#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006553.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_2006553 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1411 _journal_page_last 1414 _publ_section_title ; trans-[2,6-Diacetylpyridine bis(thiosemicarbazone)(1--)]diphenyltin(IV) Chloride ; _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 'Moreno, Patricia C.' 'Francisco*, Regina H. P.' 'Gambardella, M. Teresa do P.' 'Sousa, Gerimario F. de' 'Abras, Anuar' _chemical_formula_sum 'C23 H24 Cl N7 S2 Sn' _chemical_formula_structural '[Sn(C6 H5)2 (C11 H14 N7 S2)]Cl' _chemical_formula_iupac '[Sn (C6 H5)2 (C11 H14 N7 S2)] Cl' _chemical_formula_weight 616.77 _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 8.5370(10) _cell_length_b 15.946(5) _cell_length_c 18.756(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.53(2) _cell_angle_gamma 90.00 _cell_volume 2551(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.606 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .036 _refine_ls_wR_factor_obs .078 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 Sn .02179(3) .12183(2) .27124(2) .02790(10) Uani d . 1 . Sn C1 -.0970(5) .2028(3) .1937(2) .0310(10) Uani d . 1 . C C2 -.0392(7) .2188(4) .1276(3) .058(2) Uani d . 1 . C C3 -.1202(8) .2678(5) .0776(3) .073(2) Uani d . 1 . C C4 -.2614(8) .3022(4) .0940(4) .073(2) Uani d . 1 . C C5 -.3218(8) .2876(5) .1574(4) .080(2) Uani d . 1 . C C6 -.2402(7) .2386(4) .2072(3) .062(2) Uani d . 1 . C C7 .1169(5) .0196(3) .3361(2) .0310(10) Uani d . 1 . C C8 .1694(6) -.0551(3) .3083(3) .0420(10) Uani d . 1 . C C9 .2226(7) -.1198(3) .3523(3) .0530(10) Uani d . 1 . C C10 .2236(7) -.1112(4) .4247(3) .061(2) Uani d . 1 . C C11 .1744(9) -.0377(5) .4534(3) .078(2) Uani d . 1 . C C12 .1211(7) .0278(4) .4090(3) .057(2) Uani d . 1 . C S1 .1307(2) .23841(8) .35606(7) .0428(3) Uani d . 1 . S C13 -.0296(6) .2467(3) .4091(3) .0390(10) Uani d . 1 . C N1 -.0197(6) .3049(3) .4614(3) .0540(10) Uani d . 1 . N HN1A -.1056(8) .313(4) .490(4) .076 Uiso d . 1 . H HN1B .062(8) .330(4) .468(4) .076 Uiso d . 1 . H N2 -.1631(5) .2047(3) .4058(2) .0371(9) Uani d . 1 . N N3 -.1730(4) .1438(2) .3541(2) .0313(8) Uani d . 1 . N C14 -.3006(5) .1005(3) .3493(2) .0350(10) Uani d . 1 . C C15 -.4375(6) .1160(4) .3947(3) .0560(10) Uani d G 1 . C C16 -.3111(5) .0355(3) .2933(3) .0360(10) Uani d . 1 . C C17 -.4374(6) -.0183(4) .2859(3) .0520(10) Uani d . 1 . C C18 -.4391(6) -.0759(4) .2322(4) .060(2) Uani d . 1 . C C19 -.3178(7) -.0810(4) .1866(4) .061(2) Uani d . 1 . C C20 -.1897(6) -.0273(3) .1971(3) .0350(10) Uani d . 1 . C N4 -.1900(4) .0300(2) .2498(2) .0302(8) Uani d . 1 . N C21 -.0510(6) -.0305(3) .1533(3) .0390(10) Uani d . 1 . C C22 -.0340(8) -.1001(4) .1005(3) .061(2) Uani d G 1 . C N5 .0518(5) .0272(2) .1671(2) .0365(9) Uani d . 1 . N N6 .1869(5) .0273(3) .1295(2) .0440(10) Uani d . 1 . N HN6 .187(7) -.002(4) .090(3) .076 Uiso d . 1 . H C23 .3044(6) .0809(3) .1469(3) .0420(10) Uani d . 1 . C N7 .4250(7) .0776(4) .1048(3) .066(2) Uani d . 1 . N HN7A .493(8) .101(4) .113(4) .076 Uiso d . 1 . H HN7B .423(8) .040(4) .071(3) .076 Uiso d . 1 . H S2 .30640(10) .14740(8) .21740(7) .0431(3) Uani d . 1 . S Cl .2768(2) -.04920(10) -.01321(8) .0647(4) Uani d . 