#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006408.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_2006408 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1059 _journal_page_last 1061 _publ_section_title ; Bis[aqua(chlorodifluoroacetato)triphenyltin--1,10-phenanthroline] ; loop_ _publ_author_name 'Ng, Seik Weng' _chemical_formula_moiety '[(C~6~H~5~)~3~(C~2~O~2~F~2~Cl)(H~2~O)(C~12~H~8~N~2~)Sn]~2~' _chemical_formula_sum 'C64 H50 Cl2 F4 N4 O6 Sn2' _chemical_formula_iupac '[Sn (C6 H5)3 (C2 Cl F2 O2)]~2~ (C12 H8 N2)2 (H2 O)2' _chemical_formula_weight 1355.36 _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 9.5150(10) _cell_length_b 12.2340(10) _cell_length_c 12.7870(10) _cell_angle_alpha 89.888(8) _cell_angle_beta 97.377(9) _cell_angle_gamma 90.290(9) _cell_volume 1476.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.525 _diffrn_ambient_temperature 298(2) _refine_ls_R_factor_obs .0557 _refine_ls_wR_factor_obs .1397 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 Sn1 .16317(3) .28275(2) .31985(2) .0488(2) Uani d . 1 . Sn Cl1 .1662(6) -.0111(6) .0517(3) .275(3) Uani d . 1 . Cl F1 .3780(10) -.0843(5) .1486(5) .188(4) Uani d . 1 . F F2 .4024(7) .0677(7) .0760(4) .162(3) Uani d . 1 . F O1 .2646(4) .1753(3) .2158(3) .0639(9) Uani d . 1 . O O2 .2457(5) .0144(4) .3000(3) .0830(10) Uani d . 1 . O O3 .0573(4) .4031(3) .4229(3) .0545(8) Uani d . 1 . O H3O1 .043(7) .381(5) .492(5) .07(2) Uiso d . 1 . H H3O2 -.027(7) .421(4) .406(4) .05(2) Uiso d . 1 . H N1 .2188(4) .5384(3) .6595(3) .0545(9) Uani d . 1 . N N2 .0652(5) .3484(3) .6400(3) .0580(10) Uani d . 1 . N C1 .1680(5) .4130(4) .2044(4) .0500(10) Uani d . 1 . C C2 .1765(6) .5208(4) .2333(4) .0570(10) Uani d . 1 . C H2 .1761(6) .5391(4) .3038(4) .085 Uiso calc R 1 . H C3 .1858(6) .6046(5) .1589(5) .0690(10) Uani d . 1 . C H3 .1944(6) .6768(5) .1816(5) .104 Uiso calc R 1 . H C4 .1824(6) .5819(5) .0544(5) .071(2) Uani d . 1 . C H4 .1868(6) .6375(5) .0052(5) .107 Uiso calc R 1 . H C5 .1726(6) .4761(6) .0246(4) .070(2) Uani d . 1 . C H5 .1703(6) .4588(6) -.0464(4) .104 Uiso calc R 1 . H C6 .1656(6) .3911(5) .0987(4) .0590(10) Uani d . 1 . C H6 .1593(6) .3190(5) .0756(4) .089 Uiso calc R 1 . H C7 -.0219(5) .1838(4) .3108(4) .0570(10) Uani d . 1 . C C8 -.0559(7) .1248(5) .3995(5) .071(2) Uani d . 1 . C H8 .0068(7) .1259(5) .4615(5) .106 Uiso calc R 1 . H C9 -.1794(8) .0661(6) .3957(8) .097(2) Uani d . 1 . C H9 -.2007(8) .0277(6) .4546(8) .146 Uiso calc R 1 . H C10 -.2725(9) .0650(7) .3024(9) .107(3) Uani d . 1 . C H10 -.3583(9) .0276(7) .2991(9) .160 Uiso calc R 1 . H C11 -.2376(8) .1187(7) .2162(7) .102(3) Uani d . 