#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010606.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_2010606 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 239 _journal_page_last 241 _publ_section_title ; Meso- and chiral bis([2.2]paracyclophan-4-yl)methane and meso-bis([2.2]paracyclophan-4-yl)sulfide ; loop_ _publ_author_name 'Jones, Peter G.' 'Ernst, Ludger' 'Dix, Ina' 'Wittkowski, Lars' _chemical_formula_sum 'C32 H30 S' _chemical_formula_weight 446.62 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1084(12) _cell_length_b 12.334(2) _cell_length_c 12.826(2) _cell_angle_alpha 94.525(12) _cell_angle_beta 105.516(12) _cell_angle_gamma 105.779(8) _cell_volume 1173.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.264 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0401 _refine_ls_wR_factor_obs .0813 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 .81745(8) .47511(5) .67668(4) .0437(2) Uani d U 1 . S C1 1.2905(3) .6149(2) .8248(2) .0554(7) Uani d U 1 . C H1A 1.4171(3) .6276(2) .8681(2) .066 Uiso calc R 1 . H H1B 1.2688(3) .5689(2) .7529(2) .066 Uiso calc R 1 . H C2 1.1631(3) .5454(2) .8867(2) .0464(6) Uani d U 1 . C H2A 1.1148(3) .4644(2) .8508(2) .056 Uiso calc R 1 . H H2B 1.2342(3) .5483(2) .9633(2) .056 Uiso calc R 1 . H C3 1.0086(3) .5910(2) .8872(2) .0320(5) Uani d U 1 . C C4 .8639(3) .5791(2) .7934(2) .0322(5) Uani d U 1 . C C5 .7714(3) .6586(2) .7841(2) .0364(5) Uani d U 1 . C H5 .6743(3) .6497(2) .7199(2) .044 Uiso calc R 1 . H C6 .8173(3) .7513(2) .8667(2) .0388(5) Uani d U 1 . C C7 .9311(3) .7467(2) .9675(2) .0389(5) Uani d U 1 . C H7 .9449(3) .7984(2) 1.0304(2) .047 Uiso calc R 1 . H C8 1.0246(3) .6679(2) .9774(2) .0373(5) Uani d U 1 . C H8 1.1014(3) .6662(2) 1.0472(2) .045 Uiso calc R 1 . H C9 .7798(3) .8605(2) .8389(2) .0560(7) Uani d U 1 . C H9A .7547(3) .8981(2) .9014(2) .067 Uiso calc R 1 . H H9B .6710(3) .8418(2) .7747(2) .067 Uiso calc R 1 . H C10 .9407(4) .9462(2) .8122(2) .0671(8) Uani d U 1 . C H10A .8932(4) .9733(2) .7431(2) .081 Uiso calc R 1 . H H10B .9949(4) 1.0133(2) .8714(2) .081 Uiso calc R 1 . H C11 1.0852(3) .8951(2) .8006(2) .0445(6) Uani d U 1 . C C12 1.2301(3) .9002(2) .8909(2) .0457(6) Uani d U 1 . C H12 1.2689(3) .9605(2) .9513(2) .055 Uiso calc R 1 . H C13 1.3175(3) .8183(2) .8930(2) .0422(6) Uani d U 1 . C H13 1.4171(3) .8235(2) .9546(2) .051 Uiso calc R 1 . H C14 1.2624(3) .7286(2) .8068(2) .0400(5) Uani d U 1 . C C15 1.1449(3) .7391(2) .7098(2) .0419(6) Uani d U 1 . C H15 1.1239(3) .6887(2) .6444(2) .050 Uiso calc R 1 . H C16 1.0586(3) .8212(2) .7066(2) .0446(6) Uani d U 1 . C H16 .9799(3) .8272(2) .6390(2) .054 Uiso calc R 1 . H C1' .5861(3) .2264(2) .4611(2) .0564(7) Uani d U 1 . C H1'1 .6171(3) .2955(2) .4271(2) .068 Uiso calc R 1 . H H1'2 .5622(3) .1591(2) .4055(2) .068 Uiso calc R 1 . H C2' .7516(3) .2308(2) .5616(2) .0407(6) Uani d U 1 . C H2'1 .7847(3) .1599(2) .5518(2) .049 Uiso calc R 1 . H H2'2 .8555(3) .2959(2) .5625(2) .049 Uiso calc R 1 . H C3' .7142(3) .2433(2) .6705(2) .0324(5) Uani d U 1 . C C4' .7110(3) .3479(2) .71985(15) .0307(5) Uani d U 1 . C C5' .6036(3) .3494(2) .78776(15) .0310(5) Uani d U 1 . C H5' .5976(3) .4204(2) .81821(15) .037 Uiso calc R 1 . H C6' .5046(3) .2488(2) .81202(15) .0316(5) Uani d U 1 . C C7' .5428(3) .1497(2) .7841(2) .0361(5) Uani d U 1 . C H7' .4984(3) .0831(2) .8131(2) .043 Uiso calc R 1 . H C8' .6456(3) .1476(2) .7141(2) .0370(5) Uani d U 1 . C H8' .6700(3) .0788(2) .6953(2) .044 Uiso calc R 1 . H C9' .3370(3) .2458(2) .8434(2) .0423(6) Uani d U 1 . C H9'1 .3609(3) .3168(2) .8943(2) .051 Uiso calc R 1 . H H9'2 .3087(3) .1808(2) .8830(2) .051 Uiso calc R 1 . H C10' .1690(3) .2339(2) .7424(2) .0516(6) Uani