#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005507.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_2005507 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2477 _journal_page_last 2480 _publ_section_title ; Chlorotris(p-methylsulphonylphenyl)tin(IV) ; _chemical_formula_iupac '[Sn Cl (C7 H7 S O2)3]' _chemical_formula_moiety 'C21 H21 Cl O6 S3 Sn' _chemical_formula_sum 'C21 H21 Cl O6 S3 Sn' _chemical_formula_weight 619.70 _symmetry_cell_setting Orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' _symmetry_space_group_name_H-M 'P n a 21' _cell_length_a 10.6814(15) _cell_length_b 20.220(5) _cell_length_c 11.467(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2476.6(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.662 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sn 1 0.86063(4) 0.98001(2) 0.00140(4) 0.03611(14) Cl 1 1.0684(2) 0.95201(11) 0.0572(2) 0.0560(6) S1 1 0.5391(2) 1.02347(12) 0.4911(3) 0.0461(5) S2 1 0.7447(2) 0.75409(11) -0.4071(2) 0.0469(5) S3 1 0.9432(2) 1.25979(10) -0.2968(2) 0.0406(5) O12 1 0.5456(5) 1.0921(3) 0.5219(6) 0.068(2) O11 1 0.4181(5) 0.9961(3) 0.4644(4) 0.062(2) O21 1 0.7170(5) 0.7941(3) -0.5067(7) 0.065(2) O22 1 0.6512(5) 0.7083(3) -0.3670(5) 0.058(2) O32 1 0.8223(5) 1.2816(3) -0.3345(5) 0.056(2) O31 1 1.0175(5) 1.3029(3) -0.2268(5) 0.052(2) C11 1 0.7694(7) 0.9902(4) 0.1639(6) 0.033(2) C12 1 0.7066(7) 0.9391(4) 0.2163(7) 0.038(2) H12 1 0.7096(7) 0.8974(4) 0.1823(7) 0.046 C13 1 0.6389(7) 0.9476(4) 0.3184(7) 0.044(2) H13 1 0.5971(7) 0.9122(4) 0.3525(7) 0.053 C14 1 0.6349(7) 1.0098(4) 0.3683(6) 0.035(2) C15 1 0.6998(7) 1.0619(4) 0.3196(6) 0.039(2) H15 1 0.6997(7) 1.1033(4) 0.3552(6) 0.047 C16 1 0.7644(8) 1.0518(4) 0.2178(6) 0.042(2) H16 1 0.8061(8) 1.0872(4) 0.1836(6) 0.050 C17 1 0.6048(9) 0.9765(5) 0.6041(8) 0.073(4) H17A 1 0.6081(46) 0.9309(7) 0.5813(20) 0.081(18) H17B 1 0.5542(29) 0.9809(21) 0.6729(16) 0.081(18) H17C 1 0.6879(20) 0.9921(18) 0.6201(32) 0.081(18) C21 1 0.8203(7) 0.9013(4) -0.1186(6) 0.031(2) C22 1 0.8931(8) 0.9013(5) -0.2174(7) 0.056(3) H22 1 0.9574(8) 0.9320(5) -0.2254(7) 0.067 C23 1 0.8707(8) 0.8555(4) -0.3055(7) 0.055(2) H23 1 0.9161(8) 0.8570(4) -0.3746(7) 0.065 C24 1 0.7812(7) 0.8084(4) -0.2890(7) 0.037(2) C25 1 0.7103(8) 0.8069(4) -0.1895(8) 0.047(2) H25 1 0.6485(8) 0.7750(4) -0.1802(8) 0.056 C26 1 0.7314(8) 0.8530(4) -0.1035(6) 0.052(2) H26 1 0.6853(8) 0.8514(4) -0.0348(6) 0.063 C27 1 0.8842(7) 0.7106(4) -0.4353(8) 0.066(3) H27A 1 0.8700(13) 0.6790(17) -0.4963(29) 0.071(15) H27B 1 0.9104(24) 0.6880(18) -0.3659(14) 0.071(15) H27C 1 0.9481(14) 0.7411(6) -0.4590(39) 0.071(15) C31 1 0.8892(7) 1.0702(4) -0.0947(6) 0.032(2) C32 1 0.7910(8) 1.0994(4) -0.1515(7) 0.043(2) H32 1 0.7119(8) 1.0803(4) -0.1470(7) 0.052 C33 1 0.8072(7) 1.1560(4) -0.2146(7) 0.044(2) H33 1 0.7402(7) 1.1754(4) -0.2534(7) 0.052 C34 1 0.9240(7) 1.1837(4) -0.2197(7) 0.032(2) C35 1 1.0262(7) 1.1560(4) -0.1650(6) 0.037(2) H35 1 1.1047(7) 1.1756(4) -0.1699(6) 0.045 C36 1 1.0084(8) 1.0978(4) -0.1022(7) 0.042(2) H36 1 1.0758(8) 1.0774(4) -0.0655(7) 0.051 C37 1 1.0290(8) 1.2387(4) -0.4209(7) 0.056(2) H37A 1 1.1091(18) 1.2216(21) -0.3980(7) 0.074(16) H37B 1 1.0406(38) 1.2772(6) -0.4686(21) 0.074(16) H37C 1 0.9844(21) 1.2056(17) -0.4644(22) 0.074(16)