#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010619.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_2010619 _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 Br (C14H13N4S)]' _chemical_formula_sum 'C16 H19 Br N4 S Sn' _chemical_formula_iupac '[Sn Br(C14H13N4S) (CH3)2 ]' _chemical_formula_weight 497.92 _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 10.1858(9) _cell_length_b 15.3819(18) _cell_length_c 12.0726(7) _cell_angle_alpha 90.00 _cell_angle_beta 97.560(6) _cell_angle_gamma 90.00 _cell_volume 1875.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.764 _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 .22808(3) .07334(2) .28115(3) .03828(10) Uani d . 1 . . Sn Br .25249(6) .14109(4) .50777(5) .05845(18) Uani d . 1 . . Br C1 .4046(5) .0043(4) .3327(5) .0590(15) Uani d . 1 . . C C2 .1492(7) .1973(4) .2348(5) .0656(17) Uani d . 1 . . C N1 .3364(5) .0985(3) .1076(4) .0521(12) Uani d . 1 . . N C3 .3003(5) .0455(3) .0216(4) .0383(11) Uani d . 1 . . C C4 .3522(6) .0544(4) -.0784(5) .0538(14) Uani d . 1 . . C C5 .4428(6) .1207(4) -.0877(6) .0622(17) Uani d . 1 . . C C6 .4785(6) .1745(4) -.0001(6) .0641(17) Uani d . 1 . . C C7 .4247(6) .1611(4) .0958(6) .0649(17) Uani d . 1 . . C C8 .2032(5) -.0221(3) .0395(4) .0370(10) Uani d . 1 . . C C9 .1629(6) -.0896(4) -.0466(5) .0556(15) Uani d . 1 . . C N2 .1541(4) -.0198(2) .1344(3) .0358(9) Uani d . 1 . . N N3 .0637(4) -.0840(2) .1468(3) .0395(9) Uani d . 1 . . N C10 .0124(5) -.0815(3) .2415(4) .0371(10) Uani d . 1 . . C S .04525(13) -.00743(8) .35047(10) .0409(3) Uani d . 1 . . S N4 -.0776(4) -.1430(3) .2587(3) .0416(10) Uani d . 1 . . N HN4 -.105(6) -.136(4) .311(5) .050 Uiso d . 1 . . H C11 -.1261(5) -.2157(3) .1936(4) .0393(11) Uani d . 1 . . C C12 -.2307(6) -.2606(3) .2289(4) .0484(13) Uani d . 1 . . C C13 -.2818(6) -.3332(4) .1724(5) .0558(14) Uani d . 1 . . C C14 -.2282(7) -.3637(4) .0809(5) .0639(17) Uani d . 1 . . C C15 -.1234(7) -.3198(4) .0464(5) .0673(18) Uani d . 1 . . C C16 -.0714(6) -.2461(4) .1026(5) .0556(15) Uani d . 1 . . C H1A .3834 -.0529 .3568 .071 Uiso calc R 1 . . H H1B .4554 .0346 .3934 .071 Uiso calc R 1 . . H H1C .4554 -.0002 .2713 .071 Uiso calc R 1 . . H H2A .2152 .2410 .2554 .079 Uiso calc R 1 . . H H2B .0735 .2082 .2724 .079 Uiso calc R 1 . . H H2C .1232 .1989 .1554 .079 Uiso calc R 1 . . H H4 .3269 .0169 -.1378 .065 Uiso calc R 1 . . H H5 .4789 .1281 -.1539 .075 Uiso calc R 1 . . H H6 .5382 .2195 -.0054 .077 Uiso calc R 1 . . H H7 .4508 .1973 .1564 .078 Uiso calc R 1 . . H H9A .0966 -.1264 -.0216 .067 Uiso calc R 1 . . H H9B .2386 -.1239 -.0583 .067 Uiso calc R 1 . . H H9C .1276 -.0619 -.1154 .067 Uiso calc R 1 . . H H12 -.2668 -.2414 .2914 .058 Uiso calc R 1 . . H H13 -.3532 -.3621 .1963 .067 Uiso calc R 1 . . H H14 -.2624 -.4131 .0431 .077 Uiso calc R 1 . . H H15 -.0866 -.3397 -.0155 .081 Uiso calc R 1 . . H H16 .0001 -.2174 .0788 .067 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 .04041(18) .03608(17) .03917(18) -.00284(16) .00836(13) -.00249(15) Br .0643(4) .0658(4) .0491(3) -.0100(3) .0219(3) -.0212(3) C1 .049(3) .077(4) .051(3) .016(3) .007(3) -.009(3) C2 .087(5) .039(3) .072(4) -.001(3) .014(4) .007(3) N1 .055(3) .059(3) .044(3) -.022(2) .014(2) -.006(2) C3 .045(3) .036(2) .036(3) .003(2) .009(2) .005(2) C4 .052(3) .065(4) .049(3) .002(3) .019(3) .001(3) C5 .061(4) .059(4) .072(4) .001(3) .030(3) .021(3) C6 .058(4) .061(4) .077(4) -.020(3) .023(3) .005(3) C7 .061(4) .069(4) .067(4) -.027(3) .018(3) -.008(3) C8 .036(2) .044(3) .032(2) .001(2) .0103(19) -.003(2) C9 .064(4) .058(4) .047(3) -.004(3) .019(3) -.006(3) N2 .039(2) .033(2) .036(2) -.0014(17) .0116(17) -.0013(16) N3 .051(2) .034(2) .035(2) -.0084(19) .0114(18) -.0046(17) C10 .037(2) .032(2) .043(3) -.002(2) .006(2) -.001(2) S .0465(7) .0404(6) .0385(6) -.0069(6) .0157(5) -.0074(5) N4 .051(3) .040(2) .035(2) -.013(2) .0121(19) -.0063(19) C11 .048(3) .034(2) .036(3) -.004(2) .007(2) .002(2) C12 .056(3) .050(3) .041(3) -.014(3) .009(2) -.003(2) C13 .059(4) .054(3) .054(3) -.016(3) .009(3) -.004(3) C14 .087(5) .047(3) .057(4) -.012(3) .006(3) -.006(3) C15 .101(5) .047(3) .059(4) -.017(3) .032(4) -.016(3) C16 .072(4) .046(3) .054(3) -.018(3) .027(3) -.009(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 Sn C1 . 2.111(5) yes Sn C2 . 2.115(6) yes Sn N2 . 2.325(4) yes Sn S . 2.4743(12) yes Sn N1 . 2.523(4) yes Sn Br . 2.9075(6) 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 C3 . 1.333(6) yes N1 C7 . 1.338(7) yes C3 C4 . 1.387(7) no C3 C8 . 1.470(7) yes C4 C5 . 1.390(8) no C4 H4 . .9300 no C5 C6 . 1.354(9) no C5 H5 . .9300 no C6 C7 . 1.360(8) no C6 H6 . .9300 no C7 H7 . .9300 no C8 N2 . 1.310(6) yes C8 C9 . 1.487(7) no C9 H9A . .9600 no C9 H9B . .9600 no C9 H9C . .9600 no N2 N3 . 1.371(5) yes N3 C10 . 1.319(6) yes C10 N4 . 1.353(6) no C10 S . 1.739(5) yes N4 C11 . 1.417(6) no N4 HN4 . .73(5) no C11 C16 . 1.378(7) no C11 C12 . 1.383(7) no C12 C13 . 1.375(7) no C12 H12 . .9300 no C13 C14 . 1.378(8) no C13 H13 . .9300 no C14 C15 . 1.373(8) no C14 H14 . .9300 no C15 C16 . 1.389(8) no C15 H15 . .9300 no C16 H16 . .9300 no