#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006196.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_2006196 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 714 _journal_page_last 716 _publ_section_title ; Tetrakis(\m-2-biphenylcarboxylato-O:O')bis[chlororhenium(III)] Bis(dichloromethane) Solvate ; loop_ _publ_author_name 'Cotton, F. Albert' 'Daniels, Lee M.' 'Liu, Jian' 'Ren, Tong' _chemical_name_common ; Dichloro-tetrabiphenylcarboxylate-dirhenium ; _chemical_formula_moiety 'Re2Cl2(O2C13H9)4, 2(CH2Cl2)' _chemical_formula_sum 'C54 H40 Cl6 O8 Re2' _chemical_formula_structural 'Re2Cl2(O2CPhPh)4, 2(CH2Cl2)' _chemical_formula_iupac '[Re2 Cl2 (C13 H9 O2)4], 2CH2 Cl2' _chemical_formula_weight 1401.96 _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 11.364(3) _cell_length_b 11.372(3) _cell_length_c 11.668(4) _cell_angle_alpha 76.13(2) _cell_angle_beta 89.66(3) _cell_angle_gamma 65.21(2) _cell_volume 1321.3(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.762 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0314 _refine_ls_wR_factor_obs .0826 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 Re .04739(2) .54614(2) -.06947(2) .02423(12) Uani d . 1 . Re Cl1 .1474(2) .6495(2) -.2284(2) .0553(4) Uani d . 1 . Cl O1 -.0223(4) .7138(4) -.0120(4) .0340(9) Uani d . 1 . O O2 -.1164(4) .6219(4) .1258(4) .0315(9) Uani d . 1 . O O3 -.1172(4) .6240(4) -.1816(4) .0328(9) Uani d . 1 . O O4 -.2108(4) .5316(4) -.0438(4) .0320(9) Uani d . 1 . O C1 -.0927(5) .7205(6) .0759(5) .0316(13) Uani d . 1 . C C2 -.1428(6) .8433(6) .1164(5) .0353(14) Uani d . 1 . C C3 -.0657(7) .9124(7) .1082(6) .049(2) Uani d . 1 . C H3A .0105(7) .8845(7) .0714(6) .059 Uiso calc R 1 . H C4 -.1015(8) 1.0220(7) .1544(7) .057(2) Uani d . 1 . C H4A -.0488(8) 1.0668(7) .1505(7) .069 Uiso calc R 1 . H C5 -.2161(9) 1.0646(7) .2064(7) .062(2) Uani d . 1 . C H5A -.2410(9) 1.1384(7) .2377(7) .075 Uiso calc R 1 . H C6 -.2935(8) .9979(7) .2120(7) .057(2) Uani d . 1 . C H6A -.3707(8) 1.0283(7) .2469(7) .069 Uiso calc R 1 . H C7 -.2607(6) .8876(6) .1677(6) .041(2) Uani d . 1 . C C8 -.3529(6) .8255(6) .1706(7) .043(2) Uani d . 1 . C C9 -.4075(8) .8234(8) .0656(8) .062(2) Uani d . 1 . C H9A -.3833(8) .8565(8) -.0070(8) .075 Uiso calc R 1 . H C10 -.4994(9) .7708(9) .0702(10) .081(3) Uani d . 1 . C H10A -.5369(9) .7694(9) .0002(10) .097 Uiso calc R 1 . H C11 -.5343(9) .7214(10) .1770(12) .086(3) Uani d . 1 . C H11A -.5959(9) .6873(10) .1788(12) .104 Uiso calc R 1 . H C12 -.4809(10) .7216(11) .2793(10) .086(3) Uani d . 1 . C H12A -.5035(10) .6862(11) .3518(10) .104 Uiso calc R 1 . H C13 -.3916(9) .7756(9) .2748(8) .069(2) Uani d . 1 . C H13A -.3566(9) .7780(9) .3455(8) .083 Uiso calc R 1 . H C14 -.2158(5) .6038(6) -.1474(5) .0305(13) Uani d . 1 . C C15 -.3350(6) .6598(6) -.2291(6) .0366(14) Uani d . 1 . C C16 -.4187(6) .5968(7) -.2051(7) .049(2) Uani d . 1 . C H16A -.4008(6) .5277(7) -.1365(7) .058 Uiso calc R 1 . H C17 -.5269(7) .6369(8) -.2824(8) .059(2) Uani d . 1 . C H17A -.5824(7) .5951(8) -.2663(8) .070 Uiso calc R 1 . H C18 -.5530(7) .7378(9) -.3828(8) .065(2) Uani d . 1 . C H18A -.6255(7) .7636(9) -.4358(8) .078 Uiso calc R 1 . H C19 -.4726(7) .8024(8) -.4067(7) .054(2) Uani d . 1 . C H19A -.4921(7) .8711(8) -.4758(7) .065 Uiso calc R 1 . H C20 -.3635(6) .7666(7) -.3296(6) .042(2) Uani d . 1 . C C21 -.2865(6) .8467(7) -.3547(6) .049(2) Uani d . 1 . C C22 -.2138(9) .8428(12) -.4500(8) .083(3) Uani d . 1 . C H22A -.2112(9) .7884(12) -.4990(8) .100 Uiso calc R 1 . H C23 -.1457(11) .9190(16) -.4723(11) .111(4) Uani d . 