#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006405.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_2006405 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1127 _journal_page_last 1131 _publ_section_title ; Four 9-Alkylthiophenanthrenes at 193 K (Alkyl = Methyl, Ethyl, Propyl and Butyl) ; loop_ _publ_author_name 'Jarno Kansikas' 'Kaija Sipil\"a' _chemical_formula_sum 'C17 H16 S' _chemical_formula_weight 252.37 _chemical_melting_point 374 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.067(3) _cell_length_b 21.123(7) _cell_length_c 7.007(3) _cell_angle_alpha 90.0 _cell_angle_beta 99.12(3) _cell_angle_gamma 90.0 _cell_volume 1325.05(.9) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.265 _diffrn_ambient_temperature 193(2) _refine_ls_R_factor_obs .0504 _refine_ls_wR_factor_obs .1419 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 S .21051(5) .05987(2) .99819(7) .0454(2) Uani d . 1 . S C1 .7608(2) .13722(9) 1.0140(3) .0423(4) Uani d . 1 . C C2 .8698(2) .16899(9) .9396(3) .0443(4) Uani d . 1 . C C3 .8334(2) .20272(9) .7683(3) .0430(4) Uani d . 1 . C C4 .6887(2) .20321(8) .6707(3) .0398(4) Uani d . 1 . C C4a .5741(2) .17015(7) .7429(2) .0349(4) Uani d . 1 . C C4b .4196(2) .16854(7) .6439(2) .0344(4) Uani d . 1 . C C5 .3746(2) .20038(9) .4678(3) .0418(4) Uani d . 1 . C C6 .2285(2) .19888(9) .3755(3) .0449(4) Uani d . 1 . C C7 .1213(2) .16554(9) .4576(3) .0448(4) Uani d . 1 . C C8 .1616(2) .13400(9) .6284(3) .0395(4) Uani d . 1 . C C8a .3104(2) .13451(8) .7261(2) .0343(4) Uani d . 1 . C C9 .3536(2) .10147(8) .9081(2) .0363(4) Uani d . 1 . C C10 .4981(2) .10327(8) .9986(3) .0397(4) Uani d . 1 . C C10a .6109(2) .13699(8) .9188(2) .0363(4) Uani d . 1 . C C12 .3004(2) .02962(9) 1.2286(3) .0397(4) Uani d . 1 . C C13 .1830(2) -.00642(10) 1.3184(3) .0473(5) Uani d . 1 . C C14 .2496(3) -.03598(11) 1.5090(3) .0577(5) Uani d . 1 . C H1 .780(3) .1141(12) 1.124(4) .054(6) Uiso d . 1 . H H2 .968(3) .1669(12) 1.006(3) .058(6) Uiso d . 1 . H H3 .912(3) .2265(12) .714(3) .058(6) Uiso d . 1 . H H4 .669(2) .2244(10) .556(3) .044(5) Uiso d . 1 . H H5 .445(3) .2245(11) .406(3) .055(6) Uiso d . 1 . H H6 .201(3) .2176(12) .259(3) .054(6) Uiso d . 1 . H H7 .018(3) .1658(13) .395(4) .068(7) Uiso d . 1 . H H8 .090(3) .1140(11) .687(3) .048(6) Uiso d . 1 . H H10 .527(3) .0801(11) 1.134(3) .049(6) Uiso d . 1 . H H12A .379(3) .0019(12) 1.209(3) .055(6) Uiso d . 1 . H H12B .337(2) .0655(10) 1.314(3) .041(5) Uiso d . 1 . H H13A .138(3) -.0404(12) 1.228(3) .053(6) Uiso d . 1 . H H13B .100(3) .0234(13) 1.341(4) .069(7) Uiso d . 1 . H H14A .173(4) -.0588(14) 1.565(5) .081(9) Uiso d . 1 . H H14B .293(3) -.0053(13) 1.608(4) .070(7) Uiso d . 1 . H H14C .332(4) -.0646(13) 1.492(4) .070(8) Uiso d . 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 S .0361(3) .0568(4) .0424(3) -.0078(2) .0036(2) .0099(2) C1 .0354(9) .0432(10) .0468(10) .0039(7) .0015(7) .0048(7) C2 .0304(8) .0459(10) .0553(11) .0026(7) .0026(7) -.0034(8) C3 .0344(9) .0421(9) .0533(11) -.0029(7) .0097(7) -.0008(7) C4 .0372(9) .0387(9) .0441(10) -.0022(7) .0078(7) .0026(7) C4a .0334(8) .0307(8) .0404(9) .0013(6) .0057(6) -.0014(6) C4b .0348(8) .0300(8) .0380(8) .0000(6) .0050(6) -.0015(6) C5 .0400(9) .0400(9) .0443(10) -.0035(7) .0028(7) .0052(7) C6 .0449(10) .0447(10) .0419(10) -.0031(7) -.0024(8) .0081(7) C7 .0372(9) .0481(10) .0461(10) -.0013(7) -.0029(7) .0006(8) C8 .0338(9) .0419(9) .0422(9) -.0025(7) .0044(7) -.0007(7) C8a .0333(8) .0326(8) .0367(8) .0005(6) .0043(6) -.0028(6) C9 .0346(8) .0358(8) .0392(9) -.0011(6) .0073(6) -.0002(6) C10 .0364(8) .0417(9) .0403(9) .0008(7) .0042(7) .0050(7) C10a .0328(8) .0347(8) .0414(9) .0020(6) .0051(6) -.0004(6) C12 .0419(9) .0391(9) .0382(9) -.0001(7) .0063(7) .0029(7) C13 .0523(11) .0448(10) .0462(10) -.0083(8) .0126(8) .0005(8) C14 .0773(15) .0496(12) .0478(12) -.0010(11) .0145(10) .0078(9) 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 S C9 . 1.764(2) yes S C12 . 1.806(2) yes C1 C2 . 1.365(3) ? C1 C10a . 1.417(2) ? C1 H1 . .90(3) ? C2 C3 . 1.390(3) ? C2 H2 . .94(2) ? C3 C4 . 1.380(3) ? C3 H3 . .99(2) ? C4 C4a . 1.411(2) yes C4 H4 . .91(2) ? C4a C4b . 1.462(2) yes C4a C10a . 1.411(3) yes C4b C5 . 1.407(3) yes C4b C8a . 1.418(2) yes C5 C6 . 1.380(3) ? C5 H5 . .97(2) ? C6 C7 . 1.396(3) ? C6 H6 . .91(2) ? C7 C8 . 1.368(3) ? C7 H7 . .97(3) ? C8 H8 . .92(2) ? C8a C8 . 1.413(2) ? C8a C9 . 1.452(3) yes C9 C10 . 1.363(3) yes C10 H10 . 1.06(2) ? C10 C10a . 1.430(2) yes C12 C13 . 1.524(3) yes C12 H12A . .95(2) ? C12 H12B . .99(2) ? C13 C14 . 1.511(3) yes C13 H13A . 1.00(2) ? C13 H13B . 1.01(3) ? C14 H14A . .98(3) ? C14 H14B . .98(3) ? C14 H14C . .98(3) ?