#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200625.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_2200625 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1143 _journal_page_last o1144 _publ_section_title ; 4,5,4',5'-Tetrakis-(2-methyl-thiophen-3-yl)-[2,2']bi[[1,3]dithiolylidene] ; loop_ _publ_author_name 'Gelbrich, Thomas' 'Roberts-Bleming, Susan J.' 'Kalaji, Maher' 'Murphy, Patrick J.' 'Hursthouse, Michael B.' _chemical_formula_moiety 'C26 H20 S8' _chemical_formula_sum 'C26 H20 S8' _chemical_formula_weight 588.90 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.083(2) _cell_length_b 10.0911(10) _cell_length_c 20.304(2) _cell_angle_alpha 90.00 _cell_angle_beta 110.212(3) _cell_angle_gamma 90.00 _cell_volume 5207.5(6) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.502 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .30600(8) .67096(15) .49123(8) .0415(5) Uani d . 1 . . S S2 .37273(8) .43550(15) .53456(8) .0439(5) Uani d . 1 . . S S3 .42453(8) 1.06705(15) .58309(9) .0518(6) Uani d . 1 . . S S4 .56078(8) .62729(17) .60839(9) .0563(6) Uani d . 1 . . S C1 .3113(3) .4987(6) .4825(3) .0386(17) Uani d . 1 . . C C2 .3734(3) .6987(6) .5289(3) .0372(18) Uani d . 1 . . C C3 .4044(3) .5905(6) .5481(3) .0404(19) Uani d . 1 . . C C4 .4177(3) .9012(6) .5965(3) .0430(19) Uani d . 1 . . C C5 .3893(3) .8382(6) .5358(3) .0402(18) Uani d . 1 . . C C6 .3743(3) .9290(6) .4782(3) .0445(19) Uani d . 1 . . C H6 .3544 .9030 .4315 .053 Uiso calc R 1 . . H C7 .3905(3) 1.0539(7) .4956(3) .050(2) Uani d . 1 . . C H7 .3839 1.1255 .4634 .060 Uiso calc R 1 . . H C8 .4396(3) .8443(6) .6688(3) .059(2) Uani d . 1 . . C H8A .4576 .9141 .7019 .089 Uiso calc R 1 . . H H8B .4646 .7737 .6696 .089 Uiso calc R 1 . . H H8C .4109 .8079 .6822 .089 Uiso calc R 1 . . H C9 .4963(3) .6469(6) .5535(3) .0421(18) Uani d . 1 . . C C10 .4625(3) .5907(5) .5810(3) .0371(18) Uani d . 1 . . C C11 .4895(3) .5294(6) .6481(4) .050(2) Uani d . 1 . . C H11 .4721 .4838 .6747 .060 Uiso calc R 1 . . H C12 .5412(4) .5434(6) .6684(4) .060(2) Uani d . 1 . . C H12 .5648 .5105 .7117 .07(2) Uiso calc R 1 . . H C13 .4835(3) .7158(6) .4841(3) .055(2) Uani d . 1 . . C H13A .5161 .7457 .4781 .082 Uiso calc R 1 . . H H13B .4609 .7924 .4826 .082 Uiso calc R 1 . . H H13C .4651 .6542 .4462 .082 Uiso calc R 1 . . H S1' .21151(8) .49490(15) .38943(9) .0447(5) Uani d . 1 . . S S2' .27636(8) .25545(14) .42608(8) .0442(5) Uani d . 1 . . S S3' .06403(9) .44801(17) .16707(9) .0550(6) Uani d . 1 . . S S4' .18921(8) -.08128(16) .23317(9) .0533(6) Uani d . 1 . . S C1' .2727(3) .4263(6) .4383(3) .0425(19) Uani d . 1 . . C C2' .1891(3) .3565(6) .3331(3) .0403(19) Uani d . 1 . . C C3' .2196(3) .2470(6) .3511(3) .0411(18) Uani d . 1 . . C C4' .1274(3) .4661(6) .2253(3) .043(2) Uani d . 1 . . C C5' .1381(3) .3716(6) .2758(3) .0400(19) Uani d . 1 . . C C6' .0935(3) .2866(7) .2663(4) .053(2) Uani d . 1 . . C H6' .0935 .2149 .2966 .064 Uiso calc R 1 . . H C7' .0517(3) .3203(6) .2094(3) .052(2) Uani d . 1 . . C H7' .0188 .2753 .1955 .062 Uiso calc R 1 . . H C8' .1624(3) .5667(6) .2116(4) .065(2) Uani d . 1 . . C H8'1 .1423 .6207 .1711 .098 Uiso calc R 1 . . H H8'2 .1913 .5223 .2017 .098 Uiso calc R 1 . . H H8'3 .1769 .6237 .2529 .098 Uiso calc R 1 . . H C9' .1937(3) .0877(6) .2472(4) .050(2) Uani d . 1 . . C C10' .2098(3) .1138(6) .3174(3) .0409(19) Uani d . 1 . . C C11' .2192(3) -.0040(6) .3592(4) .050(2) Uani d . 