#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010558.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_2010558 loop_ _publ_author_name 'Kansikas, Jarno' 'Sipil\"a, Kaija' _publ_section_title ; Two 9-alkylthiophenanthrenes at 193 K (alkyl = dodecyl and tetradecyl) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 69 _journal_page_last 71 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C26 H34 S' _chemical_formula_weight 378.59 _chemical_melting_point 353 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 99.28(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.105(2) _cell_length_b 35.679(7) _cell_length_c 6.7840(14) _cell_measurement_temperature 193(2) _cell_volume 2175.0(8) _diffrn_ambient_temperature 193(2) _exptl_crystal_density_diffrn 1.156 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2010558 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' 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 .0391(3) .0412(3) .0351(3) -.0050(2) .0110(2) .0077(2) C1 .0371(12) .0363(12) .0301(11) .0033(9) .0039(9) .0043(9) C2 .0324(11) .0381(12) .0389(12) .0009(9) .0054(9) -.0012(10) C3 .0364(12) .0351(12) .0378(12) -.0016(9) .0120(9) .0015(9) C4b .0373(11) .0238(10) .0265(10) .0004(8) .0088(8) -.0016(8) C4a .0328(11) .0242(10) .0273(10) .0019(8) .0074(8) .0000(8) C4 .0386(12) .0294(11) .0328(11) -.0004(9) .0102(9) .0029(9) C5 .0408(12) .0331(11) .0296(11) -.0039(9) .0061(9) .0044(9) C6 .0471(13) .0399(13) .0312(12) -.0014(10) .0025(10) .0058(9) C7 .0354(12) .0456(13) .0344(12) -.0013(10) .0007(9) -.0001(10) C8a .0334(11) .0266(10) .0263(10) .0010(8) .0075(8) -.0015(8) C8 .0375(12) .0355(12) .0334(11) -.0037(9) .0097(9) -.0017(9) C9 .0404(12) .0276(10) .0287(11) -.0005(9) .0141(9) -.0004(8) C10a .0392(12) .0260(10) .0301(11) .0027(9) .0108(9) .0005(8) C10 .0373(12) .0336(11) .0287(11) .0014(9) .0087(9) .0051(9) C12 .0414(12) .0360(12) .0338(12) .0009(10) .0140(9) .0073(9) C13 .0416(12) .0370(12) .0385(12) -.0008(10) .0158(10) .0050(10) C14 .0456(13) .0351(12) .0387(12) -.0006(10) .0165(10) .0058(10) C15 .0438(13) .0385(12) .0448(13) .0003(10) .0184(10) .0080(10) C16 .0441(13) .0377(12) .0417(13) .0015(10) .0168(10) .0066(10) C17 .0458(13) .0384(12) .0441(13) .0010(10) .0168(11) .0088(10) C18 .0483(14) .0356(12) .0428(13) .0023(10) .0179(11) .0062(10) C19 .0481(14) .0409(13) .0450(14) -.0006(11) .0152(11) .0094(11) C20 .0494(14) .0367(12) .0445(13) .0020(10) .0163(11) .0059(10) C21 .0456(13) .0379(12) .0435(13) .0004(10) .0122(10) .0081(10) C22 .0479(13) .0375(12) .0401(13) -.0002(10) .0098(10) .0037(10) C23 .063(2) .052(2) .0465(15) -.0001(13) .0146(13) .0168(12) 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 .78808(6) .13583(2) .33972(8) .0380(2) Uani d . 1 . S C1 1.3331(2) .18312(6) .3556(3) .0347(5) Uani d . 1 . C H1A 1.3585 .17032 .4792 .042 Uiso calc R 1 . H C2 1.4417(2) .20153(6) .2758(3) .0365(5) Uani d . 1 . C H2A 1.5420 .20093 .3418 .044 Uiso calc R 1 . H C3 1.4040(2) .22116(6) .0967(3) .0358(5) Uani d . 1 . C H3A 1.4786 .23451 .0427 .043 Uiso calc R 1 . H C4b .9935(2) .20064(5) -.0272(3) .0288(4) Uani d . 1 . C C4a 1.1466(2) .20193(5) .0741(3) .0278(4) Uani d . 1 . C C4 1.2611(2) .22132(6) -.0012(3) .0331(5) Uani d . 