#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101495.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_8101495 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 loop_ _publ_author_name 'Basu Baul, S.S.' 'Basu Baul, T.S.' ' Tiekink, E.R.T. ' _publ_section_title ; Crystal structure of dichlorodimethyl(N-(2-pyridylmethylene)-3-toluidine)tin, C15H18Cl2N2Sn ; _chemical_formula_sum 'C15 H18 Cl2 N2 Sn ' _chemical_formula_moiety 'C15 H18 Cl2 N2 Sn ' _cell_length_a 12.305(1) _cell_length_b 15.550(2) _cell_length_c 18.066(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3456.7(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y, -z' ' -x, +y,1/2-z' ' -x, -y, -z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2+y, +z' ' +x, -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 0.38697(5) 0.29118(4) 0.57297(3) 0.0226(1) Uani ? ? 1 Cl(1) 0.4991(2) 0.3062(2) 0.4578(1) 0.0430(8) Uani ? ? 1 Cl(2) 0.4275(2) 0.4284(2) 0.6379(2) 0.0552(10) Uani ? ? 1 N(1) 0.2698(6) 0.2447(5) 0.6734(4) 0.027(2) Uani ? ? 1 N(2) 0.3017(5) 0.1483(5) 0.5476(4) 0.021(2) Uani ? ? 1 C(1) 0.2575(8) 0.2878(7) 0.7376(5) 0.039(3) Uani ? ? 1 C(2) 0.1940(9) 0.2578(8) 0.7943(5) 0.044(4) Uani ? ? 1 C(3) 0.1415(8) 0.1810(7) 0.7858(6) 0.043(4) Uani ? ? 1 C(4) 0.1543(8) 0.1352(7) 0.7203(5) 0.033(3) Uani ? ? 1 C(5) 0.2174(7) 0.1693(6) 0.6674(5) 0.021(3) Uani ? ? 1 C(6) 0.2336(7) 0.1221(6) 0.5977(5) 0.023(3) Uani ? ? 1 C(7) 0.3098(7) 0.1023(6) 0.4792(5) 0.021(3) Uani ? ? 1 C(8) 0.4141(6) 0.0880(6) 0.4500(5) 0.021(3) Uani ? ? 1 C(9) 0.4264(8) 0.0419(6) 0.3860(5) 0.029(3) Uani ? ? 1 C(9') 0.5386(8) 0.0297(9) 0.3533(6) 0.054(4) Uani ? ? 1 C(10) 0.3349(9) 0.0119(7) 0.3502(5) 0.034(3) Uani ? ? 1 C(11) 0.2314(8) 0.0261(7) 0.3785(5) 0.036(3) Uani ? ? 1 C(12) 0.2197(7) 0.0713(7) 0.4427(5) 0.029(3) Uani ? ? 1 C(21) 0.5164(7) 0.2267(7) 0.6263(5) 0.037(3) Uani ? ? 1 C(31) 0.2467(7) 0.3381(7) 0.5179(6) 0.039(3) Uani ? ? 1 H(1) 0.2949 0.3422 0.7438 0.0463 Uiso ? ? 1 H(2) 0.1866 0.2905 0.8398 0.0527 Uiso ? ? 1 H(3) 0.0957 0.1586 0.8250 0.0519 Uiso ? ? 1 H(4) 0.1186 0.0802 0.7131 0.0398 Uiso ? ? 1 H(6) 0.1924 0.0699 0.5889 0.0282 Uiso ? ? 1 H(8) 0.4775 0.1109 0.4752 0.0251 Uiso ? ? 1 H(9a) 0.5839 -0.0012 0.3882 0.0645 Uiso ? ? 1 H(9b) 0.5330 -0.0029 0.3077 0.0645 Uiso ? ? 1 H(9c) 0.5706 0.0855 0.3431 0.0645 Uiso ? ? 