#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101501.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_8101501 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 loop_ _publ_author_name 'Basu Baul, S.' 'Basu Baul, T. S.' ' Tiekink, E. R. T. ' _publ_section_title ; Crystal structure of dichlorodimethyl(N-(2-pyridylmethylene)-2-toluidine)tin, C15H18Cl2N2Sn ; _chemical_formula_sum 'C15 H18 Cl2 N2 Sn ' _chemical_formula_moiety 'C15 H18 Cl2 N2 Sn ' _cell_length_a 16.912(3) _cell_length_b 7.0266(7) _cell_length_c 15.441(2) _cell_angle_alpha 90 _cell_angle_beta 109.613(10) _cell_angle_gamma 90 _cell_volume 1728.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _exptl_crystal_density_diffrn 1.598 _chemical_formula_weight 415.92 _diffrn_ambient_temperature 293 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 _atom_site_occupancy Sn 0.29006(4) -0.1929(1) 0.11468(5) 0.0406(2) Uani ? ? 1 Cl(1) 0.1952(2) -0.4145(5) 0.1583(2) 0.0595(9) Uani ? ? 1 Cl(2) 0.3953(2) -0.1162(5) 0.2689(2) 0.083(1) Uani ? ? 1 N(1) 0.3577(5) 0.000(1) 0.0294(5) 0.041(2) Uani ? ? 1 N(2) 0.2201(5) -0.232(1) -0.0508(6) 0.046(3) Uani ? ? 1 C(1) 0.4232(7) 0.116(2) 0.0662(8) 0.051(3) Uani ? ? 1 C(2) 0.4565(7) 0.226(2) 0.0117(8) 0.054(3) Uani ? ? 1 C(3) 0.4237(7) 0.211(2) -0.0809(9) 0.056(4) Uani ? ? 1 C(4) 0.3572(7) 0.089(2) -0.1204(7) 0.055(4) Uani ? ? 1 C(5) 0.3260(7) -0.013(2) -0.0629(7) 0.050(3) Uani ? ? 1 C(6) 0.2557(7) -0.147(2) -0.1009(7) 0.053(3) Uani ? ? 1 C(7) 0.1601(7) -0.379(2) -0.0934(7) 0.051(3) Uani ? ? 1 C(8) 0.0784(7) -0.367(2) -0.0917(8) 0.057(4) Uani ? ? 1 C(8') 0.0477(7) -0.201(2) -0.0518(9) 0.074(4) Uani ? ? 1 C(9) 0.0243(8) -0.516(2) -0.1307(10) 0.076(5) Uani ? ? 1 C(10) 0.0510(9) -0.668(2) -0.1699(10) 0.081(5) Uani ? ? 1 C(11) 0.131(1) -0.678(2) -0.1731(10) 0.085(5) Uani ? ? 1 C(12) 0.1847(8) -0.530(2) -0.1353(8) 0.063(4) Uani ? ? 1 C(21) 0.2203(8) 0.060(2) 0.1148(9) 0.070(4) Uani ? ? 1 C(31) 0.3644(8) -0.426(2) 0.0984(9) 0.071(4) Uani ? ? 1 H(1) 0.4481 0.1242 0.1326 0.0614 Uiso ? ? 1 H(2) 0.5028 0.3122 0.0397 0.0647 Uiso ? ? 1 H(3) 0.4468 0.2852 -0.1195 0.0671 Uiso ? ? 1 H(4) 0.3332 0.0756 -0.1866 0.0663 Uiso ? ? 1 H(6) 0.2357 -0.1716 -0.1665 0.0634 Uiso ? ? 1 H(8a) 0.0519 -0.0864 -0.0851 0.0891 Uiso ? ? 1 H(8b) 0.0817 -0.1868 0.0124 0.0891 Uiso ? ? 1 H(8c) -0.0104 -0.2214 -0.0568 0.0891 Uiso ? ? 1 H(9) -0.0328 -0.5136 -0.1302 0.0912 Uiso ? ? 