d U 1 . C H10C .0706(3) .1656(2) .7424(2) .062 Uiso calc R 1 . H H10D .1272(3) .3015(2) .7507(2) .062 Uiso calc R 1 . H C11' .2071(3) .2234(2) .6335(2) .0354(5) Uani d U 1 . C C12' .2148(3) .1206(2) .5864(2) .0408(6) Uani d U 1 . C H12' .1483(3) .0509(2) .6021(2) .049 Uiso calc R 1 . H C13' .3185(3) .1186(2) .5168(2) .0415(6) Uani d U 1 . C H13' .3220(3) .0475(2) .4849(2) .050 Uiso calc R 1 . H C14' .4178(3) .2196(2) .4929(2) .0386(5) Uani d U 1 . C C15' .3769(3) .3181(2) .5208(2) .0367(5) Uani d U 1 . C H15' .4207(3) .3850(2) .4920(2) .044 Uiso calc R 1 . H C16' .2729(3) .3196(2) .5903(2) .0378(5) Uani d U 1 . C H16' .2461(3) .3877(2) .6086(2) .045 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 S .0491(4) .0388(3) .0325(3) -.0064(3) .0173(3) -.0012(2) C1 .046(2) .063(2) .067(2) .0242(13) .0248(14) .0098(14) C2 .050(2) .0414(13) .0481(14) .0172(12) .0116(12) .0100(11) C3 .0333(12) .0290(11) .0326(11) .0026(10) .0134(10) .0102(9) C4 .0300(12) .0319(11) .0285(11) -.0030(10) .0117(10) .0040(9) C5 .0238(12) .0482(13) .0326(12) .0033(11) .0092(10) .0060(10) C6 .0293(13) .0458(13) .0431(13) .0098(11) .0158(11) .0057(11) C7 .0406(14) .0421(13) .0326(12) .0059(11) .0180(11) -.0017(10) C8 .0364(13) .0415(13) .0276(11) .0019(11) .0090(10) .0082(10) C9 .050(2) .059(2) .062(2) .0264(14) .0143(14) .0037(13) C10 .063(2) .0394(15) .094(2) .0190(14) .012(2) .0104(14) C11 .0401(14) .0314(12) .0555(15) .0016(11) .0106(12) .0178(11) C12 .0436(15) .0365(13) .0447(13) -.0040(12) .0100(12) .0046(10) C13 .0262(13) .0547(15) .0377(13) .0014(12) .0066(11) .0117(11) C14 .0305(13) .0504(14) .0434(13) .0088(11) .0205(11) .0120(11) C15 .0363(14) .0513(14) .0345(12) -.0018(12) .0198(11) .0084(11) C16 .0366(14) .0471(14) .0404(13) -.0018(12) .0068(11) .0206(11) C1' .0419(15) .097(2) .0335(13) .0242(14) .0143(12) .0046(13) C2' .0305(13) .0498(14) .0422(13) .0129(11) .0138(11) -.0020(11) C3' .0186(11) .0420(13) .0349(11) .0114(10) .0041(10) .0027(10) C4' .0227(11) .0365(12) .0256(11) .0020(9) .0033(9) .0021(9) C5' .0285(12) .0355(12) .0242(10) .0060(10) .0053(9) .0006(9) C6' .0257(12) .0413(13) .0246(10) .0064(10) .0056(9) .0077(9) C7' .0311(13) .0369(12) .0362(12) .0074(10) .0043(10) .0135(10) C8' .0282(12) .0380(13) .0435(13) .0163(10) .0023(11) .0065(10) C9' .0363(13) .0544(15) .0362(12) .0088(11) .0158(11) .0086(11) C10' .0336(14) .078(2) .0482(14) .0213(13) .0166(12) .0109(13) C11' .0202(11) .0481(13) .0362(12) .0108(10) .0053(10) .0057(10) C12' .0278(12) .0433(13) .0395(13) .0003(11) .0020(11) .0061(10) C13' .0386(14) .0399(13) .0372(12) .0139(11) -.0013(11) -.0071(10) C14' .0292(13) .0567(15) .0250(11) .0119(11) .0035(10) -.0005(10) C15' .0307(12) .0415(13) .0293(11) .0055(11) .0000(10) .0087(10) C16' .0319(13) .0400(13) .0414(13) .0194(11) .0028(11) .0043(10) 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 C4 . 1.778(2) Y S C4' . 1.780(2) Y C1 C14 . 1.507(3) ? C1 C2 . 1.580(3) ? C2 C3 . 1.507(3) ? C3 C8 . 1.391(3) ? C3 C4 . 1.403(3) ? C4 C5 . 1.382(3) ? C5 C6 . 1.391(3) ? C6 C7 . 1.389(3) ? C6 C9 . 1.508(3) ? C7 C8 . 1.379(3) ? C9 C10 . 1.576(3) ? C10 C11 . 1.507(3) ? C11 C16 . 1.383(3) ? C11 C12 . 1.394(3) ? C12 C13 . 1.382(3) ? C13 C14 . 1.386(3) ? C14 C15 . 1.389(3) ? C15 C16 . 1.376(3) ? C1' C14' . 1.509(3) ? C1' C2' . 1.577(3) ? C2' C3' . 1.512(3) ? C3' C8' . 1.389(3) ? C3' C4' . 1.402(3) ? C4' C5' . 1.389(3) ? C5' C6' . 1.391(3) ? C6' C7' . 1.384(3) ? C6' C9' . 1.509(3) ? C7' C8' . 1.382(3) ? C9' C10' . 1.572(3) ? C10' C11' . 1.513(3) ? C11' C16' . 1.384(3) ? C11' C12' . 1.385(3) ? C12' C13' . 1.383(3) ? C13' C14' . 1.393(3) ? C14' C15' . 1.389(3) ? C15' C16' . 1.383(3) ? _cod_database_code 2010606