#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004937.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_2004937 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _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 '[Ag2 (Sb F6)2 (C52 H52) ] , C7 H8 , C H2 Cl2' _chemical_formula_moiety '[Ag2 (C52 H52) (Sb F6)2] , C7 H8 , C H2 Cl2' _chemical_formula_sum 'C60 H62 Ag2 Cl2 F12 Sb2' _chemical_formula_weight 1541.24 _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' _symmetry_space_group_name_H-M 'C 2/c' _cell_length_a 17.288(3) _cell_length_b 12.159(2) _cell_length_c 27.527(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.06(2) _cell_angle_gamma 90.00 _cell_volume 5742.4(16) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.783 _cell_measurement_temperature 163(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 Ag 1 .73437(2) .48430(3) .377709(14) .03136(12) C1 1 .7260(3) .4828(5) .2319(2) .0321(11) H1A 1 .7341(3) .4024(5) .2352(2) .039 H1B 1 .7436(3) .5060(5) .2006(2) .039 C2 1 .6380(3) .5074(4) .2301(2) .0299(11) H2A 1 .6285(3) .5849(4) .2201(2) .036 H2B 1 .6090(3) .4602(4) .2048(2) .036 C3 1 .6064(3) .4888(4) .2783(2) .0277(10) C4 1 .5552(3) .5626(4) .2965(2) .0250(10) C5 1 .5353(3) .5462(4) .3438(2) .0283(10) H5 1 .5013(3) .5976(4) .3563(2) .034 C6 1 .5627(3) .4587(4) .3733(2) .0282(10) C7 1 .6103(3) .3818(4) .3537(2) .0314(11) H7 1 .6286(3) .3191(4) .3723(2) .038 C8 1 .6311(3) .3973(4) .3067(2) .0310(11) H8 1 .6631(3) .3440(4) .2937(2) .037 C9 1 .5457(3) .4487(5) .4258(2) .0362(12) H9A 1 .5764(3) .3868(5) .4415(2) .043 H9B 1 .4899(3) .4310(5) .4258(2) .043 C10 1 .5648(3) .5535(5) .4563(2) .0354(12) H10A 1 .5230(3) .6081(5) .4474(2) .043 H10B 1 .5647(3) .5352(5) .4913(2) .043 C11 1 .6418(3) .6051(4) .4496(2) .0308(11) C12 1 .7125(3) .5495(4) .4614(2) .0318(11) H12 1 .7124(3) .4768(4) .4740(2) .038 C13 1 .7827(3) .5996(5) .4547(2) .0348(12) H13 1 .8301(3) .5604(5) .4629(2) .042 C14 1 .7848(3) .7071(4) .4362(2) .0343(11) C15 1 .7150(3) .7614(4) .4253(2) .0384(12) H15 1 .7150(3) .8348(4) .4135(2) .046 C16 1 .6446(3) .7112(4) .4311(2) .0356(12) H16 1 .5974(3) .7502(4) .4223(2) .043 C17 1 .8601(3) .7620(5) .4285(2) .0426(13) H17A 1 .8903(3) .7761(5) .4609(2) .051 H17B 1 .8483(3) .8340(5) .4126(2) .051 C18 1 .9107(3) .6961(5) .3976(2) .0398(13) H18A 1 .9504(3) .7456(5) .3864(2) .048 H18B 1 .9385(3) .6385(5) .4183(2) .048 C19 1 .8661(3) .6426(5) .3537(2) .0321(11) C20 1 .8651(3) .5291(5) .3486(2) .0339(11) H20 1 .8954(3) .4854(5) .3724(2) .041 C21 1 .8209(3) .4778(5) .3094(2) .0326(11) H21 1 .8212(3) .3998(5) .3071(2) .039 C22 1 .7758(3) .5395(4) .2734(2) .0311(11) C23 1 .7774(3) .6532(4) .2784(2) .0372(12) H23 1 .7477(3) .6974(4) .2545(2) .045 C24 1 .8220(3) .7032(5) .3178(2) .0380(13) H24 1 .8221(3) .7811(5) .3201(2) .046 C25 1 .5256(3) .6648(4) .2702(2) .0274(10) C26 1 .5561(4) .7696(4) .2950(2) .0425(14) H26A 1 .6020(14) .7529(6) .3185(10) .051 H26B 1 .5156(8) .8026(17) .3123(12) .051 H26C 1 .571(2) .8213(13) .2704(3) .051 Sb 1 .81721(2) .17527(3) .405021(13) .03546(12) F1 1 .8458(3) .0363(3) .38503(15) .0710(13) F2 1 .8713(3) .1511(3) .46660(14) .0728(13) F3 1 .9068(3) .2333(4) .3842(2) .0739(12) F4 1 .7642(3) .2044(4) .3436(2) .084(2) F5 1 .7291(3) .1191(6) .4257(3) .129(2) F6 1 .7918(3) .3167(3) .42440(14) .0642(12) C99 1 .5000 .1917(12) .2500 .096(5) H99A .50 .4631 .2390(12) .2652 .115 H99B .50 .5369 .2390(12) .2348 .115 Cl 1 .4462(2) .0957(3) .2031(2) .1346(13) C91 .50 .9726(6) .4899(8) .0284(3) .062(4) C92 .50 .9627(5) .5743(7) -.0059(4) .060(4) H92 .50 .9262(7) .6313(9) -.0025(5) .072 C93 .50 1.0063(6) .5751(7) -.0451(3) .067(4) H93 .50 .9995(9) .6327(9) -.0685(4) .080 C94 .50 1.0597(5) .4916(9) -.0500(3) .060(4) H94 .50 1.0895(8) .4922(13) -.0768(4) .072 C95 .50 1.0696(5) .4073(7) -.0157(3) .056(3) H95 .50 1.1061(6) .3502(9) -.0191(5) .067 C96 .50 1.0260(5) .4065(7) .0235(3) .043(3) H96 .50 1.0328(8) .3488(8) .0470(4) .051 C97 .50 .9287(13) .4965(18) .0710(8) .091(6)