#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005230.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_2005230 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2051 _journal_page_last 2053 _publ_section_title ; A cis,trans,cis,cis-[4.5.5.5]Fenestrane Derivative ; _chemical_formula_moiety 'C18 H30 O2 Si1' _chemical_formula_sum 'C18 H30 O2 Si1' _chemical_formula_weight 306.51 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 11.212(2) _cell_length_b 8.4300(8) _cell_length_c 19.384(2) _cell_angle_alpha 90 _cell_angle_beta 90.81(1) _cell_angle_gamma 90 _cell_volume 1831.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.111 _cell_measurement_temperature 293(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 .5624(2) .3295(3) .1304(1) .0513(5) C2 1 .5096(2) .4765(3) .0961(1) .0570(6) C3 1 .3739(3) .4688(3) .0963(1) .0676(7) C4 1 .3495(2) .3505(3) .1533(1) .0546(6) C5 1 .2434(2) .2430(5) .1589(1) .0786(9) C6 1 .2912(2) .1126(4) .2081(1) .0689(8) C7 1 .4306(2) .1170(3) .2076(1) .0461(5) C8 1 .4875(3) -.0378(3) .1845(1) .0669(7) C9 1 .4609(4) -.0417(3) .1068(1) .0783(9) C10 1 .4687(2) .1306(3) .0838(1) .0560(6) C11 1 .5933(3) .2030(4) .0762(1) .0705(7) C12 1 .4518(2) .2355(2) .14968(9) .0398(4) C13 1 .7268(2) .1846(4) .2888(2) .0642(7) C14 1 .5812(3) -.0629(3) .3619(2) .0705(7) C15 1 .5471(2) .2891(3) .3983(1) .0599(6) C16 1 .5512(4) .4588(4) .3700(2) .091(1) C17 1 .4232(3) .2598(5) .4266(2) .095(1) C18 1 .6389(4) .2736(5) .4573(2) .099(1) O1 1 .5678(2) .5832(2) .07199(9) .0834(6) O2 1 .4693(1) .1734(2) .27314(6) .0501(4) Si 1 .57961(5) .14323(7) .32776(3) .0449(2) H31 1 .341(2) .566(3) .103(1) .076(2) H32 1 .348(2) .426(3) .052(2) .076(2) H4 1 .360(2) .405(3) .198(1) .076(2) H51 1 .171(2) .288(3) .176(1) .076(2) H52 1 .226(2) .195(3) .116(2) .076(2) H61 1 .265(2) .012(3) .198(1) .076(2) H62 1 .264(2) .134(3) .253(2) .076(2) H81 1 .455(2) -0.127(3) .209(1) .076(2) H82 1 .572(2) -.029(3) .192(1) .076(2) H91 1 .377(2) -.081(3) .100(1) .076(2) H92 1 .517(2) -0.107(3) .084(1) .076(2) H10 1 .412(2) .157(3) .046(1) .076(2) H111 1 .614(2) .247(3) .032(1) .076(2) H112 1 .655(2) .130(3) .096(1) .076(2) H1 1 .619(2) .361(3) .164(1) .076(2) H131 1 .733(3) .290(4) .272(2) .112(3) H132 1 .747(3) .123(4) .249(2) .112(3) H133 1 .789(3) .181(4) .325(2) .112(3) H141 1 .590(3) -0.135(4) .327(2) .112(3) H142 1 .641(3) -.071(4) .397(2) .112(3) H143 1 .508(3) -.080(4) .389(2) .112(3) H161 1 .639(3) .482(4) .352(2) .112(3) H162 1 .504(3) .476(4) .328(2) .112(3) H163 1 .534(3) .535(4) .404(2) .112(3) H171 1 .356(3) .268(4) .390(2) .112(3) H172 1 .406(3) .332(4) .463(2) .112(3) H173 1 .418(3) .150(4) .443(2) .112(3) H181 1 .723(3) .298(4) .439(2) .112(3) H182 1 .645(3) .167(4) .473(2) .112(3) H183 1 .623(3) .347(4) .495(2) .112(3)