1 . C H11 -.2991(8) .1150(7) .1536(7) .153 Uiso calc R 1 . H C12 -.1123(7) .1793(6) .2188(5) .079(2) Uani d . 1 . C H12 -.0909(7) .2159(6) .1590(5) .118 Uiso calc R 1 . H C13 .3306(5) .2692(4) .4467(4) .0490(10) Uani d . 1 . C C14 .3955(7) .1698(5) .4772(5) .077(2) Uani d . 1 . C H14 .3626(7) .1059(5) .4430(5) .115 Uiso calc R 1 . H C15 .5093(8) .1646(6) .5584(6) .092(2) Uani d . 1 . C H15 .5510(8) .0978(6) .5779(6) .138 Uiso calc R 1 . H C16 .5574(7) .2559(7) .6075(5) .080(2) Uani d . 1 . C H16 .6330(7) .2532(7) .6613(5) .121 Uiso calc R 1 . H C17 .4947(6) .3540(6) .5781(5) .072(2) Uani d . 1 . C H17 .5285(6) .4175(6) .6126(5) .109 Uiso calc R 1 . H C18 .3818(6) .3603(5) .4981(4) .0620(10) Uani d . 1 . C H18 .3411(6) .4277(5) .4796(4) .093 Uiso calc R 1 . H C19 .2670(6) .0734(5) .2259(5) .0650(10) Uani d . 1 . C C20 .3040(10) .0171(6) .1281(6) .099(2) Uani d . 1 . C C21 .2593(5) .4518(4) .7253(4) .0560(10) Uani d . 1 . C C22 .3013(6) .6264(5) .6672(5) .073(2) Uani d . 1 . C H22 .2765(6) .6853(5) .6226(5) .109 Uiso calc R 1 . H C23 .4229(7) .6340(7) .7390(7) .090(2) Uani d . 1 . C H23 .4787(7) .6967(7) .7406(7) .135 Uiso calc R 1 . H C24 .4612(7) .5522(7) .8062(6) .090(2) Uani d . 1 . C H24 .5414(7) .5594(7) .8557(6) .134 Uiso calc R 1 . H C25 .3804(6) .4555(6) .8020(4) .071(2) Uani d . 1 . C C26 .4144(9) .3618(8) .8709(5) .098(3) Uani d . 1 . C H26 .4956(9) .3642(8) .9198(5) .147 Uiso calc R 1 . H C27 .3330(10) .2731(7) .8659(6) .097(3) Uani d . 1 . C H27 .3570(10) .2154(7) .9121(6) .146 Uiso calc R 1 . H C28 .2116(8) .2660(5) .7909(5) .080(2) Uani d . 1 . C C29 .1210(10) .1764(6) .7846(7) .111(3) Uani d . 1 . C H29 .1390(10) .1191(6) .8323(7) .166 Uiso calc R 1 . H C30 .0100(10) .1716(6) .7112(8) .110(3) Uani d . 1 . C H30 -.0510(10) .1119(6) .7070(8) .165 Uiso calc R 1 . H C31 -.0140(8) .2610(5) .6380(5) .081(2) Uani d . 1 . C H31 -.0914(8) .2562(5) .5857(5) .121 Uiso calc R 1 . H C32 .1754(6) .3538(4) .7178(4) .0560(10) Uani 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 Sn1 .0401(2) .0496(2) .0574(2) .00430(10) .00920(10) .00240(10) Cl1 .193(4) .475(9) .153(3) -.059(5) .001(3) -.134(4) F1 .290(10) .121(4) .168(5) .116(6) .078(6) .031(4) F2 .126(5) .260(8) .113(4) -.030(5) .069(4) -.026(4) O1 .068(2) .052(2) .074(2) .010(2) .021(2) -.004(2) O2 .094(3) .071(3) .083(3) -.002(2) .008(2) .000(2) O3 .043(2) .065(2) .056(2) .016(2) .009(2) .000(2) N1 .043(2) .059(2) .063(2) .007(2) .013(2) .004(2) N2 .053(3) .059(2) .064(2) .000(2) .018(2) -.001(2) C1 .036(2) .057(3) .058(3) .003(2) .010(2) .007(2) C2 .052(3) .059(3) .060(3) .006(2) .011(2) .004(2) C3 .067(4) .057(3) .086(4) .005(3) .016(3) .009(3) C4 .057(3) .079(4) .079(4) .009(3) .011(3) .027(3) C5 .052(3) .105(5) .052(3) .012(3) .007(2) .009(3) C6 .049(3) .070(3) .059(3) .007(2) .006(2) .001(2) C7 .047(3) .055(3) .070(3) .001(2) .013(2) -.010(2) C8 .065(4) .063(3) .088(4) -.002(3) .023(3) .001(3) C9 .081(5) .069(4) .150(7) -.016(4) .048(5) .010(4) C10 .067(5) .092(5) .164(8) -.020(4) .029(5) -.021(5) C11 .065(4) .108(6) .128(6) -.006(4) -.007(4) -.043(5) C12 .059(4) .092(4) .084(4) -.008(3) .006(3) -.012(3) C13 .039(2) .056(3) .054(2) .007(2) .013(2) .004(2) C14 .074(4) .061(3) .090(4) .014(3) -.006(3) .007(3) C15 .082(5) .090(5) .098(5) .030(4) -.014(4) .018(4) C16 .054(4) .116(5) .068(3) -.001(4) -.004(3) -.004(4) C17 .049(3) .098(4) .071(3) .003(3) .010(3) -.015(3) C18 .050(3) .064(3) .073(3) .005(2) .011(3) -.009(2) C19 .054(3) .069(3) .071(3) .007(3) .008(3) -.002(3) C20 .149(8) .075(4) .076(4) .012(5) .027(5) -.013(3) C21 .044(3) .074(3) .053(3) .015(2) .019(2) .002(2) C22 .056(3) .073(4) .095(4) .000(3) .030(3) -.003(3) C23 .043(3) .104(5) .127(6) -.015(3) .025(4) -.030(5) C24 .042(3) .134(7) .094(5) .000(4) .010(3) -.029(5) C25 .042(3) .113(5) .058(3) .023(3) .012(2) -.004(3) C26 .072(5) .154(8) .068(4) .049(5) .009(3) .014(4) C27 .106(6) .112(6) .075(4) .052(5) .013(4) .026(4) C28 .100(5) .074(4) .072(4) .027(4) .034(4) .011(3) C29 .180(10) .066(4) .099(6) .019(5) .055(6) .016(4) C30 .160(9) .063(4) .121(6) -.026(5) .073(7) -.014(4) C31 .087(5) .073(4) .088(4) -.013(3) .035(4) -.017(3) C32 .057(3) .060(3) .057(3) .016(2) .021(2) .005(2) 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 C1 . 2.175(5) yes Sn1 C7 . 2.123(5) yes Sn1 C13 . 2.130(5) yes Sn1 O1 . 2.186(3) yes Sn1 O3 . 2.299(3) yes Cl1 C20 . 1.570(10) no F1 C20 . 1.438(9) no F2 C20 . 1.370(10) no O1 C19 . 1.253(7) no O2 C19 . 1.227(7) no O3 N1 2_566 2.799(6) no O3 N2 . 2.846(6) no N1 C22 . 1.325(7) no N1 C21 . 1.377(6) no N2 C31 . 1.303(7) no N2 C32 . 1.351(7) no C1 C2 . 1.370(7) no C1 C6 . 1.376(7) no C2 C3 . 1.406(7) no C3 C4 . 1.362(8) no C4 C5 . 1.349(9) no C5 C6 . 1.414(8) no C7 C12 . 1.367(8) no C7 C8 . 1.414(8) no C8 C9 . 1.369(9) no C9 C10 . 1.390(10) no C10 C11 . 1.360(10) no C11 C12 . 1.400(10) no C13 C18 . 1.351(7) no C13 C14 . 1.398(7) no C14 C15 . 1.402(9) no C15 C16 . 1.330(10) no C16 C17 . 1.370(10) no C17 C18 . 1.387(8) no C19 C20 . 1.509(9) no C21 C25 . 1.415(8) no C21 C32 . 1.433(8) no C22 C23 . 1.390(10) no C23 C24 . 1.340(10) no C24 C25 . 1.410(10) no C25 C26 . 1.460(10) no C26 C27 . 1.330(10) no C27 C28 . 1.410(10) no C28 C29 . 1.390(10) no C28 C32 . 1.436(8) no C29 C30 . 1.320(10) no C30 C31 . 1.440(10) no