1 . C H23A -.0968(11) .9155(16) -.5366(11) .133 Uiso calc R 1 . H C24 -.1480(10) .9989(12) -.4032(14) .105(4) Uani d . 1 . C H24A -.1022(10) 1.0511(12) -.4210(14) .126 Uiso calc R 1 . H C25 -.2185(10) 1.0038(9) -.3054(13) .098(4) Uani d . 1 . C H25A -.2182(10) 1.0563(9) -.2554(13) .117 Uiso calc R 1 . H C26 -.2894(8) .9281(8) -.2843(9) .068(2) Uani d . 1 . C H26A -.3399(8) .9328(8) -.2210(9) .082 Uiso calc R 1 . H C101 -.8435(14) .5755(16) -.5124(11) .127(5) Uani d . 1 . C H10B -.8881(14) .6392(16) -.4665(11) .152 Uiso calc R 1 . H H10C -.8174(14) .4863(16) -.4603(11) .152 Uiso calc R 1 . H Cl2 -.7113(5) .5923(7) -.5506(5) .188(2) Uani d . 1 . Cl Cl3 -.9528(4) .5979(6) -.6249(4) .180(2) Uani d . 1 . Cl 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 Re .0183(2) .0204(2) .0401(2) -.01016(12) .00621(11) -.01529(11) Cl1 .0586(11) .0597(11) .0646(11) -.0402(9) .0270(9) -.0193(9) O1 .031(2) .027(2) .052(2) -.017(2) .013(2) -.018(2) O2 .028(2) .025(2) .046(2) -.012(2) .012(2) -.015(2) O3 .023(2) .033(2) .047(2) -.013(2) .003(2) -.015(2) O4 .024(2) .034(2) .044(2) -.016(2) .002(2) -.013(2) C1 .025(3) .030(3) .048(3) -.015(3) .006(3) -.019(3) C2 .043(4) .025(3) .047(3) -.018(3) .013(3) -.020(3) C3 .063(5) .044(4) .064(4) -.036(4) .023(4) -.031(3) C4 .081(6) .045(4) .077(5) -.046(4) .023(4) -.035(4) C5 .087(6) .043(4) .076(5) -.031(4) .023(5) -.042(4) C6 .060(5) .041(4) .081(5) -.019(4) .025(4) -.040(4) C7 .047(4) .029(3) .051(4) -.014(3) .008(3) -.020(3) C8 .029(3) .030(3) .072(5) -.007(3) .012(3) -.026(3) C9 .060(5) .051(5) .078(6) -.021(4) .000(4) -.024(4) C10 .066(6) .070(6) .121(8) -.032(5) -.015(6) -.041(6) C11 .056(6) .065(6) .158(11) -.039(5) .026(6) -.042(7) C12 .084(7) .106(8) .103(8) -.066(7) .031(6) -.038(6) C13 .074(6) .083(6) .082(6) -.052(5) .029(5) -.039(5) C14 .024(3) .029(3) .045(4) -.010(3) .005(3) -.023(3) C15 .023(3) .036(3) .053(4) -.008(3) .002(3) -.022(3) C16 .029(3) .051(4) .074(5) -.019(3) .004(3) -.026(4) C17 .028(4) .061(5) .096(6) -.018(3) -.006(4) -.039(5) C18 .030(4) .068(5) .094(6) -.008(4) -.018(4) -.039(5) C19 .040(4) .051(4) .058(4) -.004(3) -.010(3) -.019(4) C20 .025(3) .042(4) .055(4) -.004(3) -.002(3) -.024(3) C21 .032(4) .043(4) .056(4) -.007(3) -.007(3) -.001(3) C22 .058(5) .126(9) .075(6) -.050(6) .009(5) -.020(6) C23 .075(7) .156(13) .094(8) -.065(9) .014(6) .005(8) C24 .058(6) .078(7) .159(12) -.037(6) -.004(7) .019(8) C25 .072(7) .051(5) .177(12) -.032(5) .012(7) -.035(6) C26 .060(5) .051(5) .098(7) -.024(4) .015(5) -.026(5) C101 .135(11) .168(14) .102(9) -.087(11) -.004(8) -.038(9) Cl2 .173(4) .303(7) .191(4) -.168(5) .071(4) -.126(5) Cl3 .145(3) .300(6) .109(3) -.102(4) -.008(2) -.060(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 Re Re 2_565 2.2363(7) y Re Cl1 . 2.482(2) y Re O1 . 2.013(4) y Re O2 2_565 2.009(4) y Re O3 . 2.019(4) y Re O4 2_565 2.017(4) y O1 C1 . 1.294(7) y O2 C1 . 1.268(7) y O3 C14 . 1.279(7) y O4 C14 . 1.275(7) y C1 C2 . 1.465(8) ? C2 C3 . 1.391(9) ? C2 C7 . 1.405(9) ? C3 C4 . 1.380(9) ? C4 C5 . 1.379(11) ? C5 C6 . 1.374(11) ? C6 C7 . 1.376(9) ? C7 C8 . 1.486(9) ? C8 C13 . 1.365(11) ? C8 C9 . 1.387(11) ? C9 C10 . 1.400(12) ? C10 C11 . 1.368(15) ? C11 C12 . 1.343(15) ? C12 C13 . 1.384(12) ? C14 C15 . 1.466(8) ? C15 C20 . 1.396(9) ? C15 C16 . 1.404(9) ? C16 C17 . 1.371(10) ? C17 C18 . 1.361(12) ? C18 C19 . 1.382(11) ? C19 C20 . 1.388(9) ? C20 C21 . 1.491(10) ? C21 C26 . 1.368(11) ? C21 C22 . 1.378(12) ? C22 C23 . 1.37(2) ? C23 C24 . 1.35(2) ? C24 C25 . 1.39(2) ? C25 C26 . 1.389(12) ? C101 Cl2 . 1.638(13) ? C101 Cl3 . 1.710(12) ?