#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007299.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_2007299 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 720 _journal_page_last 722 _publ_section_title ; Dibutyldichlorobis{2-[(phenylethylimino)methyl]phenol-O}tin(IV) ; loop_ _publ_author_name 'Yeap, Guan-Yeow' 'Ishizawa, Nobuo' _chemical_name_common ; Dibutyldichlorobis[(2-(phenylethylimino)methyl)phenol]tin(IV) ; _chemical_formula_moiety 'C38 H48 N2 O2 Cl2 Sn' _chemical_formula_sum 'C38 H48 N2 O2 Cl2 Sn' _chemical_formula_analytical 'C38 H48 N2 O2 Cl2 Sn' _chemical_formula_iupac '[Sn Cl2 (C4H9)2 (C15 H15 NO)2]' _chemical_formula_weight 754.55 _chemical_melting_point .105E-104 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 9.889(2) _cell_length_b 10.208(3) _cell_length_c 9.466(6) _cell_angle_alpha 85.81(4) _cell_angle_beta 79.79(3) _cell_angle_gamma 79.14(2) _cell_volume 922.8(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.358 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .029 _refine_ls_wR_factor_obs .020 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_calc_attached_atom Sn .50000 .50000 .50000 .03563(15) Uani ? ? O .63205(16) .37452(14) .32517(14) .0463(12) Uani ? ? Cl .54858(6) .32987(6) .71587(6) .0524(5) Uani ? ? N .6791(2) .4525(2) .0532(2) .0453(15) Uani ? ? C1 .6465(2) .2527(2) .2852(2) .0370(15) Uani ? ? C2 .6300(3) .1432(2) .3826(2) .0481(18) Uani ? ? C3 .6480(3) .0168(3) .3369(3) .061(2) Uani ? ? C4 .6851(3) -.0103(3) .1918(3) .071(3) Uani ? ? C5 .7038(3) .0920(3) .0929(3) .061(2) Uani ? ? C6 .6841(2) .2245(2) .1364(2) .0400(16) Uani ? ? C7 .6997(2) .3274(2) .0290(2) .0439(17) Uani ? ? C8 .6916(3) .5606(3) -.0561(3) .051(2) Uani ? ? C9 .8003(3) .6370(3) -.0336(3) .057(2) Uani ? ? C10 .8162(3) .7551(2) -.1380(2) .0474(18) Uani ? ? C11 .9478(3) .7778(3) -.1964(3) .075(3) Uani ? ? C12 .9654(4) .8890(4) -.2869(4) .095(4) Uani ? ? C13 .8522(4) .9755(3) -.3209(3) .078(3) Uani ? ? C14 .7212(4) .9541(3) -.2656(3) .066(3) Uani ? ? C15 .7035(3) .8438(3) -.1739(3) .057(2) Uani ? ? C16 .3235(3) .4157(3) .4763(3) .056(2) Uani ? ? C17 .2177(3) .3947(3) .6046(3) .058(2) Uani ? ? C18 .1023(3) .3283(4) .5751(4) .068(3) Uani ? ? C19 -.0058(5) .3117(6) .7039(5) .104(4) Uani ? ? H1 .609(2) .161(2) .477(2) .051(7) Uiso ? ? H2 .638(2) -.058(2) .405(3) .085(9) Uiso ? ? H3 .695(2) -.093(2) .158(3) .078(9) Uiso ? ? H4 .733(2) .074(2) -.010(2) .074(8) Uiso ? ? H5 .728(2) .302(2) -.073(2) .063(7) Uiso ? ? H6 .653(2) .474(2) .145(2) .068(8) Uiso ? ? H7 .715(2) .520(2) -.150(3) .073(8) Uiso ? ? H8 .603(2) .620(2) -.044(2) .077(9) Uiso ? ? H9 .888(2) .576(2) -.032(2) .072(9) Uiso ? ? H10 .769(3) .671(3) .062(3) .103(11) Uiso ? ? H11 1.027(3) .713(3) -.177(3) .088(10) Uiso ? ? H12 1.056(3) .896(3) -.327(3) .119(13) Uiso ? ? H13 .859(3) 1.055(3) -.378(3) .095(10) Uiso ? ? H14 .637(2) 1.018(2) -.285(2) .076(9) Uiso ? ? H15 .608(2) .837(2) -.130(2) .066(8) Uiso ? ? H16 .290(3) .463(3) .402(3) .092(10) Uiso ? ? H17 .361(3) .338(3) .425(3) .103(12) Uiso ? ? H18 .176(3) .489(3) .643(3) .107(11) Uiso ? ? H19 .262(3) .351(3) .684(3) .101(11) Uiso ? ? H20 .064(3) .368(3) .493(3) .092(11) Uiso ? ? H21 .143(3) .240(3) .542(3) .139(15) Uiso ? ? H22 -.045(4) .403(4) .754(5) .22(2) Uiso ? ? H23 -.080(3) .282(3) .683(3) .105(12) Uiso ? ? H24 .032(4) .257(4) .789(4) .17(2) Uiso ? ? 