#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007317.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_2007317 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 728 _journal_page_last 732 _publ_section_title ; 8-Methylaminoquinolinium Salts of Tetrachlorodimethylstannate(IV) and Tetrachlorodiphenylstannate(IV) ; loop_ _publ_author_name 'Hazell, Alan' 'Khoo, Lian Ee' 'Ouyang, Jiexiang' 'Rausch, Bernhard J.' 'Tavares, Zara Miravent' _chemical_formula_moiety '2(C10 H11 N2) , C12 H10 Cl4 Sn' _chemical_formula_sum 'C32 H32 N4 Cl4 Sn' _chemical_formula_iupac '(C10 H11 N2)2 [Sn Cl4 (C6 H5)2]' _chemical_formula_weight 733.13 _chemical_melting_point '431-435 K' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '+x,-y,1/2+z' '-x,-y,-z' '-x,+y,1/2-z' '1/2+x,1/2+y,+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,1/2-z' _cell_length_a 13.7689(6) _cell_length_b 12.0870(5) _cell_length_c 18.7926(8) _cell_angle_alpha 90 _cell_angle_beta 92.6410(10) _cell_angle_gamma 90 _cell_volume 3124.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.559 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .020 _refine_ls_wR_factor_obs .033 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 Sn .50000 -.006670(10) .75000 .03250(10) Uij Cl1 .50000 -.22776(4) .75000 .0413(3) Uij Cl2 .53184(3) -.01181(3) .88774(2) .0430(2) Uij Cl3 .50000 .19988(5) .75000 .0538(3) Uij N1 .35420(10) -.26440(10) .60670(10) .0480(10) Uij N2 .53290(10) -.24890(10) .54170(10) .0570(10) Uij C1 .26950(10) -.2631(2) .63800(10) .0550(10) Uij C2 .19210(10) -.3250(2) .61080(10) .0550(10) Uij C3 .20450(10) -.3888(2) .55290(10) .0540(10) Uij C4 .29380(10) -.39140(10) .51860(10) .0460(10) Uij C5 .3094(2) -.4551(2) .45750(10) .0640(10) Uij C6 .3970(2) -.4504(2) .42770(10) .0740(10) Uij C7 .47180(10) -.3822(2) .45430(10) .0620(10) Uij C8 .46130(10) -.31660(10) .51340(10) .0450(10) Uij C9 .37060(10) -.32460(10) .54680(10) .0390(10) Uij C10 .6221(2) -.2325(2) .5045(2) .0740(10) Uij C11 .65350(10) -.01740(10) .73680(10) .0370(10) Uij C12 .69280(10) -.0957(2) .69280(10) .0480(10) Uij C13 .79240(10) -.0992(2) .68350(10) .0670(10) Uij C14 .8528(2) -.0230(2) .71730(10) .075(2) Uij C15 .81520(10) .0553(2) .76090(10) .0680(10) Uij C16 .71540(10) .0580(2) .77170(10) .0500(10) Uij HN2 .5190(10) -.190(2) .5610(10) .067(6) Uiso HN1 .398(2) -.234(2) .6290(10) .071(7) Uiso H1 .266(2) -.212(2) .6780(10) .082(7) Uiso H2 .135(2) -.319(2) .6310(10) .082(7) Uiso H3 .153(2) -.430(2) .5340(10) .076(6) Uiso H5 .260(2) -.497(2) .439(2) .080(10) Uiso H6 .406(3) -.497(2) .388(2) .086(11) Uiso H7 .527(2) -.369(2) .4300(10) .080(7) Uiso H12 .6520(10) -.148(2) .6710(10) .057(5) Uiso H13 .816(2) -.155(2) .6550(10) .073(6) Uiso