#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200278.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_2200278 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m237 _journal_page_last m238 _publ_section_title ; Bis(\m-diphenylphosphido)bis{trans-tricarbonylbis[1-(4- ethoxybutoxy)pentylidene]rhenium} ; loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Petters, Dina' _chemical_formula_moiety 'C52 H64 O10 P2 Re2' _chemical_formula_sum 'C52 H64 O10 P2 Re2' _chemical_formula_iupac '[Re2 (C11 H22 O2)2 (C12 H10 P)2 (C O)6]' _chemical_formula_weight 1283.37 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.294(6) _cell_length_b 12.102(5) _cell_length_c 12.230(6) _cell_angle_alpha 69.86(2) _cell_angle_beta 86.58(2) _cell_angle_gamma 66.39(2) _cell_volume 1305.3(11) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.633 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Re1 1.125433(15) .055541(15) .381509(13) .04152(7) Uani d . 1 . . Re P1 .99320(10) -.09052(10) .43864(8) .0401(2) Uani d . 1 . . P C1 1.2072(5) .0222(4) .2442(4) .0561(10) Uani d . 1 . . C O1 1.2602(4) .0074(4) .1614(3) .0853(11) Uani d . 1 . . O C2 1.2184(5) .1713(5) .3601(4) .0600(11) Uani d . 1 . . C O2 1.2764(5) .2377(4) .3453(4) .0929(13) Uani d . 1 . . O C3 1.2991(5) -.0869(5) .4764(4) .0565(10) Uani d . 1 . . C O3 1.4052(4) -.1641(4) .5222(4) .0861(12) Uani d . 1 . . O C11 1.1079(4) -.2625(4) .4633(4) .0470(9) Uani d . 1 . . C C12 1.2311(5) -.2983(5) .4089(5) .0694(13) Uani d . 1 . . C H12 1.2601 -.2356 .3606 .083 Uiso calc R 1 . . H C13 1.3125(7) -.4273(6) .4257(6) .0884(18) Uani d . 1 . . C H13 1.3957 -.4494 .3886 .106 Uiso calc R 1 . . H C14 1.2741(6) -.5208(5) .4943(6) .0816(16) Uani d . 1 . . C H14 1.3296 -.6067 .5045 .098 Uiso calc R 1 . . H C15 1.1522(7) -.4875(5) .5486(6) .0854(17) Uani d . 1 . . C H15 1.1243 -.5511 .5967 .102 Uiso calc R 1 . . H C16 1.0698(6) -.3594(5) .5326(5) .0711(13) Uani d . 1 . . C H16 .9864 -.3383 .5697 .085 Uiso calc R 1 . . H C21 .8686(4) -.0639(4) .3195(3) .0454(9) Uani d . 1 . . C C22 .7432(5) -.0799(5) .3417(5) .0659(12) Uani d . 1 . . C H22 .7176 -.1022 .4179 .079 Uiso calc R 1 . . H C23 .6548(7) -.0626(6) .2496(6) .0857(18) Uani d . 1 . . C H23 .5697 -.0725 .2651 .103 Uiso calc R 1 . . H C24 .6906(7) -.0316(5) .1374(5) .0813(17) Uani d . 1 . . C H24 .6312 -.0211 .0768 .098 Uiso calc R 1 . . H C25 .8139(7) -.0164(5) .1156(5) .0789(16) Uani d . 1 . . C H25 .8391 .0051 .0392 .095 Uiso calc R 1 . . H C26 .9033(5) -.0326(4) .2051(4) .0596(11) Uani d . 1 . . C H26 .9878 -.0222 .1881 .071 Uiso calc R 1 . . H C4 .9463(4) .2108(4) .2761(4) .0459(9) Uani d . 1 . . C O4 .8191(3) .2241(3) .3075(2) .0495(6) Uani d . 1 . . O C31 .6835(4) .3317(4) .2490(4) .0570(10) Uani d . 1 . . C H31A .7021 .4002 .1903 .068 Uiso calc R 1 . . H H31B .6278 .3658 .3057 .068 Uiso calc R 1 . . H C32 .6024(5) .2832(4) .1925(4) .0562(11) Uani d . 1 . . C H32A .6022 .2035 .2477 .067 Uiso calc R 1 . . H H32B .6494 .2654 .1256 .067 Uiso calc R 1 . . H C33 .4500(5) .3813(4) .1530(4) .0586(11) Uani d . 1 . . C H33A .3992 .3906 .2208 .070 Uiso calc R 1 . . H H33B .4499 .4643 .1060 .070 Uiso calc R 1 . . H C34 .3754(5) .3400(5) .0824(5) .0696(13) Uani d . 1 . . C H34A .3903 .2509 .1228 .084 Uiso calc R 1 . . H H34B .2739 .3927 .0718 .084 Uiso calc R 1 . . H O5 .4311(5) .3543(4) -.0259(3) .0843(11) Uani d . 1 . . O C36 .4003(8) .2918(7) -.0906(6) .0954(19) Uani d . 1 . . C H36A .2989 .3314 -.1142 .114 Uiso calc R 1 . . H H36B .4253 .2023 -.0426 .114 Uiso calc R 1 . . H C37 .4792(10) .2991(8) -.1940(8) .124(3) Uani d . 