#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006425.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_2006425 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1145 _journal_page_last 1148 _publ_section_title ; Octamethylcuneane and Octamethylcubane: the First X-Ray Crystal Structure of a Cuneane ; loop_ _publ_author_name 'Irngartinger, Hermann' 'Strack, Stefan' 'Gleiter, Rolf' 'Brand, Stefan' _chemical_formula_sum 'C16 H24' _chemical_formula_weight 216.37 _symmetry_cell_setting triclinic _symmetry_space_group_name_h-m 'P -1' _cell_length_a 8.5330(10) _cell_length_b 12.0440(10) _cell_length_c 13.670(3) _cell_angle_alpha 91.850(10) _cell_angle_beta 92.110(10) _cell_angle_gamma 100.930(10) _cell_volume 1377.4(6) _cell_formula_units_z 4 _cell_measurement_temperature 218 _exptl_crystal_density_diffrn 1.04 _diffrn_ambient_temperature 218 _refine_ls_R_factor_obs .048 _refine_ls_wR_factor_obs .117 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 C1 .7392(2) -.01790(10) .18390(10) .0279(4) Uani ? C2 .6153(2) -.11690(10) .22560(10) .0280(4) Uani ? C3 .4828(2) -.04610(10) .21030(10) .0281(4) Uani ? C4 .6038(2) .05050(10) .16960(10) .0283(4) Uani ? C5 .5503(2) .05910(10) .27420(10) .0292(4) Uani ? C6 .6798(2) .03280(10) .34570(10) .0308(4) Uani ? C7 .6979(2) -.08920(10) .32860(10) .0311(4) Uani ? C8 .8186(2) .00730(10) .28830(10) .0308(4) Uani ? C9 .8393(2) -.0384(2) .09920(10) .0412(5) Uani ? C10 .5911(2) -.23530(10) .18080(10) .0377(5) Uani ? C11 .3092(2) -.0896(2) .18390(10) .0398(5) Uani ? C12 .5842(2) .13030(10) .09020(10) .0413(5) Uani ? C13 .4468(2) .1420(2) .30360(10) .0437(5) Uani ? C14 .7082(2) .0914(2) .44570(10) .0445(5) Uani ? C15 .7195(3) -.1709(2) .40630(10) .0471(5) Uani ? C16 .9921(2) .0486(2) .3161(2) .0477(5) Uani ? C17 .9471(2) .58210(10) .75010(10) .0302(4) Uani ? C18 .9030(2) .45320(10) .77290(10) .0282(4) Uani ? C19 .7897(2) .43300(10) .68030(10) .0298(4) Uani ? C20 .8326(2) .55840(10) .65780(10) .0326(4) Uani ? C21 .6752(2) .51170(10) .70330(10) .0285(4) Uani ? C22 .6885(2) .54320(10) .81300(10) .0259(4) Uani ? C23 .8111(2) .48470(10) .86280(10) .0263(4) Uani ? C24 .8546(2) .61120(10) .83990(10) .0284(4) Uani ? C25 1.1189(2) .6390(2) .7407(2) .0452(5) Uani ? C26 1.0300(2) .3830(2) .78680(10) .0426(5) Uani ? C27 .7544(2) .3295(2) .61300(10) .0441(5) Uani ? C28 .8515(3) .6160(2) .56230(10) .0535(6) Uani ? C29 .5187(2) .5027(2) .64630(10) .0413(5) Uani ? C30 .5447(2) .5643(2) .86580(10) .0386(5) Uani ? C31 .7911(2) .42590(10) .95740(10) .0369(4) Uani ? C32 .8894(2) .71610(10) .90550(10) .0411(5) Uani ? H9 .909(2) .029(2) .0750(10) .057(6) Uiso ? H9A .768(2) -.069(2) .0440(10) .056(6) Uiso ? H9B .899(2) -.099(2) .1190(10) .057(6) Uiso ? H10 .504(2) -.2880(10) .2130(10) .047(5) Uiso ? H10A .689(2) -.266(2) .1860(10) .058(6) Uiso ? H10B .564(2) -.232(2) .1080(10) .050(6) Uiso ? H11A .258(2) -.030(2) .1610(10) .055(6) Uiso ? H11 .247(2) -.1180(10) .2400(10) .045(5) Uiso ? H11B .290(3) -.158(2) .135(2) .069(7) Uiso ? H12 .586(2) .096(2) .0220(10) .063(6) Uiso ? H12A .674(3) .200(2) .095(2) .073(7) Uiso ? H12B .475(3) .153(2) .097(2) .079(7) Uiso ? H13 .518(3) .220(2) .3250(10) .068(7) Uiso ? H13A .386(2) .118(2) .3590(10) .059(6) Uiso ? H13B .372(3) .158(2) .243(2) .080(7) Uiso ? H14 .744(2) .175(2) .4380(10) .055(6) Uiso ? H14A .608(3) .076(2) .488(2) .076(7) Uiso ? H14B .791(3) .067(2) .484(2) .076(7) Uiso ? H15A .763(3) -.233(2) .376(2) .096(8) Uiso ? H15B .614(3) -.206(2) .436(2) .082(8) Uiso ? H15 .789(3) -.133(2) .462(2) .068(7) Uiso ? H16 1.059(3) .009(2) .277(2) .090(8) Uiso ? H16A 1.014(3) .046(2) .392(2) .083(8) Uiso ? H16B 1.025(3) .125(2) .302(2) .084(8) Uiso ? H25A 1.172(2) .605(2) .6840(10) .057(6) Uiso ? H25B 1.130(2) .725(2) .7280(10) .059(6) Uiso ? H25 1.180(2) .633(2) .8030(10) .054(6) Uiso ? H26 1.095(2) .386(2) .7290(10) .057(6) Uiso ? H26A 1.108(3) .417(2) .841(2) .069(7) Uiso ? H26B .986(2) .304(2) .8030(10) .061(6) Uiso ? H27A .678(2) .268(2) .6450(10) .047(5) Uiso ? H27B .855(2) .304(2) .5970(10) .065(7) Uiso ? H27 .708(2) .350(2) .5490(10) .057(6) Uiso ? H28 .777(3) .575(2) .511(2) .080(7) Uiso ? H28A .959(3) .617(2) .539(2) .079(7) Uiso ? H28B .835(3) .695(2) .569(2) .095(8) Uiso ? H29 .528(2) .471(2) .5810(10) .061(6) Uiso ? H29A .486(3) .574(2) .640(2) .078(7) Uiso ? H29B .432(2) .450(2) .6720(10) .059(6) Uiso ? H30A .454(2) .491(2) .8650(10) .053(6) Uiso ? H30 .570(2) .589(2) .9360(10) .053(6) Uiso ? H30B .503(2) .628(2) .8360(10) .060(6) Uiso ? H31B .749(3) .474(2) 1.006(2) .075(7) Uiso ? H31A .891(2) .415(2) .9850(10) .060(6) Uiso ? H31 .715(3) .350(2) .9470(10) .062(6) Uiso ? H32A .834(2) .707(2) .9710(10) .064(7) Uiso ? H32 .860(2) .779(2) .8720(10) .053(6) Uiso ? H32B 1.005(2) .742(2) .9230(10) .056(6) Uiso ? 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 C1 .0262(7) .0272(7) .0296(7) .0043(6) .0017(6) -.0027(6) C2 .0288(7) .0251(7) .0303(7) .0062(6) .0003(6) -.0007(6) C3 .0262(7) .0260(7) .0320(8) .0052(6) .0003(6) -.0006(6) C4 .0289(7) .0259(7) .0297(7) .0051(6) -.0002(6) -.0004(6) C5 .0286(7) .0264(7) .0331(8) .0069(6) .0023(7) -.0027(6) C6 .0330(8) .0292(7) .0298(8) .0064(6) .0008(7) -.0044(7) C7 .0332(8) .0296(7) .0308(8) .0075(6) -.0018(7) -.0002(6) C8 .0273(8) .0313(8) .0335(8) .0062(6) -.0020(7) -.0045(7) C9 .0378(9) .0442(9) .0405(9) .0051(8) .0098(8) -.0072(8) C10 .0419(9) .0273(8) .0437(9) .0081(7) -.0016(8) -.0048(7) C11 .0278(8) .0424(9) .0480(10) .0050(7) -.0007(8) -.0004(8) C12 .0510(10) .0324(8) .0393(9) .0054(8) -.0043(8) .0059(7) C13 .0427(9) .0393(9) .0520(10) .0172(7) .0056(8) -.0075(8) C14 .0530(10) .0470(10) .0318(9) .0077(9) -.0012(8) -.0104(8) C15 .0580(10) .0450(10) .0399(9) .0136(8) -.0097(9) .0074(8) C16 .0302(9) .0550(10) .0560(10) .0064(8) -.0068(8) -.0107(9) C17 .0276(8) .0293(7) .0332(8) .0039(6) .0026(7) .0031(7) C18 .0263(7) .0286(7) .0301(7) .0062(6) .0011(6) .0006(6) C19 .0316(8) .0313(8) .0265(7) .0058(6) .0027(6) -.0010(6) C20 .0344(8) .0348(8) .0277(7) .0035(7) .0018(7) .0048(7) C21 .0299(8) .0293(7) .0261(7) .0058(6) -.0027(6) .0026(6) C22 .0271(7) .0252(7) .0259(7) .0067(6) .0002(6) .0011(6) C23 .0269(7) .0271(7) .0248(7) .0058(6) -.0023(6) .0008(6) C24 .0303(8) .0257(7) .0289(7) .0052(6) -.0020(6) -.0004(6) C25 .0301(9) .0450(10) .0580(10) -.0008(8) .0051(8) .0056(9) C26 .0337(9) .0395(9) .0580(10) .0154(7) .0002(8) -.0004(8) C27 .0520(10) .0421(9) .0357(9) .0054(8) .0036(8) -.0105(8) C28 .0620(10) .0610(10) .0346(9) .0010(10) .0039(9) .0157(9) C29 .0395(9) .0451(9) .0387(9) .0081(8) -.0125(8) .0045(8) C30 .0363(9) .0407(9) .0411(9) .0137(7) .0052(7) -.0023(8) C31 .0409(9) .0389(9) .0295(8) .0043(7) -.0048(7) .0065(7) C32 .0470(10) .0294(8) .0450(10) .0059(8) -.0070(8) -.0067(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.573(2) yes C1 C4 1.552(2) yes C1 C8 1.553(2) yes C1 C9 1.504(3) no C2 C3 1.552(2) yes C2 C7 1.548(2) yes C2 C10 1.508(2) no C3 C4 1.535(2) yes C3 C5 1.522(2) yes C3 C11 1.501(2) no C4 C5 1.523(2) yes C4 C12 1.498(2) no C5 C6 1.532(2) yes C5 C13 1.508(3) no C6 C7 1.519(2) yes C6 C8 1.517(2) yes C6 C14 1.508(2) no C7 C8 1.531(2) yes C7 C15 1.501(3) no C8 C16 1.500(2) no C9 H9 .98(2) no C9 H9A .97(2) no C9 H9B 1.01(2) no C10 H10 1.01(2) no C10 H10A .98(2) no C10 H10B 1.02(2) no C11 H11A .97(2) no C11 H11 .99(2) no C11 H11B 1.03(2) no C12 H12 1.01(2) no C12 H12A 1.02(2) no C12 H12B 1.02(3) no C13 H13 1.04(2) no C13 H13A .95(2) no C13 H13B 1.07(2) no C14 H14 1.01(2) no C14 H14A 1.05(2) no C14 H14B .96(2) no C15 H15A .99(3) no C15 H15B 1.03(2) no C15 H15 .99(2) no C16 H16 .97(3) no C16 H16A 1.05(2) no C16 H16B .94(2) no C17 C18 1.570(2) yes C17 C20 1.551(2) yes C17 C24 1.550(2) yes C17 C25 1.508(2) no C18 C19 1.548(2) yes C18 C23 1.556(2) yes C18 C26 1.507(3) no C19 C20 1.529(2) yes C19 C21 1.519(2) yes C19 C27 1.501(2) no C20 C21 1.517(2) yes C20 C28 1.499(3) no C21 C22 1.531(2) yes C21 C29 1.505(2) no C22 C23 1.521(2) yes C22 C24 1.522(2) yes C22 C30 1.504(3) no C23 C24 1.544(2) yes C23 C31 1.494(2) no C24 C32 1.501(2) no C25 H25A 1.02(2) no C25 H25B 1.04(2) no C25 H25 1.00(2) no C26 H26 .97(2) no C26 H26A 1.00(2) no C26 H26B .99(2) no C27 H27A 1.00(2) no C27 H27B .99(2) no C27 H27 1.00(2) no C28 H28 .98(2) no C28 H28A .99(2) no C28 H28B .99(3) no C29 H29 .97(2) no C29 H29A .96(2) no C29 H29B .96(2) no C30 H30A 1.06(2) no C30 H30 1.00(2) no C30 H30B 1.00(2) no C31 H31B .99(2) no C31 H31A .95(2) no C31 H31 1.02(2) no C32 H32A 1.02(2) no C32 H32 .97(2) no C32 H32B 1.00(2) no _cod_database_code 2006425