1 . . C H11' .2321 -.0030 .4091 .060 Uiso calc R 1 . . H C12' .2079(3) -.1163(7) .3212(4) .061(2) Uani d . 1 . . C H12' .2100 -.2029 .3404 .073 Uiso calc R 1 . . H C13' .1810(3) .1787(6) .1863(3) .056(2) Uani d . 1 . . C H13D .1702 .1270 .1428 .084 Uiso calc R 1 . . H H13E .2122 .2315 .1896 .084 Uiso calc R 1 . . H H13F .1523 .2379 .1862 .084 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 .0423(15) .0463(10) .0335(11) .0032(9) .0100(10) -.0030(7) S2 .0469(15) .0461(10) .0348(11) .0038(9) .0089(9) .0002(8) S3 .0554(16) .0488(11) .0452(12) -.0025(10) .0099(10) -.0084(9) S4 .0460(16) .0726(13) .0467(13) .0028(11) .0115(11) .0059(9) C1 .034(5) .057(4) .024(4) -.007(4) .009(4) -.006(3) C2 .047(6) .044(4) .023(4) .017(4) .015(4) .002(3) C3 .052(6) .046(4) .025(4) .009(4) .015(4) -.003(3) C4 .045(6) .057(4) .023(4) .002(4) .007(4) -.009(3) C5 .039(5) .043(4) .036(5) -.002(4) .009(4) -.006(4) C6 .055(6) .037(4) .038(4) .009(4) .012(4) -.001(4) C7 .045(6) .063(5) .036(5) .011(4) .007(4) .009(3) C8 .082(7) .065(5) .029(5) -.001(4) .016(4) -.013(3) C9 .043(6) .044(4) .040(5) .002(4) .016(4) -.004(3) C10 .037(6) .044(4) .022(4) .000(4) .000(4) -.003(3) C11 .042(7) .066(5) .041(5) -.006(4) .014(4) .006(4) C12 .061(8) .079(5) .031(5) -.004(5) .005(5) .009(4) C13 .053(6) .068(5) .048(5) .011(4) .024(4) .011(4) S1' .0451(15) .0436(10) .0375(11) .0005(9) .0043(10) -.0055(8) S2' .0524(15) .0438(10) .0319(11) .0040(9) .0090(10) .0011(8) S3' .0523(17) .0654(12) .0395(12) .0034(10) .0059(10) -.0060(9) S4' .0601(17) .0509(11) .0438(12) .0020(10) .0116(11) -.0088(8) C1' .058(6) .048(4) .022(4) .003(4) .014(4) .007(3) C2' .051(6) .047(4) .021(4) .005(4) .010(4) .010(3) C3' .048(6) .050(4) .023(4) -.010(4) .009(4) .006(3) C4' .055(6) .034(4) .039(5) .003(4) .014(4) -.006(3) C5' .056(6) .036(4) .029(4) .007(4) .016(4) -.003(3) C6' .060(7) .059(5) .044(5) -.008(5) .023(5) -.011(4) C7' .031(6) .081(5) .033(5) -.010(4) -.002(4) -.020(4) C8' .081(7) .052(4) .054(5) -.003(5) .013(5) -.001(4) C9' .052(6) .065(5) .039(5) .003(4) .021(4) -.004(4) C10' .043(6) .044(4) .041(5) .002(3) .023(4) -.002(4) C11' .062(6) .044(4) .043(5) -.003(4) .017(4) -.002(4) C12' .080(8) .046(4) .066(6) -.004(4) .036(5) -.002(4) C13' .087(7) .054(4) .036(4) .003(4) .034(4) .001(4) 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 C2 . 1.741(7) ? S1 C1 . 1.758(6) ? S2 C1 . 1.755(7) ? S2 C3 . 1.759(7) ? S3 C7 . 1.700(7) ? S3 C4 . 1.716(6) ? S4 C12 . 1.713(7) ? S4 C9 . 1.727(7) ? C1 C1' . 1.336(9) ? C2 C3 . 1.349(8) ? C2 C5 . 1.465(8) ? C3 C10 . 1.482(10) ? C4 C5 . 1.363(8) ? C4 C8 . 1.495(8) ? C5 C6 . 1.430(8) ? C6 C7 . 1.342(8) ? C6 H6 . .950 ? C7 H7 . .950 ? C8 H8A . .980 ? C8 H8B . .980 ? C8 H8C . .980 ? C9 C10 . 1.352(9) ? C9 C13 . 1.501(8) ? C10 C11 . 1.444(9) ? C11 C12 . 1.322(9) ? C11 H11 . .950 ? C12 H12 . .950 ? C13 H13A . .980 ? C13 H13B . .980 ? C13 H13C . .980 ? S1' C1' . 1.753(7) ? S1' C2' . 1.774(6) ? S2' C1' . 1.749(6) ? S2' C3' . 1.753(7) ? S3' C7' . 1.647(7) ? S3' C4' . 1.726(7) ? S4' C12' . 1.717(7) ? S4' C9' . 1.726(6) ? C2' C3' . 1.351(8) ? C2' C5' . 1.475(10) ? C3' C10' . 1.490(8) ? C4' C5' . 1.356(8) ? C4' C8' . 1.479(9) ? C5' C6' . 1.440(9) ? C6' C7' . 1.352(9) ? C6' H6' . .950 ? C7' H7' . .950 ? C8' H8'1 . .980 ? C8' H8'2 . .980 ? C8' H8'3 . .980 ? C9' C10' . 1.365(8) ? C9' C13' . 1.482(8) ? C10' C11' . 1.432(8) ? C11' C12' . 1.346(8) ? C11' H11' . .950 ? C12' H12' . .950 ? C13' H13D . .980 ? C13' H13E . .980 ? C13' H13F . .980 ?