#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004936.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_2004936 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1380 _journal_page_last 1384 _publ_section_title ; (Z)-2,3-Bis(4'-[2.2.2]paracyclophanyl)but-2-ene and \m-\h^6^:\h^6^-[(Z)-2,3-Bis(4'-[2.2.2]paracyclophanyl-but-2-ene] -bis[hexafluoroantimonato-F)silver(I)] Toluene Dichloromethane (1/1/1) ; _chemical_formula_iupac 'C52 H52' _chemical_formula_sum 'C52 H52' _chemical_formula_weight 676.94 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 9.692(3) _cell_length_b 13.232(4) _cell_length_c 29.968(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.31(3) _cell_angle_gamma 90.00 _cell_volume 3842.2(19) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.170 _cell_measurement_temperature 178(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 .5404(3) .3111(3) .09287(11) .0421(8) H1A 1 .4697(3) .2573(3) .09465(11) .051 H1B 1 .5041(3) .3641(3) .07244(11) .051 C2 1 .5646(3) .3573(3) .13975(10) .0407(8) H2A 1 .4784(3) .3904(3) .14918(10) .049 H2B 1 .5858(3) .3022(3) .16119(10) .049 C3 1 .6799(3) .4335(2) .14178(9) .0324(7) C4 1 .7879(3) .4278(2) .17327(9) .0305(6) C5 1 .8996(3) .4942(2) .16989(9) .0339(7) H5 1 .9727(3) .4896(2) .19146(9) .041 C6 1 .9084(3) .5662(2) .13657(9) .0339(7) C7 1 .7973(3) .5739(2) .10702(10) .0367(7) H7 1 .7977(3) .6244(2) .08447(10) .044 C8 1 .6856(3) .5094(2) .10968(10) .0373(7) H8 1 .6105(3) .5171(2) .08904(10) .045 C9 1 1.0325(3) .6331(3) .13198(11) .0439(8) H9A 1 1.0296(3) .6860(3) .15530(11) .053 H9B 1 1.0260(3) .6674(3) .10265(11) .053 C10 1 1.1721(3) .5795(3) .13569(11) .0438(8) H10A 1 1.2460(3) .6283(3) .12877(11) .053 H10B 1 1.1874(3) .5564(3) .16682(11) .053 C11 1 1.1823(3) .4898(2) .10472(10) .0366(7) C12 1 1.1703(3) .3914(3) .11986(10) .0387(7) H12 1 1.1648(3) .3795(3) .15104(10) .046 C13 1 1.1661(3) .3099(3) .09108(10) .0392(7) H13 1 1.1580(3) .2435(3) .10279(10) .047 C14 1 1.1736(3) .3237(3) .04524(10) .0404(8) C15 1 1.1904(4) .4219(3) .03001(11) .0485(9) H15 1 1.1990(4) .4336(3) -.00108(11) .058 C16 1 1.1949(4) .5028(3) .05897(10) .0478(9) H16 1 1.2069(4) .5689(3) .04739(10) .057 C17 1 1.1620(4) .2357(3) .01304(11) .0494(9) H17A 1 1.2543(4) .2043(3) .01055(11) .059 H17B 1 1.1351(4) .2623(3) -.01679(11) .059 C18 1 1.0591(4) .1535(3) .02565(11) .0465(8) H18A 1 1.0429(4) .1092(3) -.00059(11) .056 H18B 1 1.1014(4) .1115(3) .04964(11) .056 C19 1 .9210(3) .1916(2) .04126(10) .0369(7) C20 1 .8487(3) .1400(2) .07369(10) .0401(7) H20 1 .8843(3) .0780(2) .08508(10) .048 C21 1 .7259(3) .1771(3) .08968(10) .0408(8) H21 1 .6791(3) .1403(3) .11196(10) .049 C22 1 .6701(3) .2670(2) .07377(10) .0354(7) C23 1 .7403(3) .3172(2) .04083(10) .0366(7) H23 1 .7034(3) .3783(2) .02894(10) .044 C24 1 .8632(3) .2805(2) .02483(10) .0391(7) H24 1 .9089(3) .3168(2) .00217(10) .047 C25 1 .8604(5) .5826(4) .32562(14) .087(2) H25A 1 .8376(5) .6551(4) .32894(14) .104 H25B 1 .9619(5) .5760(4) .32882(14) .104 C26 1 .8193(4) .5510(3) .28031(12) .0628(11) H26A 1 .8724(4) .4895(3) .27303(12) .075 H26B 1 .8479(4) .6046(3) .25943(12) .075 C27 1 .6681(4) .5288(3) .27103(10) .0419(8) C28 1 .6242(3) .4339(2) .25549(9) .0313(6) C29 1 .4840(3) .4120(3) .25291(9) .0364(7) H29 1 .4558(3) .3475(3) .24224(9) .044 C30 1 .3832(3) .4807(3) .26531(10) .0439(8) C31 1 .4281(4) .5760(3) .27878(11) .0511(9) H31 1 .3624(4) .6258(3) .28666(11) .061 C32 1 .5661(4) .5988(3) .28081(11) .0526(9) H32 1 .5932(4) .6652(3) .28926(11) .063 C33 1 .2333(4) .4523(3) .26643(12) .0596(11) H33A 1 .1943(4) .4559(3) .23565(12) .071 H33B 1 .1846(4) .5032(3) .28448(12) .071 C34 1 .2029(3) .3472(3) .28540(12) .0589(10) H34A 1 .1022(3) .3408(3) .28952(12) .071 H34B 1 .2302(3) .2956(3) .26340(12) .071 C35 1 .2762(3) .3259(3) .32919(11) .0436(8) C36 1 .3779(4) .2527(3) .33227(12) .0487(9) H36 1 .3962(4) .2119(3) .30699(12) .058 C37 1 .4529(4) .2378(3) .37124(12) .0481(9) H37 1 .5233(4) .1878(3) .37209(12) .058 C38 1 .4283(3) .2939(2) .40928(11) .0410(8) C39 1 .3239(3) .3655(3) .40689(11) .0411(8) H39 1 .3027(3) .4038(3) .43265(11) .049 C40 1 .2501(3) .3819(3) .36738(10) .0407(8) H40 1 .1803(3) .4323(3) .36634(10) .049 C41 1 .5147(4) .2780(3) .45120(12) .0524(9) H41A 1 .5877(4) .2280(3) .44497(12) .063 H41B 1 .4555(4) .2491(3) .47447(12) .063 C42 1 .5823(4) .3741(3) .46942(10) .0481(9) H42A 1 .5102(4) .4196(3) .48087(10) .058 H42B 1 .6454(4) .3564(3) .49468(10) .058 C43 1 .6624(3) .4288(3) .43430(9) .0368(7) C44 1 .7813(3) .3884(3) .41661(11) .0442(8) H44 1 .8186(3) .3277(3) .42870(11) .053 C45 1 .8463(3) .4353(3) .38166(11) .0510(9) H45 1 .9271(3) .4060(3) .36982(11) .061 C46 1 .7951(4) .5250(3) .36359(11) .0562(10) C47 1 .6791(4) .5656(3) .38212(12) .0524(9) H47 1 .6430(4) .6275(3) .37083(12) .063 C48 1 .6148(3) .5184(2) .41658(10) .0404(7) H48 1 .5348(3) .5485(2) .42861(10) .048 C49 1 .7969(3) .3476(2) .20856(9) .0317(7) C50 1 .7250(3) .3514(2) .24607(9) .0325(7) C51 1 .8992(3) .2657(3) .19818(11) .0404(8) H51A 1 .9928(4) .2939(4) .1992(6) .048 H51B 1 .8790(12) .2386(10) .1683(3) .048 H51C 1 .8926(14) .2115(7) .2203(4) .048 C52 1 .7366(3) .2745(2) .28323(10) .0380(7) H52A 1 .6489(7) .2383(10) .2857(4) .046 H52B 1 .7584(19) .3090(3) .31146(14) .046 H52C 1 .8102(13) .2263(9) .2767(3) .046