#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012045.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_2012045 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 764 _journal_page_last 766 _publ_section_title ; Dispiro[fluorene-9,5'-[1,2,3,4]tetrathiane-6',9''-fluorene] ; loop_ _publ_author_name 'Linden, Anthony' 'Gebert, Andreas' 'Heimgartner, Heinz' _chemical_formula_moiety 'C26 H16 S4' _chemical_formula_sum 'C26 H16 S4' _chemical_formula_iupac 'C26 H16 S4' _chemical_formula_weight 456.65 _chemical_melting_point '445-449' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 13.510(3) _cell_length_b 18.014(7) _cell_length_c 16.795(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4087(2) _cell_formula_units_Z 8 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.484 _diffrn_ambient_temperature 173.0(10) 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 .45038(5) .22763(4) .16179(4) .02654(16) Uani d . 1 . . S S2 .58051(5) .19057(4) .11268(5) .03191(18) Uani d . 1 . . S S3 .54643(6) .08019(4) .09676(5) .03523(19) Uani d . 1 . . S S4 .44196(5) .08806(4) .00826(4) .02887(17) Uani d . 1 . . S C1 .35781(19) .22011(14) .07999(15) .0216(5) Uani d . 1 . . C C2 .38287(19) .27263(13) .01127(15) .0219(5) Uani d . 1 . . C C3 .4582(2) .26935(15) -.04558(16) .0261(6) Uani d . 1 . . C H3 .5057 .2305 -.0447 .031 Uiso calc R 1 . . H C4 .4620(2) .32473(15) -.10374(16) .0281(6) Uani d . 1 . . C H4 .5123 .3228 -.1432 .034 Uiso calc R 1 . . H C5 .3944(2) .38211(16) -.10520(17) .0312(7) Uani d . 1 . . C H5 .3980 .4186 -.1460 .037 Uiso calc R 1 . . H C6 .3209(2) .38693(16) -.04746(17) .0297(6) Uani d . 1 . . C H6 .2751 .4270 -.0477 .036 Uiso calc R 1 . . H C7 .31573(19) .33224(14) .01043(15) .0234(6) Uani d . 1 . . C C8 .24615(19) .32419(14) .07710(16) .0234(6) Uani d . 1 . . C C9 .1712(2) .37109(16) .10286(17) .0294(6) Uani d . 1 . . C H9 .1566 .4155 .0748 .035 Uiso calc R 1 . . H C10 .1180(2) .35174(17) .17053(19) .0346(7) Uani d . 1 . . C H10 .0664 .3833 .1888 .042 Uiso calc R 1 . . H C11 .1392(2) .28701(17) .21175(17) .0304(6) Uani d . 1 . . C H11 .1016 .2745 .2576 .037 Uiso calc R 1 . . H C12 .2152(2) .23992(16) .18673(16) .0274(6) Uani d . 1 . . C H12 .2306 .1962 .2159 .033 Uiso calc R 1 . . H C13 .26800(19) .25820(14) .11819(15) .0228(6) Uani d . 1 . . C C14 .33529(19) .13749(14) .05493(15) .0227(6) Uani d . 1 . . C C15 .2580(2) .13413(14) -.01225(15) .0223(5) Uani d . 1 . . C C16 .2620(2) .16104(15) -.08977(16) .0261(6) Uani d . 1 . . C H16 .3189 .1867 -.1084 .031 Uiso calc R 1 . . H C17 .1810(2) .14963(15) -.13972(16) .0279(6) Uani d . 1 . . C H17 .1830 .1676 -.1929 .033 Uiso calc R 1 . . H C18 .0974(2) .11237(15) -.11294(16) .0261(6) Uani d . 1 . . C H18 .0420 .1065 -.1473 .031 Uiso calc R 1 . . H C19 .0943(2) .08366(15) -.03624(17) .0262(6) Uani d . 1 . . C H19 .0375 .0575 -.0181 .031 Uiso calc R 1 . . H C20 .17496(19) .09358(14) .01342(15) .0220(5) Uani d . 1 . . C C21 .1943(2) .06540(14) .09381(16) .0247(6) Uani d . 1 . . C C22 .1356(2) .01978(15) .14153(17) .0303(6) Uani d . 1 . . C H22 .0721 .0040 .1240 .036 Uiso calc R 1 . . H C23 .1720(2) -.00205(16) .21490(19) .0349(7) Uani d . 1 . . C H23 .1329 -.0330 .2482 .042 Uiso calc R 1 . . H C24 .2651(2) .02085(16) .24053(17) .0331(7) Uani d . 