1 H(10) 0.0121 -0.7705 -0.1962 0.0976 Uiso ? ? 1 H(11) 0.1486 -0.7856 -0.2011 0.1023 Uiso ? ? 1 H(12) 0.2411 -0.5318 -0.1383 0.0753 Uiso ? ? 1 H(21a) 0.2585 0.1611 0.1459 0.0843 Uiso ? ? 1 H(21b) 0.1807 0.0364 0.1467 0.0843 Uiso ? ? 1 H(21c) 0.1901 0.0981 0.0520 0.0843 Uiso ? ? 1 H(31a) 0.3286 -0.5361 0.0757 0.0855 Uiso ? ? 1 H(31b) 0.4063 -0.4569 0.1572 0.0855 Uiso ? ? 1 H(31c) 0.3921 -0.3923 0.0548 0.0855 Uiso ? ? 1 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 0.0417(4) 0.0391(4) 0.0399(4) 0.0013(4) 0.0121(3) -0.0021(4) Cl(1) 0.052(2) 0.073(2) 0.054(2) -0.010(2) 0.019(1) 0.007(2) Cl(2) 0.086(2) 0.076(2) 0.058(2) -0.011(2) -0.014(2) -0.009(2) N(1) 0.042(5) 0.042(5) 0.041(5) -0.002(4) 0.015(4) -0.008(4) N(2) 0.042(5) 0.045(5) 0.047(5) -0.004(4) 0.010(4) 0.002(4) C(1) 0.052(7) 0.041(6) 0.057(7) 0.012(6) 0.014(5) -0.008(6) C(2) 0.054(7) 0.034(6) 0.067(8) -0.005(6) 0.012(6) -0.002(6) C(3) 0.049(6) 0.050(7) 0.082(9) -0.007(6) 0.039(6) 0.006(7) C(4) 0.057(7) 0.058(7) 0.051(7) -0.011(7) 0.019(6) 0.009(6) C(5) 0.052(7) 0.047(7) 0.048(7) -0.006(6) 0.014(5) 0.001(6) C(6) 0.058(7) 0.059(8) 0.036(6) -0.009(6) 0.009(5) 0.005(6) C(7) 0.044(6) 0.060(7) 0.046(7) -0.013(6) 0.011(5) 0.001(6) C(8) 0.042(6) 0.076(9) 0.049(7) -0.008(7) 0.011(5) 0.016(7) C(8') 0.043(6) 0.11(1) 0.077(9) 0.013(8) 0.027(6) 0.010(9) C(9) 0.047(7) 0.10(1) 0.074(10) -0.018(8) 0.010(7) 0.014(9) C(10) 0.067(9) 0.09(1) 0.09(1) -0.031(10) 0.020(8) -0.009(9) C(11) 0.11(1) 0.061(9) 0.08(1) -0.018(10) 0.018(9) -0.014(8) C(12) 0.061(8) 0.066(8) 0.064(8) -0.008(7) 0.024(6) -0.019(7) C(21) 0.091(9) 0.059(8) 0.080(9) 0.029(8) 0.054(8) -0.011(7) C(31) 0.065(8) 0.052(8) 0.11(1) 0.025(7) 0.045(8) -0.013(8) _refine_ls_R_factor_obs 0.0551 _refine_ls_wR_factor_obs 0.0596 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn Cl(1) 2.486(3) ? ? yes Sn Cl(2) 2.507(3) ? ? yes Sn N(1) 2.428(9) ? ? yes Sn N(2) 2.444(8) ? ? yes Sn C(21) 2.13(1) ? ? yes Sn C(31) 2.13(1) ? ? yes N(1) C(1) 1.34(1) ? ? yes N(1) C(5) 1.35(1) ? ? yes N(2) C(6) 1.28(1) ? ? yes N(2) C(7) 1.44(1) ? ? yes C(1) C(2) 1.39(2) ? ? yes C(2) C(3) 1.35(2) ? ? yes C(3) C(4) 1.38(1) ? ? yes C(4) C(5) 1.38(1) ? ? yes C(5) C(6) 1.47(1) ? ? yes C(7) C(8) 1.39(2) ? ? yes C(7) C(12) 1.37(2) ? ? yes C(8) C(8') 1.49(2) ? ? yes C(8) C(9) 1.39(2) ? ? yes C(9) C(10) 1.37(2) ? ? yes C(10) C(11) 1.37(2) ? ? yes C(11) C(12) 1.38(2) ? ? yes