#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100201.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_1100201 _chemical_formula_sum 'C14 H12 Cl2 O S' _[local]_cod_chemical_formula_sum_orig 'C14 H12 Cl2 O1 S1' _chemical_formula_moiety ; C14 H12 Cl2 O1 S1 ; _journal_volume 6 _journal_year 2000 _journal_page_first 3359 _journal_name_full 'Chemistry-A European Journal' loop_ _publ_author_name "R.W.Hoffmann" "P.G.Nell" "R.Leo" "K.Harms" _chemical_name_systematic ; (R,R)-p-Chlorophenyl-1-chloro-2-phenylethyl sulfoxide ; _chemical_melting_point 386.15 _cell_volume 683.920 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.453 _exptl_crystal_description 'plate' _exptl_crystal_preparation 'acetone' _diffrn_ambient_temperature 213 _refine_ls_R_factor_gt 4.37 _refine_ls_wR_factor_gt 4.37 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 9.0180(6) _cell_length_b 9.6771(8) _cell_length_c 9.9740(7) _cell_angle_alpha 71.564(5) _cell_angle_beta 62.985(5) _cell_angle_gamma 62.938(5) _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 O 0.68 S 1.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.61659(9) 0.18409(8) 0.04870(8) S2 S -0.20919(9) 0.90005(8) 0.35217(8) Cl1 Cl -0.82959(11) 0.97682(10) 0.99172(9) Cl2 Cl -0.06473(11) 0.15605(10) 0.62509(9) Cl3 Cl 0.42514(10) 0.52987(9) 0.04392(11) Cl4 Cl -0.05619(13) 0.56768(10) 0.45653(14) O1 O -0.1662(3) 1.0444(3) 0.3051(3) O2 O 0.5737(4) 0.2017(3) -0.0852(3) C1 C -0.3742(4) 0.9090(3) 0.5414(3) C2 C -0.6267(4) 0.8464(4) 0.7322(4) C3 C -0.6518(4) 0.9492(4) 0.8167(3) C4 C 0.1368(5) 0.1528(4) 0.3256(4) C5 C -0.4014(4) 1.0136(4) 0.6274(4) C6 C 0.1211(4) 0.1700(4) 0.4649(4) C7 C -0.5419(4) 1.0334(4) 0.7677(4) C8 C 0.4178(4) 0.1909(4) 0.2130(3) C9 C 0.3791(5) 0.6853(4) 0.3495(4) C10 C 0.4413(6) 0.4610(5) 0.5923(6) C11 C 0.2466(5) 0.2026(4) 0.4803(4) C12 C 0.8423(4) 0.5063(4) -0.0610(3) C13 C 0.2886(5) 0.1620(4) 0.1992(4) C14 C -0.0113(4) 0.7422(4) 0.3887(4) C15 C 0.6251(4) 0.3691(4) 0.0497(4) C16 C -0.4867(4) 0.8270(4) 0.5921(4) C17 C 0.5513(5) 0.5852(5) 0.3385(5) C18 C 0.2337(4) 0.6713(4) 0.4808(4) C19 C 0.2677(5) 0.5588(4) 0.6014(4) C20 C 1.0112(6) 0.5552(6) 0.0378(5) C21 C 0.0459(4) 0.7770(4) 0.4923(4) C22 C 0.7670(5) 0.6666(4) -0.1029(4) C23 C 0.7901(4) 0.3912(4) -0.0854(4) C24 C 0.5842(5) 0.4736(5) 0.4569(6) C25 C 0.9661(4) 0.4510(4) 0.0092(4) C26 C 0.3968(4) 0.2125(4) 0.3529(4) C27 C 0.8121(6) 0.7705(5) -0.0738(4) C28 C 0.9354(6) 0.7148(6) -0.0046(5) H1 H 0.878(6) 0.294(5) -0.089(5) H2 H 0.755(6) 0.425(5) -0.173(5) H3 H -0.035(7) 0.762(6) 0.602(6) H4 H 0.035(7) 0.878(7) 0.462(6) H5 H 0.639(6) 0.352(5) 0.152(5) H6 H 0.085(7) 0.736(6) 0.291(6) H7 H 0.480(6) 0.246(5) 0.356(5) H8 H 0.225(5) 0.214(4) 0.579(5) H9 H 0.056(6) 0.121(5) 0.318(5) H10 H 0.343(6) 0.764(5) 0.264(5) H11 H -0.466(7) 0.756(6) 0.543(6) H12 H 0.311(7) 0.143(6) 0.103(6) H13 H 1.093(9) 0.532(7) 0.081(7) H14 H 0.687(11) 0.417(9) 0.451(8) H15 H 0.686(7) 0.718(6) -0.151(6) H16 H -0.689(7) 0.776(7) 0.769(6) H17 H -0.322(7) 1.065(6) 0.586(6) H18 H 1.007(6) 0.351(6) 0.041(5) H19 H 0.478(8) 0.373(7) 0.658(7) H20 H -0.563(6) 1.107(5) 0.828(5) H21 H 0.759(7) 0.883(7) -0.110(6) H22 H 0.175(9) 0.549(7) 0.697(7) H23 H 0.638(9) 0.599(8) 0.242(8) H24 H 0.963(7) 0.795(6) 0.010(6) _cod_database_code 1100201