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 Sn .04774(14) .03481(12) .02446(10) -.00903(10) -.00559(9) .00130(8) O .0678(11) .0341(8) .0330(8) -.0099(8) .0038(7) -.0026(6) Cl .0703(4) .0462(4) .0400(3) -.0046(3) -.0170(3) .0073(3) N .0542(13) .0503(12) .0311(10) -.0148(10) -.0034(9) .0049(9) C1 .0378(12) .0357(12) .0360(11) -.0061(10) -.0034(9) -.0002(9) C2 .0627(16) .0391(13) .0388(13) -.0063(12) -.0033(12) .0023(10) C3 .077(2) .0390(14) .0608(17) -.0096(14) -.0018(15) .0062(13) C4 .103(2) .0366(15) .068(2) -.0093(16) -.0028(17) -.0130(14) C5 .082(2) .0528(16) .0454(15) -.0098(15) -.0004(14) -.0145(13) C6 .0437(13) .0412(12) .0348(11) -.0092(10) -.0039(10) -.0020(9) C7 .0457(14) .0566(15) .0302(11) -.0125(12) -.0036(10) -.0036(10) C8 .0627(18) .0555(16) .0387(13) -.0213(14) -.0130(12) .0162(12) C9 .069(2) .0524(17) .0589(17) -.0223(15) -.0270(15) .0161(14) C10 .0594(16) .0485(14) .0404(12) -.0212(12) -.0155(11) .0055(11) C11 .060(2) .089(2) .081(2) -.0259(18) -.0222(17) .0241(18) C12 .080(3) .122(3) .091(3) -.055(2) -.015(2) .038(2) C13 .117(3) .072(2) .0600(18) -.049(2) -.0304(19) .0255(16) C14 .090(2) .0502(17) .0631(18) -.0165(17) -.0280(17) .0109(14) C15 .0608(18) .0519(16) .0607(17) -.0156(14) -.0131(14) .0098(13) C16 .0615(18) .078(2) .0348(13) -.0267(16) -.0096(12) -.0022(14) C17 .0577(18) .075(2) .0478(15) -.0281(15) -.0046(13) -.0068(14) C18 .060(2) .076(2) .072(2) -.0219(17) -.0109(16) -.0086(18) C19 .069(3) .150(4) .102(3) -.058(3) .008(2) -.017(3) 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 Sn O . . 2.2356(15) yes Sn Cl . . 2.6340(12) yes Sn C16 . . 2.138(3) yes Sn O . 2_666 2.2356(15) no Sn Cl . 2_666 2.6340(12) no Sn C16 . 2_666 2.138(3) no O C1 . . 1.301(3) yes O H6 . . 1.919(19) yes N C7 . . 1.286(3) yes N C8 . . 1.464(3) yes N H6 . . .89(2) yes C1 C6 . . 1.427(3) yes C1 C2 . . 1.410(3) yes C6 C7 . . 1.418(3) yes C6 C5 . . 1.411(4) yes C7 H5 . . .99(2) yes C10 C9 . . 1.515(4) yes C10 C15 . . 1.373(4) yes C10 C11 . . 1.376(4) yes C8 C9 . . 1.493(5) yes C8 H7 . . .98(2) no C8 H8 . . .96(2) no C16 C17 . . 1.486(4) yes C16 H16 . . .90(3) no C16 H17 . . .94(3) no C2 C3 . . 1.361(4) yes C2 H1 . . .91(2) no C9 H9 . . .97(2) no C9 H10 . . .97(3) no C17 C18 . . 1.508(5) yes C17 H18 . . 1.04(3) no C17 H19 . . .97(3) no C15 C14 . . 1.390(4) yes C15 H15 . . .97(2) no C3 C4 . . 1.391(4) yes C3 H2 . . .97(2) no C5 C4 . . 1.367(4) yes C5 H4 . . .98(2) no C18 C19 . . 1.495(5) yes C18 H20 . . .96(3) no C18 H21 . . .97(3) no C14 C13 . . 1.360(5) yes C14 H14 . . 1.00(2) no C13 C12 . . 1.361(5) yes C13 H13 . . .95(3) no C4 H3 . . .91(3) no C11 C12 . . 1.390(5) yes C11 H11 . . .96(2) no C19 H24 . . 1.03(4) no C19 H23 . . .90(3) no C19 H22 . . 1.05(4) no C12 H12 . . .93(3) no