#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011133.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_2011133 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 830 _journal_page_last 831 _publ_section_title ; (3R*,3'R*)-1,1'-Dimethyl-3,3'-biindoline-2,2'-dithione ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Baumeister, Ute' 'Hartung, Helmut' 'Spitzner, Roland' 'Felicetti, Michael' 'Schroth, Werner' _chemical_formula_sum 'C18 H16 N2 S2' _chemical_formula_weight 324.45 _symmetry_cell_setting monoclinic 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 17.635(5) _cell_length_b 8.418(2) _cell_length_c 22.591(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.50(3) _cell_angle_gamma 90.00 _cell_volume 3297.5(14) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.307 _diffrn_ambient_temperature 293(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 .47085(4) .22738(10) .54668(3) .0618(3) Uani d . 1 . . S S2 .36455(5) .21374(12) .75862(3) .0778(3) Uani d . 1 . . S N1 .33494(11) .0865(3) .51114(9) .0465(5) Uani d . 1 . . N N2 .38333(12) -.0958(3) .73988(9) .0537(6) Uani d . 1 . . N C1 .38766(13) .1490(3) .55488(11) .0426(6) Uani d . 1 . . C C2 .35741(13) .1339(3) .61356(11) .0408(6) Uani d . 1 . . C C3 .28249(13) .0468(3) .59512(10) .0416(6) Uani d . 1 . . C C4 .27082(13) .0229(3) .53347(11) .0447(6) Uani d . 1 . . C C5 .20720(16) -.0520(4) .50240(14) .0632(9) Uani d . 1 . . C C6 .15350(17) -.1055(5) .53550(15) .0734(10) Uani d . 1 . . C C7 .16355(16) -.0840(4) .59643(14) .0663(9) Uani d . 1 . . C C8 .22813(14) -.0070(4) .62719(12) .0534(7) Uani d . 1 . . C C9 .34157(16) .0814(4) .44748(11) .0649(9) Uani d . 1 . . C H9A .3550 .1849 .4349 .097 Uiso calc R 1 . . H H9B .2932 .0492 .4238 .097 Uiso calc R 1 . . H H9C .3809 .0067 .4421 .097 Uiso calc R 1 . . H C10 .38775(14) .0556(4) .72262(11) .0500(7) Uani d . 1 . . C C11 .41652(14) .0553(3) .66338(11) .0418(6) Uani d . 1 . . C C12 .43032(13) -.1171(3) .65277(11) .0424(6) Uani d . 1 . . C C13 .40882(14) -.2024(4) .69935(11) .0503(7) Uani d . 1 . . C C14 .41488(19) -.3667(4) .70240(17) .0699(9) Uani d . 1 . . C C15 .4454(2) -.4420(5) .65781(17) .0757(10) Uani d . 1 . . C C16 .46747(18) -.3597(4) .61193(16) .0657(9) Uani d . 1 . . C C17 .45990(16) -.1957(4) .60819(13) .0527(7) Uani d . 1 . . C C18 .35434(19) -.1465(5) .79337(13) .0831(11) Uani d . 1 . . C H18A .3575 -.0596 .8212 .125 Uiso calc R 1 . . H H18B .3849 -.2335 .8120 .125 Uiso calc R 1 . . H H18C .3016 -.1796 .7821 .125 Uiso calc R 1 . . H H2 .3504(12) .244(3) .6289(10) .042(7) Uiso d . 1 . . H H5 .2030(15) -.075(3) .4617(13) .070(9) Uiso d . 1 . . H H6 .1078(16) -.151(4) .5161(12) .074(9) Uiso d . 1 . . H H7 .1247(15) -.118(3) .6195(12) .071(8) Uiso d . 1 . . H H8 .2383(14) .016(3) .6715(12) .061(8) Uiso d . 1 . . H H11 .4623(13) .116(3) .6684(10) .042(7) Uiso d . 1 . . H H14 .4002(15) -.410(3) .7368(13) .066(9) Uiso d . 1 . . H H15 .4516(19) -.565(5) .6604(15) .109(12) Uiso d . 1 . . H H16 .4909(16) -.409(4) .5790(14) .082(10) Uiso d . 1 . . H H17 .4765(16) -.131(4) .5803(13) .070(10) 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 S1 .0543(4) .0662(6) .0715(5) -.0201(4) .0286(4) -.0055(4) S2 .0879(6) .0898(7) .0590(5) .0057(5) .0217(4) -.0261(5) N1 .0435(12) .0581(15) .0393(12) -.0040(11) .0115(9) .0028(11) N2 .0493(13) .0694(18) .0417(12) -.0046(12) .0060(10) .0072(12) C1 .0438(15) .0372(15) .0495(15) -.0004(11) .0157(12) .0024(12) C2 .0401(14) .0405(17) .0437(14) -.0017(12) .0123(11) -.0037(12) C3 .0340(13) .0485(16) .0428(14) .0024(11) .0084(10) .0056(12) C4 .0357(13) .0561(18) .0428(15) -.0036(12) .0083(11) .0071(13) C5 .0493(17) .093(3) .0449(17) -.0145(16) .0020(14) -.0024(17) C6 .0418(16) .110(3) .063(2) -.0250(19) -.0031(14) .0098(19) C7 .0389(16) .097(3) .064(2) -.0143(16) .0094(14) .0180(19) C8 .0394(15) .076(2) .0458(17) .0009(14) .0110(12) .0095(15) C9 .0658(19) .090(2) .0427(16) -.0089(17) .0192(14) .0044(16) C10 .0424(14) .067(2) .0394(14) -.0039(14) .0037(11) -.0057(15) C11 .0372(14) .0464(17) .0414(14) -.0062(13) .0060(11) -.0063(12) C12 .0351(13) .0427(17) .0459(15) -.0032(12) -.0017(11) -.0016(13) C13 .0432(15) .055(2) .0480(16) -.0042(14) -.0027(12) .0027(15) C14 .073(2) .060(3) .070(2) -.0113(18) -.0059(18) .019(2) C15 .081(2) .049(2) .086(3) .0014(18) -.0129(19) -.010(2) C16 .064(2) .057(2) .071(2) .0088(17) -.0029(16) -.0142(19) C17 .0477(16) .055(2) .0524(18) .0017(14) .0005(13) -.0113(16) C18 .083(2) .118(3) .0520(18) -.008(2) .0221(16) .020(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 C1 . 1.649(2) yes S2 C10 . 1.650(3) yes N1 C1 . 1.335(3) yes N1 C4 . 1.424(3) yes N1 C9 . 1.465(3) ? N2 C10 . 1.339(4) yes N2 C13 . 1.413(3) yes N2 C18 . 1.459(3) ? C1 C2 . 1.522(3) yes C2 C3 . 1.502(3) ? C2 C11 . 1.537(3) yes C3 C8 . 1.379(3) ? C3 C4 . 1.385(3) ? C4 C5 . 1.365(4) ? C5 C6 . 1.384(4) ? C6 C7 . 1.367(4) ? C7 C8 . 1.382(4) ? C10 C11 . 1.515(3) yes C11 C12 . 1.498(4) ? C12 C13 . 1.383(3) ? C12 C17 . 1.384(4) ? C13 C14 . 1.388(4) ? C14 C15 . 1.379(5) ? C15 C16 . 1.361(5) ? C16 C17 . 1.388(4) ? _cod_database_code 2011133