1 . . C H37A .4573 .2551 -.2374 .187 Uiso calc R 1 . . H H37B .5794 .2594 -.1704 .187 Uiso calc R 1 . . H H37C .4528 .3877 -.2422 .187 Uiso calc R 1 . . H C38 .9572(5) .3110(5) .1647(4) .0604(11) Uani d . 1 . . C H38A 1.0543 .3045 .1631 .073 Uiso calc R 1 . . H H38B .8961 .3959 .1658 .073 Uiso calc R 1 . . H C39 .9159(6) .2981(5) .0533(4) .0728(14) Uani d . 1 . . C H39A .9441 .2076 .0660 .087 Uiso calc R 1 . . H H39B .8132 .3405 .0369 .087 Uiso calc R 1 . . H C40 .9831(7) .3548(7) -.0508(5) .0912(18) Uani d . 1 . . C H40A 1.0854 .3056 -.0379 .109 Uiso calc R 1 . . H H40B .9645 .4422 -.0576 .109 Uiso calc R 1 . . H C41 .9306(8) .3570(7) -.1642(6) .113(3) Uani d . 1 . . C H41A .9788 .3931 -.2268 .170 Uiso calc R 1 . . H H41B .8299 .4084 -.1795 .170 Uiso calc R 1 . . H H41C .9494 .2707 -.1587 .170 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 Re1 .04409(10) .05105(11) .03233(9) -.02332(7) .00368(5) -.01321(6) P1 .0453(5) .0453(5) .0328(5) -.0203(4) .0012(4) -.0144(4) C1 .054(2) .063(3) .043(2) -.019(2) .0047(19) -.015(2) O1 .087(3) .112(3) .051(2) -.029(2) .0243(18) -.037(2) C2 .063(3) .081(3) .048(2) -.043(2) .008(2) -.021(2) O2 .107(3) .120(3) .085(3) -.089(3) .015(2) -.026(3) C3 .051(2) .069(3) .044(2) -.025(2) .0047(19) -.012(2) O3 .051(2) .101(3) .073(3) -.0124(19) -.0067(17) -.012(2) C11 .053(2) .048(2) .041(2) -.0183(18) -.0044(17) -.0173(18) C12 .073(3) .054(3) .072(3) -.020(2) .016(3) -.020(2) C13 .080(4) .066(3) .101(5) -.012(3) .022(3) -.031(3) C14 .086(4) .051(3) .093(4) -.011(3) -.001(3) -.028(3) C15 .101(4) .050(3) .098(5) -.031(3) .010(4) -.017(3) C16 .075(3) .058(3) .084(4) -.030(2) .019(3) -.027(3) C21 .055(2) .042(2) .038(2) -.0174(17) -.0074(17) -.0140(17) C22 .071(3) .076(3) .058(3) -.039(3) -.009(2) -.019(3) C23 .084(4) .103(4) .090(5) -.050(3) -.016(3) -.039(4) C24 .097(4) .077(3) .074(4) -.033(3) -.036(3) -.027(3) C25 .108(4) .078(3) .052(3) -.030(3) -.016(3) -.029(3) C26 .076(3) .060(3) .044(2) -.024(2) -.004(2) -.022(2) C4 .057(2) .046(2) .040(2) -.0255(18) .0003(17) -.0153(17) O4 .0502(15) .0493(15) .0433(16) -.0197(12) -.0026(12) -.0091(13) C31 .053(2) .048(2) .060(3) -.0122(18) -.002(2) -.016(2) C32 .056(2) .048(2) .055(3) -.0153(19) -.006(2) -.011(2) C33 .051(2) .063(3) .055(3) -.024(2) .009(2) -.014(2) C34 .057(3) .077(3) .070(3) -.032(2) -.002(2) -.014(3) O5 .121(3) .095(3) .058(2) -.069(2) .004(2) -.020(2) C36 .116(5) .091(4) .094(5) -.054(4) .007(4) -.035(4) C37 .172(8) .108(6) .106(6) -.057(6) .036(6) -.057(5) C38 .068(3) .059(3) .050(3) -.031(2) .000(2) -.006(2) C39 .094(4) .076(3) .043(3) -.040(3) -.002(2) -.007(2) C40 .098(4) .103(5) .059(3) -.036(4) .021(3) -.021(3) C41 .132(6) .113(5) .054(3) -.015(4) .014(4) -.025(4) 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 Re1 C1 . 1.929(5) ? Re1 C2 . 1.933(5) ? Re1 C3 . 1.979(5) ? Re1 C4 . 2.105(4) y Re1 P1 2_756 2.5328(15) y Re1 P1 . 2.5355(14) y P1 C21 . 1.855(4) ? P1 C11 . 1.860(4) ? P1 Re1 2_756 2.5328(15) ? C1 O1 . 1.156(5) ? C2 O2 . 1.144(5) ? C3 O3 . 1.130(5) ? C11 C16 . 1.376(6) ? C11 C12 . 1.377(6) ? C12 C13 . 1.391(7) ? C13 C14 . 1.345(8) ? C14 C15 . 1.362(8) ? C15 C16 . 1.386(7) ? C21 C22 . 1.378(6) ? C21 C26 . 1.382(6) ? C22 C23 . 1.396(7) ? C23 C24 . 1.362(9) ? C24 C25 . 1.353(8) ? C25 C26 . 1.383(6) ? C4 O4 . 1.304(5) y C4 C38 . 1.514(6) y O4 C31 . 1.476(5) ? C31 C32 . 1.502(6) ? C32 C33 . 1.519(6) ? C33 C34 . 1.507(7) ? C34 O5 . 1.394(7) ? O5 C36 . 1.390(7) ? C36 C37 . 1.458(10) ? C38 C39 . 1.528(7) ? C39 C40 . 1.498(7) ? C40 C41 . 1.507(9) ? _cod_database_code 2200278