#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007244.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_2007244 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 679 _journal_page_last 681 _publ_section_title ; 1,2-Bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)-1,2-diphenylethane Bis(triiodide) and Bis(4-methoxylphenyl)-1,2-bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene) ethane Diperchlorate ; loop_ _publ_author_name 'Rimbaud, Christian' 'Le Magueres, Pierre' 'Ouahab, Lahcene' 'Lorcy, Dominique' 'Robert, Albert' _chemical_formula_moiety 'C26 H26 O2 S6 2+, 2Cl O4 1-' _chemical_formula_sum 'C26 H26 Cl2 O10 S6' _chemical_formula_weight 761.73 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.087(5) _cell_length_b 10.4329(10) _cell_length_c 14.325(9) _cell_angle_alpha 90.00 _cell_angle_beta 104.32(2) _cell_angle_gamma 90.00 _cell_volume 1605.4(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.576 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0384 _refine_ls_wR_factor_obs .0948 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 .62632(5) .07142(6) .20038(4) .0323(2) Uani d . 1 . S S2 .37454(6) .00311(7) .18830(4) .0338(2) Uani d . 1 . S S3 .67477(6) .14482(7) .40932(4) .0393(2) Uani d . 1 . S C1 .4611(2) -.0143(2) .0291(2) .0262(5) Uani d . 1 . C C2 .4903(2) .0166(2) .1307(2) .0284(5) Uani d . 1 . C C3 .5755(2) .0912(2) .3031(2) .0296(5) Uani d . 1 . C C4 .4538(2) .0611(2) .2968(2) .0324(5) Uani d . 1 . C C5 .3885(3) .0789(3) .3756(2) .0511(8) Uani d . 1 . C H5A .4283(13) .0275(17) .4301(6) .077 Uiso calc R 1 . H H5B .3031(6) .0531(18) .3531(6) .077 Uiso calc R 1 . H H5C .3921(18) .1675(5) .3942(11) .077 Uiso calc R 1 . H C6 .8135(3) .1794(4) .3716(2) .0641(10) Uani d . 1 . C H6A .8443(13) .1021(6) .3494(17) .096 Uiso calc R 1 . H H6B .8753(9) .2137(18) .4249(6) .096 Uiso calc R 1 . H H6C .7953(6) .2410(18) .3202(13) .096 Uiso calc R 1 . H C7 .3391(2) -.0805(2) -.0089(2) .0263(5) Uani d . 1 . C C8 .3340(2) -.2139(2) -.0130(2) .0312(5) Uani d . 1 . C H8 .4059(2) -.2618(2) .0100(2) .037 Uiso calc R 1 . H C9 .2225(2) -.2747(2) -.0511(2) .0361(6) Uani d . 1 . C H9 .2195(2) -.3637(2) -.0541(2) .043 Uiso calc R 1 . H C10 .1145(2) -.2042(2) -.0851(2) .0336(5) Uani d . 1 . C C11 .1177(2) -.0708(2) -.0804(2) .0344(5) Uani d . 1 . C H11 .0454(2) -.0231(2) -.1026(2) .041 Uiso calc R 1 . H C12 .2301(2) -.0106(2) -.0421(2) .0317(5) Uani d . 1 . C H12 .2330(2) .0784(2) -.0384(2) .038 Uiso calc R 1 . H C13 -.1048(3) -.2072(3) -.1531(3) .0634(10) Uani d . 1 . C H13A -.1719(4) -.2676(3) -.1709(18) .095 Uiso calc R 1 . H H13B -.1020(10) -.1552(18) -.2078(12) .095 Uiso calc R 1 . H H13C -.1179(12) -.1535(18) -.1020(7) .095 Uiso calc R 1 . H O1 .0098(2) -.2743(2) -.1212(2) .0533(6) Uani d . 1 . O Cl .94548(6) .10232(7) .67378(5) .0447(2) Uani d . 1 . Cl O2 .9014(2) .2061(2) .6082(2) .0675(7) Uani d . 1 . O O3 .8842(3) .1096(3) .7503(2) .0770(8) Uani d . 1 . O O4 1.0767(2) .1145(2) .7117(2) .0687(7) Uani d . 1 . O O5 .9182(2) -.0174(2) .6263(2) .0837(9) Uani d . 1 . O 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 .0270(3) .0421(4) .0272(3) -.0061(2) .0058(2) -.0070(2) S2 .0280(3) .0460(4) .0278(3) -.0061(3) .0077(2) -.0022(3) S3 .0427(4) .0436(4) .0285(3) -.0072(3) .0031(3) -.0074(3) C1 .0243(10) .0262(11) .0266(11) -.0015(9) .0037(8) -.0025(9) C2 .0273(11) .0304(12) .0279(11) -.0015(9) .0077(9) -.0018(9) C3 .0344(12) .0297(12) .0241(11) -.0001(10) .0059(9) -.0023(9) C4 .0346(12) .0376(13) .0249(11) -.0009(10) .0069(9) -.0015(10) C5 .045(2) .080(2) .0329(14) -.007(2) .0181(12) -.0071(15) C6 .0356(15) .098(3) .055(2) -.013(2) .0044(13) -.031(2) C7 .0232(10) .0308(12) .0248(11) -.0045(9) .0057(8) -.0014(9) C8 .0254(11) .0302(12) .0376(13) .0018(9) .0067(9) .0035(10) C9 .0333(12) .0256(12) .0486(15) -.0041(10) .0086(11) -.0016(11) C10 .0253(11) .0370(14) .0373(13) -.0065(10) .0057(9) -.0016(10) C11 .0237(11) .0338(13) .0432(14) .0018(10) .0035(10) .0005(11) C12 .0321(12) .0252(11) .0364(13) -.0008(10) .0059(10) -.0014(10) C13 .0256(13) .065(2) .090(3) -.0095(14) -.0035(14) -.002(2) O1 .0283(9) .0417(11) .082(2) -.0111(8) -.0015(9) -.0054(10) Cl .0410(4) .0382(4) .0548(4) -.0021(3) .0118(3) -.0041(3) O2 .075(2) .061(2) .0588(14) .0025(12) .0021(12) .0123(12) O3 .084(2) .084(2) .073(2) .020(2) .0400(15) .0114(15) O4 .0433(12) .069(2) .087(2) -.0065(11) .0032(12) -.0035(14) O5 .068(2) .0512(15) .133(3) -.0140(12) .027(2) -.039(2) 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 . 1.689(2) yes S1 C3 . 1.714(2) yes S2 C2 . 1.695(2) yes S2 C4 . 1.696(3) yes S3 C3 . 1.735(2) yes S3 C6 . 1.788(3) yes C1 C1 3_655 1.371(4) no C1 C2 . 1.447(3) yes C1 C7 . 1.496(3) yes C3 C4 . 1.366(3) yes C4 C5 . 1.497(3) yes C5 H5A . .96 no C5 H5B . .96 no C5 H5C . .96 no C6 H6A . .96 no C6 H6B . .96 no C6 H6C . .96 no C7 C12 . 1.391(3) no C7 C8 . 1.393(3) no C8 C9 . 1.377(3) no C8 H8 . .93 no C9 C10 . 1.387(3) no C9 H9 . .93 no C10 O1 . 1.362(3) no C10 C11 . 1.393(4) no C11 C12 . 1.382(3) no C11 H11 . .93 no C12 H12 . .93 no C13 O1 . 1.423(4) no C13 H13A . .96 no C13 H13B . .96 no C13 H13C . .96 no Cl O5 . 1.419(2) no Cl O4 . 1.427(2) no Cl O3 . 1.428(3) no Cl O2 . 1.437(2) no