#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009060.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_2009060 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; Di-\m-chloro-bis[tricarbonyl(dicyclohexylphosphine)rhenium] ; _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 'Fl\"orke, Ulrich' _chemical_formula_moiety 'C30 H46 Cl2 O6 P2 Re2' _chemical_formula_sum 'C30 H46 Cl2 O6 P2 Re2' _chemical_formula_iupac '[Re2 Cl2 (C12 H23 P1)2 (C1 O1)6]' _chemical_formula_weight 1007.91 _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 10.112(2) _cell_length_b 19.144(7) _cell_length_c 10.511(3) _cell_angle_alpha 90 _cell_angle_beta 118.35(2) _cell_angle_gamma 90 _cell_volume 1790.7(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.869 _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 .515890(17) .101630(8) .987662(17) .03473(7) Uani d . 1 . . Re P1 .49173(12) .08010(6) .74463(12) .0360(2) Uani d . 1 . . P Cl1 .32090(11) .00666(5) .93382(12) .0428(2) Uani d . 1 . . Cl C1 .6725(5) .1678(2) 1.0387(4) .0438(10) Uani d . 1 . . C O1 .7657(4) .20947(18) 1.0731(4) .0665(9) Uani d . 1 . . O C2 .3793(5) .1782(2) .9150(5) .0441(10) Uani d . 1 . . C O2 .2992(4) .22470(18) .8718(4) .0706(10) Uani d . 1 . . O C3 .5376(6) .1162(2) 1.1806(5) .0516(11) Uani d . 1 . . C O3 .5506(5) .1292(2) 1.2909(4) .0857(13) Uani d . 1 . . O C11 .3164(4) .1075(2) .5849(4) .0440(10) Uani d D 1 . . C H11 .3148 .1587 .5853 .053 Uiso calc R 1 . . H C12 .3109(6) .0854(3) .4436(5) .0629(14) Uani d D 1 . . C H12A .3177 .0349 .4413 .076 Uiso calc R 1 . . H H12B .3964 .1050 .4380 .076 Uiso calc R 1 . . H C13 .1664(6) .1097(3) .3142(5) .0809(18) Uani d D 1 . . C H13A .1656 .1604 .3101 .097 Uiso calc R 1 . . H H13B .1631 .0922 .2262 .097 Uiso calc R 1 . . H C14 .0284(6) .0845(3) .3229(6) .086(2) Uani d D 1 . . C H14A -.0614 .1029 .2417 .103 Uiso calc R 1 . . H H14B .0236 .0339 .3175 .103 Uiso calc R 1 . . H C15 .0345(5) .1081(3) .4610(6) .0777(17) Uani d D 1 . . C H15A -.0525 .0902 .4664 .093 Uiso calc R 1 . . H H15B .0307 .1587 .4622 .093 Uiso calc R 1 . . H C16 .1769(5) .0829(3) .5920(5) .0575(13) Uani d D 1 . . C H16A .1792 .1006 .6795 .069 Uiso calc R 1 . . H H16B .1766 .0323 .5958 .069 Uiso calc R 1 . . H C21 .6452(4) .1111(2) .7104(5) .0451(10) Uani d D 1 . . C H21 .6276 .0911 .6179 .054 Uiso calc R 1 . . H C22 .6421(5) .1907(2) .6943(5) .0538(11) Uani d D 1 . . C H22A .5461 .2049 .6152 .065 Uiso calc R 1 . . H H22B .6529 .2124 .7821 .065 Uiso calc R 1 . . H C23 .7689(5) .2154(3) .6649(6) .0715(15) Uani d D 1 . . C H23A .7521 .1974 .5722 .086 Uiso calc R 1 . . H H23B .7677 .2660 .6598 .086 Uiso calc R 1 . . H C24 .9192(6) .1916(3) .7799(7) .092(2) Uani d D 1 . . C H24A .9401 .2129 .8713 .110 Uiso calc R 1 . . H H24B .9962 .2067 .7558 .110 Uiso calc R 1 . . H C25 .9241(6) .1122(3) .7949(8) .090(2) Uani d D 1 . . C H25A 1.0209 .0983 .8732 .108 Uiso calc R 1 . . H H25B .9133 .0912 .7065 .108 Uiso calc R 1 . . H C26 .7985(5) .0849(3) .8255(6) .0618(14) Uani d D 1 . . C H26A .7993 .0343 .8260 .074 Uiso calc R 1 . . H H26B .8165 .1008 .9200 .074 Uiso calc R 1 . . H H1 .493(6) .011(2) .723(5) .080 Uiso d . 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 .04013(9) .03005(9) .03891(9) -.00345(8) .02277(7) -.00153(8) P1 .0403(5) .0317(5) .0414(6) -.0015(4) .0238(5) -.0010(4) Cl1 .0359(5) .0381(6) .0539(6) -.0025(4) .0209(5) .0068(5) C1 .052(2) .040(2) .045(2) -.005(2) .027(2) -.003(2) O1 .069(2) .051(2) .078(2) -.0241(18) .0329(19) -.0113(18) C2 .055(3) .035(2) .049(2) .001(2) .031(2) -.0033(19) O2 .077(2) .053(2) .088(3) .0189(19) .045(2) .0055(19) C3 .073(3) .037(3) .058(3) -.009(2) .042(3) -.001(2) O3 .145(4) .074(3) .059(2) -.014(3) .065(3) -.013(2) C11 .045(2) .038(2) .044(2) .0002(19) .017(2) .002(2) C12 .071(3) .071(4) .042(3) -.004(3) .023(3) -.001(2) C13 .104(5) .071(4) .042(3) -.005(3) .014(3) .006(3) C14 .076(4) .070(4) .061(4) .002(3) -.008(3) .008(3) C15 .046(3) .072(4) .091(4) .003(3) .013(3) .010(3) C16 .046(2) .060(3) .059(3) -.006(2) .019(2) .005(2) C21 .047(2) .052(3) .052(2) -.004(2) .036(2) -.004(2) C22 .062(3) .050(3) .066(3) -.009(2) .044(3) .001(2) C23 .078(4) .068(4) .097(4) -.023(3) .064(3) -.004(3) C24 .072(4) .089(5) .140(6) -.027(4) .071(4) -.010(4) C25 .060(3) .104(5) .128(6) .000(3) .062(4) -.007(4) C26 .051(3) .067(3) .082(4) .005(2) .044(3) -.005(3) 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 . 1.895(4) ? Re1 C2 . 1.907(4) ? Re1 C3 . 1.954(5) ? Re1 P1 . 2.4824(13) ? Re1 Cl1 3_657 2.5316(12) ? Re1 Cl1 . 2.5404(11) ? P1 C11 . 1.847(4) ? P1 C21 . 1.849(4) ? Cl1 Re1 3_657 2.5317(12) ? C1 O1 . 1.154(5) ? C2 O2 . 1.143(5) ? C3 O3 . 1.130(5) ? C11 C12 . 1.519(6) ? C11 C16 . 1.522(5) ? C12 C13 . 1.521(6) ? C13 C14 . 1.520(7) ? C14 C15 . 1.493(7) ? C15 C16 . 1.523(6) ? C21 C26 . 1.528(6) ? C21 C22 . 1.533(5) ? C22 C23 . 1.530(5) ? C23 C24 . 1.494(7) ? C24 C25 . 1.527(7) ? C25 C26 . 1.541(6) ? _cod_database_code 2009060