1 . . C H24 .2892 .0048 .2908 .040 Uiso calc R 1 . . H C25 .3236(2) .06696(16) .19341(16) .0299(6) Uani d . 1 . . C H25 .3866 .0832 .2115 .036 Uiso calc R 1 . . H C26 .2878(2) .08888(14) .11929(16) .0249(6) Uani d . 1 . . C 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 .0229(3) .0318(4) .0249(3) -.0022(3) -.0027(3) -.0034(3) S2 .0232(4) .0359(4) .0366(4) -.0015(3) -.0022(3) -.0053(3) S3 .0297(4) .0322(4) .0438(5) .0048(3) -.0071(3) -.0019(3) S4 .0257(3) .0277(3) .0332(4) .0012(3) .0002(3) -.0063(3) C1 .0206(13) .0235(13) .0208(12) -.0026(11) -.0014(11) -.0012(11) C2 .0222(13) .0221(13) .0215(13) -.0040(10) .0002(11) -.0035(11) C3 .0250(14) .0260(14) .0272(14) -.0041(12) .0031(11) -.0039(12) C4 .0266(14) .0329(15) .0248(14) -.0080(12) .0039(12) -.0043(12) C5 .0301(15) .0335(15) .0299(15) -.0083(12) -.0030(12) .0096(13) C6 .0251(14) .0295(14) .0346(16) -.0015(12) -.0033(12) .0035(12) C7 .0204(13) .0246(13) .0251(14) -.0055(11) -.0002(11) -.0019(11) C8 .0189(12) .0272(14) .0239(13) -.0035(11) -.0011(11) -.0060(11) C9 .0276(14) .0281(14) .0324(16) -.0003(12) -.0030(12) -.0033(12) C10 .0238(14) .0406(17) .0394(17) -.0001(13) .0027(13) -.0128(14) C11 .0242(14) .0420(16) .0251(14) -.0070(12) .0030(12) -.0081(13) C12 .0265(14) .0317(15) .0242(14) -.0051(12) .0000(11) -.0029(12) C13 .0207(13) .0264(13) .0214(13) -.0045(11) -.0020(11) -.0051(11) C14 .0221(13) .0241(13) .0218(13) -.0015(11) .0007(11) -.0011(11) C15 .0245(13) .0210(12) .0214(13) -.0011(11) -.0016(11) -.0041(10) C16 .0268(14) .0269(14) .0247(13) -.0058(12) .0037(12) -.0027(11) C17 .0351(15) .0266(14) .0220(14) -.0050(12) .0029(12) -.0003(11) C18 .0279(14) .0259(13) .0245(13) -.0008(11) -.0059(12) -.0052(12) C19 .0245(13) .0266(14) .0276(14) -.0014(11) .0024(11) -.0040(12) C20 .0251(13) .0194(12) .0216(13) -.0009(11) .0023(11) -.0016(10) C21 .0272(14) .0228(13) .0242(14) -.0008(11) .0011(12) -.0013(11) C22 .0286(15) .0274(14) .0349(16) -.0051(12) .0025(13) .0005(12) C23 .0403(17) .0291(15) .0352(16) -.0028(13) .0075(14) .0086(13) C24 .0429(17) .0325(15) .0239(14) .0025(14) -.0010(13) .0052(12) C25 .0319(15) .0305(15) .0274(15) -.0024(12) -.0033(13) .0015(12) C26 .0282(14) .0219(13) .0246(14) -.0012(11) .0013(11) .0008(11) 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 C1 . 1.863(3) yes S1 S2 . 2.0534(11) yes S2 S3 . 2.0585(13) yes S3 S4 . 2.0546(11) yes S4 C14 . 1.867(3) yes C1 C2 . 1.530(3) yes C1 C13 . 1.534(4) yes C1 C14 . 1.576(3) yes C2 C3 . 1.397(4) ? C2 C7 . 1.406(4) ? C3 C4 . 1.397(4) ? C3 H3 . .95 ? C4 C5 . 1.380(4) ? C4 H4 . .95 ? C5 C6 . 1.390(4) ? C5 H5 . .95 ? C6 C7 . 1.386(4) ? C6 H6 . .95 ? C7 C8 . 1.469(4) ? C8 C9 . 1.388(4) ? C8 C13 . 1.406(4) ? C9 C10 . 1.389(4) ? C9 H9 . .95 ? C10 C11 . 1.386(4) ? C10 H10 . .95 ? C11 C12 . 1.396(4) ? C11 H11 . .95 ? C12 C13 . 1.394(4) ? C12 H12 . .95 ? C14 C15 . 1.538(4) yes C14 C26 . 1.532(4) yes C15 C16 . 1.390(4) ? C15 C20 . 1.407(4) ? C16 C17 . 1.395(4) ? C16 H16 . .95 ? C17 C18 . 1.389(4) ? C17 H17 . .95 ? C18 C19 . 1.389(4) ? C18 H18 . .95 ? C19 C20 . 1.384(4) ? C19 H19 . .95 ? C20 C21 . 1.466(4) ? C21 C22 . 1.395(4) ? C21 C26 . 1.400(4) ? C22 C23 . 1.384(4) ? C22 H22 . .95 ? C23 C24 . 1.393(4) ? C23 H23 . .95 ? C24 C25 . 1.393(4) ? C24 H24 . .95 ? C25 C26 . 1.392(4) ? C25 H25 . .95 ? _cod_database_code 2012045