1 . Cl H2 .0570 .1961 .1164 .076 Uiso calc R 1 . H H3 -.0792 .2773 .0331 .076 Uiso calc R 1 . H H4 -.3155 .3360 .0608 .076 Uiso calc R 1 . H H5 -.4184 .3103 .1679 .076 Uiso calc R 1 . H H6 -.2830 .2295 .2513 .076 Uiso calc R 1 . H H8 .1689 -.0620 .2590 .076 Uiso calc R 1 . H H9 .2578 -.1694 .3324 .076 Uiso calc R 1 . H H10 .2576 -.1550 .4542 .076 Uiso calc R 1 . H H11 .1762 -.0312 .5027 .076 Uiso calc R 1 . H H12 .0881 .0777 .4293 .076 Uiso calc R 1 . H H15A -.542 .119 .360 .076 Uiso calc G 1 . H H15B -.427 .172 .426 .076 Uiso calc G 1 . H H15C -.444 .062 .429 .076 Uiso calc G 1 . H H17 -.5194 -.0153 .3168 .076 Uiso calc R 1 . H H18 -.5237 -.1124 .2264 .076 Uiso calc R 1 . H H19 -.3210 -.1195 .1493 .076 Uiso calc R 1 . H H22A -.131 -.143 .103 .076 Uiso calc G 1 . H H22B .072 -.131 .118 .076 Uiso calc G 1 . H H22C -.024 -.078 .046 .076 Uiso calc G 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 .02570(10) .02560(10) .0325(2) .00200(10) .00120(10) .00240(10) C1 .033(2) .026(2) .035(2) .000(2) -.002(2) -.003(2) C2 .051(3) .068(4) .056(4) .011(3) .004(3) .023(3) C3 .077(5) .091(5) .049(4) .005(4) -.012(3) .030(4) C4 .073(5) .064(4) .080(5) .002(4) -.030(4) .028(4) C5 .063(4) .092(5) .085(5) .037(4) .002(4) .029(4) C6 .054(4) .074(4) .059(4) .030(3) .002(3) .021(3) C7 .021(2) .037(3) .038(3) -.002(2) .004(2) .007(2) C8 .034(3) .037(3) .055(3) .002(2) -.009(2) .002(2) C9 .051(3) .032(3) .077(4) -.001(3) -.006(3) .008(3) C10 .061(4) .054(4) .068(4) .014(3) .001(3) .033(3) C11 .096(5) .093(5) .046(4) .042(4) .015(3) .028(4) C12 .075(4) .056(4) .041(3) .031(3) .001(3) .007(3) S1 .0397(7) .0386(7) .0499(8) -.0044(6) -.0016(6) -.0065(6) C13 .041(3) .036(3) .039(3) .007(2) -.010(2) -.002(2) N1 .054(3) .063(3) .045(3) .001(3) -.002(2) -.026(2) N2 .037(2) .042(2) .032(2) .005(2) .002(2) -.008(2) N3 .029(2) .033(2) .032(2) .007(2) .002(2) -.001(2) C14 .029(2) .044(3) .035(2) -.001(2) .005(2) -.001(2) C15 .035(3) .084(4) .050(3) -.003(3) .010(2) -.015(3) C16 .024(2) .037(3) .048(3) -.001(2) .003(2) .003(2) C17 .032(3) .052(3) .075(4) -.007(2) .006(3) -.008(3) C18 .035(3) .049(3) .094(5) -.016(3) .002(3) -.016(3) C19 .049(3) .048(3) .084(5) -.010(3) -.007(3) -.020(3) C20 .037(3) .028(2) .041(3) .007(2) -.003(2) -.006(2) N4 .026(2) .027(2) .037(2) .000(2) .000(2) .000(2) C21 .047(3) .034(3) .038(3) .007(2) -.001(2) -.002(2) C22 .068(4) .051(4) .064(4) .002(3) .012(3) -.024(3) N5 .041(2) .035(2) .034(2) .005(2) .009(2) .003(2) N6 .050(3) .046(3) .040(2) .008(2) .019(2) -.002(2) C23 .038(3) .046(3) .045(3) .010(2) .016(2) .016(2) N7 .057(3) .071(4) .071(4) .008(3) .039(3) .013(3) S2 .0314(6) .0478(7) .0509(8) -.0025(5) .0105(5) .0064(6) Cl .0600(9) .0900(10) .0449(8) .0263(9) .0147(7) .0010(8) 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 . 2.163(4) yes Sn C7 . 2.170(4) yes Sn N4 . 2.348(4) yes Sn N3 . 2.353(4) yes Sn N5 . 2.491(4) yes Sn S1 . 2.5920(10) yes Sn S2 . 2.7030(10) yes S1 C13 . 1.731(5) yes C13 N2 . 1.322(6) yes C13 N1 . 1.351(6) yes N1 HN1A . .94(7) yes N1 HN1B . .81(7) yes N2 N3 . 1.371(5) yes N3 C14 . 1.290(6) yes C14 C16 . 1.475(7) yes C14 C15 . 1.498(7) yes C16 N4 . 1.347(6) yes C16 C17 . 1.381(7) yes C17 C18 . 1.362(8) yes C18 C19 . 1.376(9) yes C19 C20 . 1.396(7) yes C20 N4 . 1.346(6) yes C20 C21 . 1.472(7) yes C21 N5 . 1.290(6) yes C21 C22 . 1.498(7) yes N5 N6 . 1.377(6) yes N6 C23 . 1.347(7) yes N6 HN6 . .88(7) yes C23 N7 . 1.327(7) yes C23 S2 . 1.694(6) yes N7 HN7A . .71(7) yes N7 HN7B . .86(7) yes C1 C2 . 1.378(7) ? C1 C6 . 1.383(7) ? C2 C3 . 1.383(8) ? C3 C4 . 1.370(10) ? C4 C5 . 1.340(10) ? C5 C6 . 1.382(8) ? C7 C12 . 1.373(7) ? C7 C8 . 1.383(7) ? C8 C9 . 1.386(7) ? C9 C10 . 1.365(9) ? C10 C11 . 1.363(9) ? C11 C12 . 1.399(8) ? _cod_database_code 2006553