H14 .922(2) -.021(2) .710(2) .085(9) Uiso H15 .854(2) .115(2) .7860(10) .090(7) Uiso H16 .6910(10) .114(2) .8020(10) .060(5) Uiso H10a .664(2) -.172(3) .538(2) .099(8) Uiso H10b .607(2) -.219(3) .448(2) .124(11) Uiso H10c .658(2) -.299(2) .5060(10) .079(7) 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 .02510(10) .03210(10) .04060(10) .0000 .00450(10) .0000 Cl1 .0330(2) .0315(2) .0595(3) .0000 .0026(2) .0000 Cl2 .0417(2) .0514(2) .0357(2) -.00140(10) -.0002(2) -.00150(10) Cl3 .0547(3) .0321(3) .0752(4) .0000 .0087(3) .0000 N1 .0410(10) .0620(10) .0410(10) -.0060(10) -.0010(10) -.0040(10) N2 .0370(10) .0610(10) .0740(10) -.0040(10) .0120(10) -.0170(10) C1 .0460(10) .0780(10) .0400(10) -.0010(10) .0050(10) .0040(10) C2 .0410(10) .0710(10) .0530(10) -.0030(10) .0040(10) .0260(10) C3 .0450(10) .0550(10) .0590(10) -.0130(10) -.0100(10) .0220(10) C4 .0450(10) .0440(10) .0480(10) -.0040(10) -.0110(10) .0080(10) C5 .0670(10) .0580(10) .0660(10) -.0030(10) -.0210(10) -.0130(10) C6 .0750(10) .082(2) .0640(10) .0120(10) -.0090(10) -.0310(10) C7 .0550(10) .0750(10) .0560(10) .0110(10) .0040(10) -.0120(10) C8 .0390(10) .0490(10) .0470(10) .0060(10) .0000(10) -.0010(10) C9 .0380(10) .0430(10) .0370(10) .0010(10) -.0030(10) .0050(10) C10 .0480(10) .0750(10) .102(2) -.0040(10) .0240(10) -.0080(10) C11 .0260(10) .0450(10) .0400(10) -.0020(10) .0030(10) .0110(10) C12 .0330(10) .0600(10) .0510(10) .0040(10) .0100(10) .0090(10) C13 .0390(10) .095(2) .0670(10) .0190(10) .0180(10) .0200(10) C14 .0300(10) .122(2) .0750(10) .0000(10) .0060(10) .0400(10) C15 .0390(10) .096(2) .0670(10) -.0260(10) -.0120(10) .0340(10) C16 .0410(10) .0570(10) .0500(10) -.0130(10) -.0080(10) .0140(10) 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 Cl1 . . 2.6720(10) yes Sn Cl2 . . 2.6060(10) yes Sn Cl2 . 4_656 2.6060(10) no Sn Cl3 . . 2.4970(10) yes Sn C11 . . 2.143(2) yes Sn C11 . 4_656 2.143(2) no N1 C1 . . 1.330(2) no N1 C9 . . 1.368(2) no N2 C8 . . 1.369(2) no N2 C10 . . 1.455(2) no C1 C2 . . 1.380(3) no C2 C3 . . 1.351(3) no C3 C4 . . 1.415(3) no C4 C5 . . 1.409(3) no C4 C9 . . 1.413(2) no C5 C6 . . 1.354(3) no C6 C7 . . 1.393(3) no C7 C8 . . 1.379(2) no C8 C9 . . 1.426(2) no C11 C12 . . 1.382(2) no C11 C16 . . 1.391(2) no C12 C13 . . 1.392(2) no C13 C14 . . 1.376(4) no C14 C15 . . 1.370(4) no C15 C16 . . 1.398(3) no N1 HN1 . . .81(2) no N2 HN2 . . .83(2) no C1 H1 . . .97(2) no C2 H2 . . .89(2) no C3 H3 . . .92(2) no C5 H5 . . .91(3) no C6 H6 . . .95(4) no C7 H7 . . .92(2) no C10 H10c . . .94(3) no C10 H10b . . 1.09(3) no C10 H10a . . 1.11(3) no C12 H12 . . .92(2) no C13 H13 . . .92(2) no C14 H14 . . .97(3) no C15 H15 . . 1.00(3) no C16 H16 . . .95(2) no