1 . C H4A 1.2378 .23480 -.1230 .040 Uiso calc R 1 . H C5 .9467(2) .21934(6) -.2092(3) .0345(5) Uani d . 1 . C H5A 1.0177 .23298 -.2688 .041 Uiso calc R 1 . H C6 .8024(3) .21844(6) -.3023(3) .0398(5) Uani d . 1 . C H6A .7742 .23135 -.4250 .048 Uiso calc R 1 . H C7 .6961(3) .19855(7) -.2175(3) .0390(5) Uani d . 1 . C H7A .5954 .19803 -.2819 .047 Uiso calc R 1 . H C8a .8853(2) .18045(6) .0590(3) .0285(4) Uani d . 1 . C C8 .7376(2) .17981(6) -.0412(3) .0350(5) Uani d . 1 . C H8A .6650 .16606 .0147 .042 Uiso calc R 1 . H C9 .9297(2) .16113(6) .2480(3) .0313(5) Uani d . 1 . C C10a 1.1852(2) .18284(6) .2584(3) .0312(5) Uani d . 1 . C C10 1.0721(2) .16298(6) .3418(3) .0328(5) Uani d . 1 . C H10A 1.0984 .15076 .4670 .039 Uiso calc R 1 . H C12 .8815(2) .11545(6) .5705(3) .0362(5) Uani d . 1 . C H12A .9660 .09979 .5444 .043 Uiso calc R 1 . H H12B .9206 .13550 .6655 .043 Uiso calc R 1 . H C13 .7692(3) .09148(6) .6587(3) .0380(5) Uani d . 1 . C H13A .6866 .10753 .6878 .046 Uiso calc R 1 . H H13B .7269 .07236 .5598 .046 Uiso calc R 1 . H C14 .8417(3) .07208(6) .8499(3) .0387(5) Uani d . 1 . C H14A .8858 .09136 .9467 .046 Uiso calc R 1 . H H14B .9237 .05599 .8193 .046 Uiso calc R 1 . H C15 .7343(3) .04812(7) .9468(4) .0411(5) Uani d . 1 . C H15A .6539 .06427 .9818 .049 Uiso calc R 1 . H H15B .6881 .02920 .8493 .049 Uiso calc R 1 . H C16 .8106(3) .02825(7) 1.1337(3) .0401(5) Uani d . 1 . C H16A .8904 .01204 1.0974 .048 Uiso calc R 1 . H H16B .8582 .04728 1.2294 .048 Uiso calc R 1 . H C17 .7073(3) .00437(7) 1.2368(4) .0417(5) Uani d . 1 . C H17A .6274 .02050 1.2732 .050 Uiso calc R 1 . H H17B .6600 -.01479 1.1416 .050 Uiso calc R 1 . H C18 .7858(3) -.01514(7) 1.4235(4) .0411(5) Uani d . 1 . C H18A .8659 -.03113 1.3866 .049 Uiso calc R 1 . H H18B .8331 .00411 1.5181 .049 Uiso calc R 1 . H C19 .6850(3) -.03922(7) 1.5292(4) .0438(6) Uani d . 1 . C H19A .6043 -.02334 1.5653 .053 Uiso calc R 1 . H H19B .6385 -.05870 1.4354 .053 Uiso calc R 1 . H C20 .7645(3) -.05813(7) 1.7158(4) .0426(6) Uani d . 1 . C H20A .8127 -.03864 1.8082 .051 Uiso calc R 1 . H H20B .8441 -.07434 1.6789 .051 Uiso calc R 1 . H C21 .6642(3) -.08182(7) 1.8254(4) .0418(5) Uani d . 1 . C H21A .5817 -.06601 1.8568 .050 Uiso calc R 1 . H H21B .6202 -.10224 1.7361 .050 Uiso calc R 1 . H C22 .7453(3) -.09881(7) 2.0174(3) .0415(5) Uani d . 1 . C H22A .7884 -.07842 2.1075 .050 Uiso calc R 1 . H H22B .8285 -.11447 1.9864 .050 Uiso calc R 1 . H C23 .6446(3) -.12269(8) 2.1243(4) .0532(7) Uani d . 1 . C H23A .7021 -.13294 2.2470 .080 Uiso calc R 1 . H H23B .6034 -.14329 2.0370 .080 Uiso calc R 1 . H H23C .5632 -.10722 2.1579 .080 Uiso calc R 1 . H 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 . 1.767(2) y S C12 . 1.809(2) y C1 C2 . 1.370(3) ? C1 C10a . 1.401(3) ? C2 C3 . 1.396(3) ? C3 C4 . 1.362(3) ? C4 C4a . 1.413(3) y C4a C4b . 1.453(3) y C4a C10a . 1.418(3) y C4b C5 . 1.407(3) y C4b C8a . 1.420(3) y C5 C6 . 1.363(3) ? C6 C7 . 1.397(3) ? C7 C8 . 1.369(3) ? C8 C8a . 1.406(3) ? C8a C9 . 1.455(3) y C9 C10 . 1.350(3) y C10 C10a . 1.439(3) y C12 C13 . 1.527(3) y C13 C14 . 1.524(3) y C14 C15 . 1.526(3) ? C15 C16 . 1.520(3) ? C16 C17 . 1.520(3) ? C17 C18 . 1.519(3) ? C18 C19 . 1.518(3) ? C19 C20 . 1.512(4) ? C20 C21 . 1.523(3) ? C21 C22 . 1.516(3) ? C22 C23 . 1.519(3) ?