#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006403.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_2006403 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1127 _journal_page_last 1131 _publ_section_title ; Four 9-Alkylthiophenanthrenes at 193 K (Alkyl = Methyl, Ethyl, Propyl and Butyl) ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M P2~1~ loop_ _publ_author_name 'Jarno Kansikas' 'Kaija Sipil\"a' _chemical_formula_sum 'C15 H12 S' _chemical_formula_weight 224.31 _chemical_melting_point 368 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.786(2) _cell_length_b 5.5430(10) _cell_length_c 17.799(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.16(3) _cell_angle_gamma 90.00 _cell_volume 1116.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.334 _diffrn_ambient_temperature 193(2) _refine_ls_R_factor_obs .0730 _refine_ls_wR_factor_obs .1811 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 S1 .2266(2) .0073(4) .08747(10) .0547(5) Uani d . 1 . S C11 .0086(6) .1918(15) -.2057(4) .055(2) Uani d . 1 . C H11 -.0276(6) .3211(15) -.1882(4) .066 Uiso calc R 1 . H C12 -.0179(7) .1463(17) -.2840(5) .062(2) Uani d . 1 . C H12 -.0720(7) .2423(17) -.3194(5) .075 Uiso calc R 1 . H C13 .0371(7) -.0452(18) -.3101(5) .065(2) Uani d . 1 . C H13 .0192(7) -.0764(18) -.3635(5) .078 Uiso calc R 1 . H C14 .1171(6) -.1891(17) -.2589(4) .053(2) Uani d . 1 . C H14 .1529(6) -.3161(17) -.2776(4) .064 Uiso calc R 1 . H C14a .1454(5) -.1444(14) -.1771(4) .044(2) Uani d . 1 . C C14b .2298(5) -.2938(13) -.1199(4) .042(2) Uani d . 1 . C C15 .2906(6) -.4874(15) -.1414(4) .054(2) Uani d . 1 . C H15 .2755(6) -.5265(15) -.1941(4) .064 Uiso calc R 1 . H C16 .3712(6) -.6199(15) -.0875(5) .054(2) Uani d . 1 . C H16 .4116(6) -.7452(15) -.1034(5) .065 Uiso calc R 1 . H C17 .3927(6) -.5660(15) -.0079(4) .054(2) Uani d . 1 . C H17 .4465(6) -.6583(15) .0292(4) .065 Uiso calc R 1 . H C18 .3362(5) -.3816(13) .0154(4) .045(2) Uani d . 1 . C H18 .3525(5) -.3468(13) .0685(4) .054 Uiso calc R 1 . H C18a .2525(5) -.2399(13) -.0394(4) .0411(15) Uani d . 1 . C C19 .1918(5) -.0415(13) -.0144(4) .046(2) Uani d . 1 . C C110 .1151(5) .0977(14) -.0687(4) .045(2) Uani d . 1 . C H110 .0787(5) .2284(14) -.0521(4) .054 Uiso calc R 1 . H C110a .0895(5) .0469(13) -.1504(4) .046(2) Uani d . 1 . C C112 .1326(7) .2556(18) .0954(5) .064(2) Uani d . 1 . C H12A .1452(7) .2965(18) .1495(5) .096 Uiso calc R 1 . H H12B .0515(7) .2107(18) .0731(5) .096 Uiso calc R 1 . H H12C .1509(7) .3924(18) .0678(5) .096 Uiso calc R 1 . H S2 .5697(2) .0634(4) .76582(12) .0674(7) Uani d . 1 . S C21 .1873(5) .4355(14) .5805(4) .049(2) Uani d . 1 . C H21 .1459(5) .3146(14) .5978(4) .059 Uiso calc R 1 . H C22 .1262(6) .6050(16) .5293(4) .054(2) Uani d . 1 . C H22 .0440(6) .6016(16) .5135(4) .065 Uiso calc R 1 . H C23 .1860(6) .7807(15) .5010(4) .055(2) Uani d . 1 . C H23 .1441(6) .8935(15) .4652(4) .066 Uiso calc R 1 . H C24 .3075(6) .7900(14) .5256(4) .050(2) Uani d . 1 . C H24 .3469(6) .9110(14) .5067(4) .060 Uiso calc R 1 . H C24a .3729(5) .6188(13) .5788(4) .044(2) Uani d . 1 . C C24b .5025(6) .6246(14) .6080(4) .050(2) Uani d . 1 . C C25 .5706(7) .7887(17) .5832(5) .063(2) Uani d . 1 . C H25 .5342(7) .8989(17) .5446(5) .076 Uiso calc R 1 . H C26 .6970(8) .7966(18) .6148(5) .066(2) Uani d . 1 . C H26 .7450(8) .9103(18) .6004(5) .066(17) Uiso calc R 1 . H C27 .7407(7) .6098(16) .6710(4) .049(2) Uani d . 