#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006980.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_2006980 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 145 _journal_page_last 146 _publ_section_title ; (+-)-7,7,9,9-Tetramethyl-2,3:4,5-dinaphtho-1,6,8- trioxa-7,9-disilacyclonona-2,4-diene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Qiancai Liu' 'Mengxian Ding' 'Yonghua Lin' 'Yan Xing' _chemical_formula_moiety 'C24 H24 O3 Si2' _chemical_formula_sum 'C24 H24 O3 Si2' _chemical_formula_weight 416.61 _chemical_melting_point 172-174\%C _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' _cell_length_a 10.6940(10) _cell_length_b 13.4810(10) _cell_length_c 15.307(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.320(10) _cell_angle_gamma 90.00 _cell_volume 2200.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.258 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0404 _refine_ls_wR_factor_obs .1217 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 Si1 .07382(9) .21983(7) .02170(5) .0446(3) Uani d . 1 . Si Si2 .05193(9) .37634(6) -.13140(6) .0470(3) Uani d . 1 . Si O1 .1127(2) .12045(15) -.03390(13) .0432(5) Uani d . 1 . O O2 .0842(2) .3172(2) -.03994(14) .0520(6) Uani d . 1 . O O3 .1519(2) .3421(2) -.20241(14) .0513(6) Uani d . 1 . O C1 -.1070(4) .0605(3) -.3727(2) .0578(9) Uani d . 1 . C H1 -.188(4) .030(3) -.376(2) .064(11) Uiso d . 1 . H C2 -.0535(4) .0972(3) -.4427(3) .0700(11) Uani d . 1 . C H2 -.090(4) .098(3) -.498(3) .093(14) Uiso d . 1 . H C3 .0612(4) .1464(3) -.4311(2) .0691(11) Uani d . 1 . C H3 .106(4) .174(3) -.484(3) .090(13) Uiso d . 1 . H C4 .1206(4) .1580(3) -.3502(2) .0547(9) Uani d . 1 . C H4 .198(3) .187(3) -.344(2) .048(9) Uiso d . 1 . H C5 .0669(3) .1216(2) -.2744(2) .0408(7) Uani d . 1 . C C6 -.0503(3) .0726(2) -.2868(2) .0450(7) Uani d . 1 . C C7 -.1063(3) .0380(3) -.2123(2) .0533(9) Uani d . 1 . C H7 -.174(3) .006(3) -.220(2) .054(10) Uiso d . 1 . H C8 -.0524(3) .0521(2) -.1299(2) .0465(8) Uani d . 1 . C H8 -.093(3) .028(2) -.082(2) .046(8) Uiso d . 1 . H C9 .0623(3) .1032(2) -.1182(2) .0388(7) Uani d . 1 . C C10 .1245(3) .1358(2) -.1881(2) .0378(7) Uani d . 1 . C C11 .2496(3) .1856(2) -.1754(2) .0392(7) Uani d . 1 . C C12 .3611(3) .1297(2) -.1549(2) .0424(7) Uani d . 1 . C C13 .3606(3) .0266(3) -.1404(2) .0498(8) Uani d . 1 . C H13 .289(3) -.005(2) -.1392(17) .028(7) Uiso d . 1 . H C14 .4690(4) -.0243(3) -.1177(3) .0647(10) Uani d . 1 . C H14 .471(4) -.092(4) -.105(3) .080(13) Uiso d . 1 . H C15 .5836(4) .0256(4) -.1111(3) .0733(12) Uani d . 1 . C H15 .6569(4) -.0093(4) -.0953(3) .050 Uiso calc R 1 . H C16 .5893(4) .1242(4) -.1272(3) .0679(11) Uani d . 1 . C H16 .669(5) .167(3) -.126(3) .096(14) Uiso d . 1 . H C17 .4796(3) .1798(3) -.1495(2) .0512(8) Uani d . 1 . C C18 .4825(4) .2821(3) -.1651(2) .0592(10) Uani d . 1 . C H18 .561(4) .313(3) -.167(3) .082(13) Uiso d . 1 . H C19 .3755(4) .3352(3) -.1821(2) .0545(9) Uani d . 1 . C H19 .373(3) .406(3) -.194(2) .062(10) Uiso d . 1 . H C20 .2588(3) .2863(2) -.1856(2) .0431(7) Uani d . 1 . C C21 .0720(5) .5099(3) -.1124(3) .0843(14) Uani d . 