#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010618.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_2010618 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 187 _journal_page_last 189 _publ_section_title ; [(2-Acetylpyridine-N)(4-phenylthiosemicarbazonoato-N^1^,S)]-halogeno -trans-dimethyltin(IV), halogeno = chloro, bromo ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name "Francisco, Regina H. P." "Gambardella, M. Teresa do P." "Sousa, Gerim\'ario F. de" "Abras, Anuar" _chemical_formula_moiety '[Sn (CH3)2 Cl (C14H13N4S)]' _chemical_formula_sum 'C16 H19 Cl N4 S Sn' _chemical_formula_iupac '[Sn (C14H13N4S) Cl(CH3)2 ]' _chemical_formula_weight 453.55 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.273(2) _cell_length_b 15.238(2) _cell_length_c 11.976(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.630(10) _cell_angle_gamma 90.00 _cell_volume 1865.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.63 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sn .227704(19) .076401(13) .290183(16) .04116(7) Uani d . 1 . . Sn Cl .24435(10) .14284(7) .49805(7) .0649(2) Uani d . 1 . . Cl C1 .4008(4) .0049(3) .3394(3) .0665(10) Uani d . 1 . . C C2 .1504(4) .2003(2) .2363(4) .0671(10) Uani d . 1 . . C N1 .3432(3) .0989(2) .1124(2) .0566(7) Uani d . 1 . . N C3 .3057(3) .0471(2) .0249(2) .0419(6) Uani d . 1 . . C C4 .3577(4) .0569(2) -.0766(3) .0535(8) Uani d . 1 . . C C5 .4494(4) .1213(3) -.0865(3) .0626(9) Uani d . 1 . . C C6 .4871(4) .1746(3) .0017(4) .0692(10) Uani d . 1 . . C C7 .4316(4) .1608(3) .0987(4) .0732(11) Uani d . 1 . . C C8 .2052(3) -.0199(2) .0447(2) .0418(6) Uani d . 1 . . C C9 .1652(4) -.0861(2) -.0432(3) .0591(9) Uani d . 1 . . C N2 .1567(2) -.01741(16) .14058(19) .0402(5) Uani d . 1 . . N N3 .0647(3) -.08129(16) .1538(2) .0439(5) Uani d . 1 . . N C10 .0109(3) -.07854(17) .2477(2) .0393(5) Uani d . 1 . . C S .04340(8) -.00500(5) .35924(6) .04527(17) Uani d . 1 . . S N4 -.0819(3) -.13942(18) .2663(2) .0472(6) Uani d . 1 . . N HN4 -.112(4) -.129(3) .317(3) .057 Uiso d . 1 . . H C11 -.1280(3) -.21187(19) .2008(2) .0435(6) Uani d . 1 . . C C12 -.2356(3) -.2559(2) .2368(3) .0513(7) Uani d . 1 . . C C13 -.2844(4) -.3289(3) .1791(3) .0614(9) Uani d . 1 . . C C14 -.2279(5) -.3601(3) .0867(3) .0698(11) Uani d . 1 . . C C15 -.1212(5) -.3164(3) .0523(3) .0747(12) Uani d . 1 . . C C16 -.0700(4) -.2430(2) .1093(3) .0626(9) Uani d . 1 . . C H1A .3786 -.0542 .3576 .080 Uiso calc R 1 . . H H1B .4467 .0322 .4040 .080 Uiso calc R 1 . . H H1C .4557 .0043 .2790 .080 Uiso calc R 1 . . H H2A .0567 .1969 .2255 .081 Uiso calc R 1 . . H H2B .1836 .2162 .1669 .081 Uiso calc R 1 . . H H2C .1760 .2438 .2922 .081 Uiso calc R 1 . . H H4 .3312 .0206 -.1370 .064 Uiso calc R 1 . . H H5 .4859 .1285 -.1540 .075 Uiso calc R 1 . . H H6 .5486 .2187 -.0040 .083 Uiso calc R 1 . . H H7 .4570 .1971 .1594 .088 Uiso calc R 1 . . H H9A .0996 -.1239 -.0174 .071 Uiso calc R 1 . . H H9B .2399 -.1204 -.0584 .071 Uiso calc R 1 . . H H9C .1303 -.0568 -.1105 .071 Uiso calc R 1 . . H H12 -.2740 -.2361 .2994 .062 Uiso calc R 1 . . H H13 -.3567 -.3577 .2026 .074 Uiso calc R 1 . . H H14 -.2613 -.4096 .0485 .084 Uiso calc R 1 . . H H15 -.0830 -.3366 -.0101 .090 Uiso calc R 1 . . H H16 .0030 -.2149 .0861 .075 Uiso calc R 1 . . 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 Sn .04385(11) .04005(11) .04028(11) -.00166(8) .00774(7) -.00380(8) Cl .0722(5) .0747(6) .0502(4) -.0116(5) .0183(4) -.0230(4) C1 .0548(19) .085(3) .059(2) .0189(19) .0038(16) -.0051(19) C2 .086(3) .0456(18) .071(2) .0080(18) .013(2) .0070(16) N1 .0599(17) .0648(17) .0472(14) -.0192(14) .0149(13) -.0059(13) C3 .0429(14) .0437(14) .0399(13) .0039(12) .0074(11) .0046(11) C4 .0600(19) .0560(19) .0466(16) .0027(15) .0158(14) .0036(13) C5 .062(2) .066(2) .065(2) .0036(18) .0314(17) .0178(18) C6 .065(2) .065(2) .081(3) -.0168(18) .0252(19) .008(2) C7 .079(3) .077(3) .065(2) -.035(2) .018(2) -.007(2) C8 .0427(14) .0472(15) .0362(12) .0025(12) .0064(10) -.0002(11) C9 .068(2) .065(2) .0459(16) -.0151(17) .0140(15) -.0136(15) N2 .0421(12) .0419(12) .0377(11) -.0040(10) .0089(9) -.0030(9) N3 .0512(13) .0402(12) .0419(12) -.0110(10) .0123(10) -.0050(9) C10 .0430(13) .0357(12) .0395(13) .0017(11) .0059(10) .0008(10) S .0511(4) .0450(4) .0419(3) -.0048(3) .0153(3) -.0075(3) N4 .0547(15) .0465(14) .0425(13) -.0113(12) .0152(11) -.0060(11) C11 .0506(15) .0397(14) .0401(13) -.0046(12) .0039(11) .0018(11) C12 .0500(16) .0580(19) .0458(15) -.0090(14) .0046(13) -.0003(14) C13 .061(2) .062(2) .060(2) -.0174(17) .0003(16) .0040(16) C14 .094(3) .056(2) .058(2) -.023(2) -.0004(19) -.0094(17) C15 .112(4) .058(2) .058(2) -.022(2) .027(2) -.0133(17) C16 .087(3) .0482(18) .0563(19) -.0201(17) .0263(18) -.0096(15) 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 Sn C1 . 2.120(4) yes Sn C2 . 2.124(4) yes Sn N2 . 2.351(2) yes Sn S . 2.4728(8) yes Sn N1 . 2.560(3) yes Sn Cl . 2.6772(9) yes C1 H1A . .9600 no C1 H1B . .9600 no C1 H1C . .9600 no C2 H2A . .9600 no C2 H2B . .9600 no C2 H2C . .9600 no N1 C7 . 1.331(5) yes N1 C3 . 1.337(4) yes C3 C4 . 1.384(4) no C3 C8 . 1.487(4) yes C4 C5 . 1.374(5) no C4 H4 . .9300 no C5 C6 . 1.358(6) no C5 H5 . .9300 no C6 C7 . 1.360(5) no C6 H6 . .9300 no C7 H7 . .9300 no C8 N2 . 1.296(3) yes C8 C9 . 1.487(4) no C9 H9A . .9600 no C9 H9B . .9600 no C9 H9C . .9600 no N2 N3 . 1.377(3) yes N3 C10 . 1.301(3) yes C10 N4 . 1.364(4) no C10 S . 1.750(3) yes N4 C11 . 1.409(4) no N4 HN4 . .72(4) no C11 C16 . 1.382(4) no C11 C12 . 1.397(4) no C12 C13 . 1.378(5) no C12 H12 . .9300 no C13 C14 . 1.383(6) no C13 H13 . .9300 no C14 C15 . 1.379(6) no C14 H14 . .9300 no C15 C16 . 1.387(5) no C15 H15 . .9300 no C16 H16 . .9300 no