ? C219 C220 . 1.509(8) ? C221 C222 . 1.434(8) ? C222 C223 . 1.394(8) ? C222 C227 . 1.408(8) ? C223 C224 . 1.369(9) ? C224 C225 . 1.405(9) ? C225 C226 . 1.375(9) ? C226 C227 . 1.409(8) ? N1S C2S . 1.123(9) ? C1S C2S . 1.443(11) ?