1 H(10) 0.3429 -0.0199 0.3044 0.0414 Uiso ? ? 1 H(11) 0.1680 0.0042 0.3528 0.0435 Uiso ? ? 1 H(12) 0.1478 0.0817 0.4628 0.0344 Uiso ? ? 1 H(21a) 0.4998 0.1659 0.6298 0.0447 Uiso ? ? 1 H(21b) 0.5826 0.2345 0.5980 0.0447 Uiso ? ? 1 H(21c) 0.5261 0.2501 0.6756 0.0447 Uiso ? ? 1 H(31a) 0.2495 0.4004 0.5158 0.0464 Uiso ? ? 1 H(31b) 0.2442 0.3150 0.4681 0.0464 Uiso ? ? 1 H(31c) 0.1822 0.3203 0.5448 0.0464 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 0.0224(3) 0.0229(3) 0.0227(3) 0.0015(3) -0.0023(3) 0.0007(4) Cl(1) 0.034(1) 0.068(2) 0.028(1) -0.011(1) 0.002(1) 0.007(2) Cl(2) 0.064(2) 0.032(2) 0.069(2) -0.005(2) -0.004(2) -0.017(2) N(1) 0.032(5) 0.028(5) 0.021(4) 0.007(4) 0.005(4) -0.014(4) N(2) 0.020(4) 0.027(5) 0.015(4) 0.005(4) -0.006(3) -0.001(4) C(1) 0.054(6) 0.029(6) 0.032(6) 0.004(6) 0.001(5) -0.010(7) C(2) 0.061(7) 0.051(9) 0.019(6) 0.006(7) 0.012(5) -0.007(6) C(3) 0.046(7) 0.047(8) 0.037(7) 0.009(6) 0.016(6) 0.005(6) C(4) 0.041(6) 0.032(7) 0.027(6) 0.001(5) 0.010(5) -0.004(6) C(5) 0.020(5) 0.022(6) 0.022(5) 0.006(4) 0.005(4) 0.003(5) C(6) 0.026(5) 0.029(6) 0.016(5) 0.005(5) -0.001(4) 0.000(5) C(7) 0.030(5) 0.012(6) 0.020(5) 0.004(4) 0.003(4) 0.000(5) C(8) 0.024(5) 0.017(6) 0.022(5) 0.005(4) 0.001(4) 0.001(4) C(9) 0.044(6) 0.021(6) 0.021(6) 0.009(5) 0.010(5) 0.002(5) C(9') 0.041(7) 0.08(1) 0.042(7) 0.012(7) 0.009(6) -0.013(8) C(10) 0.055(6) 0.025(7) 0.023(6) 0.002(6) 0.004(6) -0.013(5) C(11) 0.043(7) 0.037(8) 0.029(6) -0.005(6) -0.010(5) -0.010(6) C(12) 0.026(5) 0.035(7) 0.025(6) 0.001(5) 0.001(4) -0.005(5) C(21) 0.027(5) 0.041(8) 0.044(7) 0.005(5) -0.011(5) -0.013(6) C(31) 0.023(5) 0.034(7) 0.059(7) 0.006(5) 0.002(5) 0.020(6) _refine_ls_R_factor_obs 0.0394 _refine_ls_wR_factor_obs 0.0387 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) 2.508(2) ? ? yes Sn Cl(2) 2.486(3) ? ? yes Sn N(1) 2.427(8) ? ? yes Sn N(2) 2.500(7) ? ? yes Sn C(21) 2.114(9) ? ? yes Sn C(31) 2.121(9) ? ? yes N(1) C(1) 1.35(1) ? ? yes N(1) C(5) 1.34(1) ? ? yes N(2) C(6) 1.30(1) ? ? yes N(2) C(7) 1.43(1) ? ? yes C(1) C(2) 1.37(1) ? ? yes C(2) C(3) 1.37(1) ? ? yes C(3) C(4) 1.39(1) ? ? yes C(4) C(5) 1.34(1) ? ? yes C(5) C(6) 1.47(1) ? ? yes C(7) C(8) 1.41(1) ? ? yes C(7) C(12) 1.38(1) ? ? yes C(8) C(9) 1.37(1) ? ? yes C(9) C(9') 1.51(1) ? ? yes C(9) C(10) 1.38(1) ? ? yes C(10) C(11) 1.39(1) ? ? yes C(11) C(12) 1.36(1) ? ? yes