1 . C H21A .0530(5) .5450(3) -.1663(3) .080 Uiso calc R 1 . H H21B .1571(5) .5231(3) -.0912(3) .080 Uiso calc R 1 . H H21C .0164(5) .5314(3) -.0698(3) .080 Uiso calc R 1 . H C22 -.1062(4) .3448(4) -.1792(3) .0782(12) Uani d . 1 . C H22A -.1231(4) .3806(4) -.2330(3) .080 Uiso calc R 1 . H H22B -.1670(4) .3627(4) -.1389(3) .080 Uiso calc R 1 . H H22C -.1110(4) .2749(4) -.1906(3) .080 Uiso calc R 1 . H C23 .1873(4) .2264(3) .1168(3) .0719(11) Uani d . 1 . C H23A .1797(4) .1683(3) .1524(3) .080 Uiso calc R 1 . H H23B .1712(4) .2844(3) .1506(3) .080 Uiso calc R 1 . H H23C .2705(4) .2299(3) .0976(3) .080 Uiso calc R 1 . H C24 -.0877(4) .2075(3) .0541(3) .0720(11) Uani d . 1 . C H24A -.0936(4) .1500(3) .0905(3) .080 Uiso calc R 1 . H H24B -.1442(4) .2007(3) .0027(3) .080 Uiso calc R 1 . H H24C -.1095(4) .2655(3) .0861(3) .080 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 Si1 .0512(5) .0426(5) .0404(5) -.0022(4) .0069(4) .0042(4) Si2 .0563(6) .0377(5) .0478(5) .0059(4) .0098(4) .0056(4) O1 .0473(12) .0408(12) .0415(11) .0015(9) .0041(9) .0056(9) O2 .0663(15) .0428(12) .0475(12) .0020(11) .0093(11) .0057(10) O3 .0616(14) .0455(13) .0484(12) .0069(11) .0139(11) .0076(10) C1 .052(2) .057(2) .063(2) .000(2) -.007(2) -.011(2) C2 .079(3) .081(3) .047(2) .003(2) -.005(2) -.010(2) C3 .076(3) .083(3) .049(2) -.003(2) .009(2) -.004(2) C4 .057(2) .061(2) .048(2) -.006(2) .012(2) -.004(2) C5 .041(2) .035(2) .047(2) .0064(13) .0052(14) -.0022(13) C6 .042(2) .036(2) .057(2) .0027(14) .0012(14) -.0064(14) C7 .037(2) .049(2) .074(2) -.009(2) .004(2) -.006(2) C8 .045(2) .042(2) .054(2) -.0072(14) .011(2) .0056(15) C9 .039(2) .0332(15) .044(2) .0030(13) .0071(13) .0038(13) C10 .036(2) .0294(14) .049(2) .0040(12) .0114(13) .0001(12) C11 .036(2) .045(2) .037(2) -.0031(13) .0083(12) -.0026(13) C12 .038(2) .053(2) .037(2) -.0003(14) .0100(13) -.0090(13) C13 .042(2) .053(2) .055(2) .004(2) .006(2) -.005(2) C14 .064(3) .063(3) .068(2) .019(2) .009(2) -.001(2) C15 .044(2) .095(3) .079(3) .023(2) .000(2) -.009(2) C16 .040(2) .089(3) .074(3) .004(2) .003(2) -.020(2) C17 .041(2) .068(2) .045(2) -.008(2) .0079(14) -.012(2) C18 .045(2) .071(3) .062(2) -.021(2) .010(2) -.011(2) C19 .061(2) .050(2) .054(2) -.017(2) .014(2) -.001(2) C20 .049(2) .042(2) .040(2) -.0019(15) .0116(14) .0009(13) C21 .142(4) .043(2) .072(3) .007(2) .039(3) .004(2) C22 .061(2) .092(3) .081(3) .017(2) .004(2) .019(2) C23 .094(3) .058(2) .060(2) -.013(2) -.012(2) .008(2) C24 .070(3) .070(3) .081(3) .003(2) .031(2) -.004(2) 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 Si1 O2 . 1.626(2) yes Si1 O1 . 1.657(2) ? Si1 C23 . 1.826(4) ? Si1 C24 . 1.840(4) ? Si2 O2 . 1.625(2) yes Si2 O3 . 1.647(2) yes Si2 C21 . 1.833(4) ? Si2 C22 . 1.841(4) ? O1 C9 . 1.381(3) yes O3 C20 . 1.376(4) yes C1 C2 . 1.347(6) ? C1 C6 . 1.415(5) ? C2 C3 . 1.393(6) ? C3 C4 . 1.358(5) ? C4 C5 . 1.420(4) ? C5 C6 . 1.416(4) ? C5 C10 . 1.428(4) ? C6 C7 . 1.406(5) ? C7 C8 . 1.361(5) ? C8 C9 . 1.406(4) ? C9 C10 . 1.373(4) ? C10 C11 . 1.497(4) ? C11 C20 . 1.371(4) ? C11 C12 . 1.425(4) ? C12 C13 . 1.408(5) ? C12 C17 . 1.433(4) ? C13 C14 . 1.369(5) ? C14 C15 . 1.394(6) ? C15 C16 . 1.355(6) ? C16 C17 . 1.412(5) ? C17 C18 . 1.400(5) ? C18 C19 . 1.358(5) ? C19 C20 . 1.409(5) ? _cod_database_code 2006980