#------------------------------------------------------------------------------ #$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007433.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_2007433 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 943 _journal_page_last 945 _publ_section_title ; Hexacarbonyl-1\k^3^C,2\k^3^C-bis{1,2(\h^5^)-1-[2-(trimethylsiloxy)ethyl]- cyclopentadienyl}dimolybdenum(Mo---Mo) ; loop_ _publ_author_name 'Katharine J. Covert' 'Jonathan L. Male' 'David R. Tyler' 'Timothy J. R. Weakley' _chemical_formula_moiety 'C26 H34 Mo2 O8 Si2' _chemical_formula_sum 'C26 H34 Mo2 O8 Si2' _chemical_formula_structural 'Mo2 (C O)6 (C10 H17 OSi)2' _chemical_formula_iupac '[Mo2 (C10 H17 O1 Si1)2 (C1 O1)6]' _chemical_formula_weight 722.60 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 7.863(3) _cell_length_b 8.171(2) _cell_length_c 13.415(3) _cell_angle_alpha 78.11(2) _cell_angle_beta 74.40(3) _cell_angle_gamma 85.12(3) _cell_volume 812.0(9) _cell_formula_units_Z 1 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.478 _diffrn_ambient_temperature 294 _refine_ls_R_factor_obs .031 _refine_ls_wR_factor_obs .033 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_calc_attached_atom Mo .53998(4) .64010(4) .39368(3) .04514(9) Uij ? ? Si .1467(2) 1.1903(2) .15000(10) .0781(5) Uij ? ? O1 .5996(4) .2936(4) .3249(3) .0810(10) Uij ? ? O2 .8189(4) .6832(4) .5127(3) .0850(10) Uij ? ? O3 .8867(4) .6831(5) .2160(3) .1070(10) Uij ? ? O4 .3168(4) 1.0696(3) .1094(2) .0651(9) Uij ? ? C1 .5784(5) .4163(5) .3568(3) .0580(10) Uij ? ? C2 .7143(5) .6596(5) .4727(3) .0600(10) Uij ? ? C3 .7573(6) .6659(6) .2832(4) .0700(10) Uij ? ? C4 .3960(5) .7958(4) .2737(3) .0500(10) Uij ? ? C5 .2687(5) .6952(5) .3507(3) .0530(10) Uij ? ? C6 .2470(5) .7448(5) .4479(3) .0580(10) Uij ? ? C7 .3591(6) .8746(6) .4322(3) .0640(10) Uij ? ? C8 .4537(6) .9071(5) .3254(3) .0570(10) Uij ? ? C9 .4458(6) .7980(5) .1567(3) .0600(10) Uij ? ? C10 .3119(6) .8984(5) .1040(3) .0600(10) Uij ? ? C11 .0362(9) 1.1160(10) .2900(5) .181(4) Uij ? ? C12 -.0179(9) 1.2019(9) .0759(5) .133(3) Uij ? ? C13 .2440(10) 1.3910(9) .1334(10) .225(5) Uij ? ? H1 .210(4) .612(4) .339(3) .050(10) Uiso ? ? H2 .173(5) .696(4) .512(3) .050(10) Uiso ? ? H3 .380(5) .929(5) .479(3) .070(10) Uiso ? ? H4 .541(5) .975(5) .291(3) .060(10) Uiso ? ? H5 .448(4) .691(5) .147(3) .050(10) Uiso ? ? H6 .569(5) .842(5) .123(3) .070(10) Uiso ? ? H7 .191(5) .856(4) .142(3) .050(10) Uiso ? ? H8 .346(6) .880(5) .024(4) .090(10) Uiso ? ? H9 -.061 1.189 .312 .22 Uiso calc C11 H10 -.005 1.006 .299 .22 Uiso calc C11 H11 .118 1.114 .331 .22 Uiso calc C11 H12 -.114 1.273 .103 .16 Uiso calc C12 H13 .034 1.246 .004 .16 Uiso calc C12 H14 -.059 1.093 .083 .16 Uiso calc C12 H15 .327 1.380 .175 .27 Uiso calc C13 H16 .303 1.428 .061 .27 Uiso calc C13 H17 .154 1.471 .156 .27 Uiso calc C13 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 Mo .0442(2) .0450(2) .0459(2) -.00230(10) -.01100(10) -.00810(10) Si .0883(9) .0817(9) .0776(9) .0297(7) -.0379(7) -.0360(7) O1 .097(2) .070(2) .083(2) .007(2) -.023(2) -.037(2) O2 .074(2) .096(2) .093(2) -.028(2) -.038(2) -.003(2) O3 .069(2) .140(3) .089(3) -.012(2) .013(2) -.010(2) O4 .074(2) .051(2) .066(2) .0070(10) -.0150(10) -.0090(10) C1 .060(2) .058(2) .058(2) .003(2) -.014(2) -.015(2) C2 .054(2) .062(2) .062(3) -.008(2) -.018(2) -.004(2) C3 .059(3) .075(3) .069(3) -.002(2) -.013(2) -.006(2) C4 .055(2) .045(2) .052(2) .005(2) -.018(2) -.008(2) C5 .051(2) .056(2) .054(2) .000(2) -.018(2) -.009(2) C6 .054(2) .069(3) .049(2) .012(2) -.014(2) -.012(2) C7 .077(3) .065(3) .060(3) .018(2) -.029(2) -.028(2) C8 .062(2) .043(2) .068(3) -.001(2) -.020(2) -.010(2) C9 .076(3) .051(2) .049(2) .006(2) -.012(2) -.013(2) C10 .071(3) .061(3) .047(2) -.001(2) -.016(2) -.011(2) C11 .145(6) .310(10) .074(4) .133(7) -.027(4) -.057(6) C12 .133(5) .181(7) .115(5) .067(5) -.078(4) -.065(5) C13 .170(8) .100(6) .44(2) .034(5) -.092(9) -.134(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo Mo ? 2_666 3.2190(10) yes Mo C1 ? ? 1.969(4) yes Mo C2 ? ? 1.979(4) yes Mo C3 ? ? 1.932(4) yes Mo C4 ? ? 2.320(4) yes Mo C5 ? ? 2.340(4) yes Mo C6 ? ? 2.364(4) yes Mo C7 ? ? 2.348(4) yes Mo C8 ? ? 2.306(4) yes Si O4 ? ? 1.632(3) yes Si C11 ? ? 1.842(7) no Si C12 ? ? 1.818(6) no Si C13 ? ? 1.816(8) no O1 C1 ? ? 1.152(5) yes O2 C2 ? ? 1.143(4) yes O3 C3 ? ? 1.161(5) yes O4 C10 ? ? 1.419(5) yes C4 C5 ? ? 1.407(5) yes C4 C8 ? ? 1.419(5) yes C4 C9 ? ? 1.509(5) no C5 C6 ? ? 1.407(5) yes C6 C7 ? ? 1.384(6) yes C7 C8 ? ? 1.407(6) yes C9 C10 ? ? 1.515(6) no