1 . C H27 .8223(7) .6056(16) .6920(4) .066(17) Uiso calc R 1 . H C28 .6898(8) .466(2) .6935(5) .078(3) Uani d . 1 . C H28 .7305(8) .355(2) .7305(5) .093 Uiso calc R 1 . H C28a .5605(6) .4535(15) .6649(4) .054(2) Uani d . 1 . C C29 .4953(7) .2756(14) .6922(4) .057(2) Uani d . 1 . C C210 .3744(6) .2652(14) .6651(4) .053(2) Uani d . 1 . C H210 .3329(6) .1466(14) .6833(4) .064 Uiso calc R 1 . H C210a .3118(6) .4393(13) .6079(4) .044(2) Uani d . 1 . C C212 .4579(8) -.1233(18) .7790(5) .071(2) Uani d . 1 . C H12D .4913(8) -.2427(18) .8179(5) .107 Uiso calc R 1 . H H12E .4195(8) -.2016(18) .7305(5) .107 Uiso calc R 1 . H H13F .4014(8) -.0284(18) .7958(5) .107 Uiso calc R 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 S1 .0561(10) .0543(12) .0473(9) .0105(9) .0038(7) .0007(9) C11 .049(4) .046(4) .063(5) .004(4) .006(3) .007(4) C12 .051(4) .068(5) .056(4) .008(4) -.005(3) .020(4) C13 .058(5) .077(6) .055(4) .000(5) .006(4) .000(5) C14 .048(4) .063(5) .046(4) -.001(4) .007(3) .005(4) C14a .035(3) .042(4) .051(4) -.005(3) .009(3) .006(3) C14b .033(3) .038(4) .051(4) .001(3) .004(3) .003(3) C15 .047(4) .051(4) .057(4) -.008(4) .004(3) .002(4) C16 .043(4) .052(5) .067(5) .007(4) .013(3) -.010(4) C17 .040(4) .049(4) .063(5) -.002(3) -.003(3) .011(4) C18 .041(3) .038(4) .051(4) -.002(3) .006(3) .000(3) C18a .032(3) .036(3) .050(4) -.004(3) .004(3) .001(3) C19 .033(3) .043(4) .059(4) -.006(3) .006(3) .002(3) C110 .037(3) .044(4) .048(3) .002(3) .002(3) -.005(3) C110a .037(3) .042(4) .053(4) .002(3) .003(3) .010(3) C112 .060(5) .068(6) .060(5) .014(4) .012(4) -.006(4) S2 .0661(12) .0651(14) .0604(12) -.0028(12) -.0002(9) .0014(11) C21 .035(3) .053(4) .055(4) -.013(3) .007(3) -.011(4) C22 .037(3) .061(5) .060(4) -.004(4) .004(3) -.016(4) C23 .055(4) .055(5) .045(4) .007(4) -.004(3) .000(4) C24 .049(4) .049(4) .047(4) -.005(3) .003(3) .000(4) C24a .038(3) .048(4) .040(3) -.007(3) .001(3) -.008(3) C24b .048(3) .046(4) .054(4) -.010(3) .014(3) -.021(4) C25 .069(5) .054(5) .059(5) -.001(4) .004(4) .004(4) C26 .070(5) .062(6) .068(5) -.003(5) .023(4) -.008(5) C27 .040(4) .062(5) .038(4) .021(4) -.002(3) -.001(4) C28 .058(5) .086(7) .064(5) .039(5) -.026(4) -.030(6) C28a .039(3) .058(5) .054(4) .000(3) -.004(3) -.019(4) C29 .068(5) .048(4) .040(4) .019(4) -.008(3) -.008(3) C210 .058(4) .042(4) .052(4) .000(4) .003(3) -.004(3) C210a .042(3) .039(4) .043(3) -.004(3) -.001(3) -.007(3) C212 .083(6) .060(6) .075(5) -.015(5) .031(5) -.015(5) 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 S1 C19 . 1.765(7) yes S1 C112 . 1.797(9) yes C11 C12 . 1.365(11) ? C11 C110a . 1.414(9) ? C12 C13 . 1.389(12) ? C13 C14 . 1.371(11) ? C14 C14a . 1.422(9) yes C14a C14b . 1.465(9) yes C14a C110a . 1.399(10) yes C14b C15 . 1.402(10) yes C14b C18a . 1.415(9) yes C15 C16 . 1.362(10) ? C16 C17 . 1.401(10) ? C17 C18 . 1.347(10) ? C18 C18a . 1.416(9) ? C18a C19 . 1.448(10) yes C19 C110 . 1.363(9) yes C110 C110a . 1.430(9) yes S2 C29 . 1.797(7) yes S2 C212 . 1.741(9) yes C21 C22 . 1.366(11) ? C21 C210a . 1.411(9) ? C22 C23 . 1.377(11) ? C23 C24 . 1.377(9) ? C24 C24a . 1.410(10) yes C24a C24b . 1.470(9) yes C24a C210a . 1.409(10) yes C24b C25 . 1.366(11) yes C24b C28a . 1.416(11) yes C25 C26 . 1.439(11) ? C26 C27 . 1.432(12) ? C27 C28 . 1.135(13) ? C28 C28a . 1.468(10) ? C28a C29 . 1.417(11) yes C29 C210 . 1.372(10) yes C210 C210a . 1.447(10) yes _cod_database_code 2006403