data_2200109 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m143 _journal_page_last m144 _publ_section_title ; W~2~Ir~2~(\m~4~-\h^2^-C~2~Ph~2~)(\m-CO)~4~(CO)~4~(\h-C~5~H~4~Me)~2~ ; loop_ _publ_author_name 'Lucas, Nigel T.' 'Notaras, Eleni G. A.' 'Humphrey, Mark G.' _chemical_formula_moiety 'C34 H24 Ir2 O8 W2' _chemical_formula_sum 'C34 H24 Ir2 O8 W2' _chemical_formula_structural ; (C2 (C6 H5)2) (C5 H4 (C H3))2 (C O)10 Ir2 W2 ; _chemical_formula_iupac '[W2 Ir2 (C6 H7)2 (C14 H10) (C O)10]' _chemical_formula_weight 1312.70 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 16.80730(10) _cell_length_b 9.58490(10) _cell_length_c 19.0626(2) _cell_angle_alpha 90 _cell_angle_beta 90.8932(6) _cell_angle_gamma 90 _cell_volume 3070.54(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 2.839 _diffrn_ambient_temperature 200 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Ir(1) .148940(10) .20159(2) .049837(9) .01724(4) Uani d ? . 1.000 Ir(2) .216880(10) .18402(2) .178536(9) .01782(5) Uani d ? . 1.000 W(1) .153520(10) .44096(2) .135326(9) .01711(5) Uani d ? . 1.000 W(2) .310160(10) .13818(2) .059620(10) .01980(5) Uani d ? . 1.000 O(1) .1089(3) .2248(5) -.1057(2) .0500(10) Uani d ? . 1.000 O(2) .0220(2) -.0166(5) .0797(2) .0470(10) Uani d ? . 1.000 O(3) .2880(3) .2269(5) .3244(2) .0460(10) Uani d ? . 1.000 O(4) .1074(2) -.0458(4) .2296(2) .0410(10) Uani d ? . 1.000 O(5) -.0068(2) .3827(4) .0582(2) .0370(10) Uani d ? . 1.000 O(6) .2027(2) -.0904(4) -.0083(2) .0360(10) Uani d ? . 1.000 O(7) .0551(2) .2954(4) .2506(2) .0330(10) Uani d ? . 1.000 O(8) .3306(2) -.0718(4) .1817(2) .0390(10) Uani d ? . 1.000 C(1) .1217(3) .2194(5) -.0480(3) .0260(10) Uani d ? . 1.000 C(2) .0685(3) .0666(5) .0683(3) .0270(10) Uani d ? . 1.000 C(3) .2633(3) .2107(5) .2698(3) .0260(10) Uani d ? . 1.000 C(4) .1486(3) .0389(5) .2102(3) .0250(10) Uani d ? . 1.000 C(5) .0598(3) .3777(5) .0792(3) .0250(10) Uani d ? . 1.000 C(6) .2281(3) .0107(5) .0194(3) .0260(10) Uani d ? . 1.000 C(7) .1018(3) .3293(5) .2090(3) .0230(10) Uani d ? . 1.000 C(8) .3072(3) .0207(5) .1459(3) .0270(10) Uani d ? . 1.000 C(9) .0678(3) .6138(5) .1670(3) .0270(10) Uani d ? . 1.000 C(10) .1022(3) .6548(5) .1021(3) .0310(10) Uani d ? . 1.000 C(11) .1830(3) .6734(5) .1139(3) .0290(10) Uani d ? . 1.000 C(12) .1995(3) .6479(5) .1865(3) .0280(10) Uani d ? . 1.000 C(13) .1278(3) .6145(5) .2193(3) .0270(10) Uani d ? . 1.000 C(14) .1156(4) .5971(6) .2970(3) .039(2) Uani d ? . 1.000 C(15) .4005(3) .1811(5) -.0305(3) .0290(10) Uani d ? . 1.000 C(16) .4394(3) .2027(6) .0349(3) .0300(10) Uani d ? . 1.000 C(17) .4410(3) .0753(6) .0712(3) .035(2) Uani d ? . 1.000 C(18) .4020(3) -.0250(6) .0278(3) .0320(10) Uani d ? . 1.000 C(19) .3789(3) .0389(6) -.0362(3) .0300(10) Uani d ? . 1.000 C(20) .3470(4) -.0314(6) -.1011(3) .039(2) Uani d ? . 1.000 C(21) .3354(3) .4910(5) -.0265(3) .0270(10) Uani d ? . 1.000 C(22) .3487(3) .5719(6) -.0853(3) .036(2) Uani d ? . 1.000 C(23) .2859(4) .6143(6) -.1272(3) .040(2) Uani d ? . 1.000 C(24) .2097(4) .5834(6) -.1080(3) .0350(10) Uani d ? . 1.000 C(25) .1959(3) .5034(5) -.0480(3) .0260(10) Uani d ? . 1.000 C(26) .2592(3) .4516(5) -.0067(2) .0200(10) Uani d ? . 1.000 C(27) .2411(3) .3534(5) .0526(2) .0170(10) Uani d ? . 1.000 C(28) .2804(3) .3411(5) .1228(2) .0170(10) Uani d ? . 1.000 C(29) .3540(3) .4160(5) .1501(2) .0200(10) Uani d ? . 1.000 C(30) .4084(3) .3466(5) .1944(3) .0270(10) Uani d ? . 1.000 C(31) .4766(3) .4108(6) .2191(3) .035(2) Uani d ? . 1.000 C(32) .4941(3) .5452(6) .1994(3) .037(2) Uani d ? . 1.000 C(33) .4421(3) .6167(6) .1564(3) .035(2) Uani d ? . 1.000 C(34) .3726(3) .5533(5) .1323(3) .0270(10) Uani d ? . 1.000 H(9) .0136 .5902 .1737 .033 Uiso c ? . 1.000 H(10) .0746 .6670 .0587 .037 Uiso c ? . 1.000 H(11) .2209 .6986 .0796 .035 Uiso c ? . 1.000 H(12) .2503 .6527 .2088 .034 Uiso c ? . 1.000 H(14c) .0815 .6688 .3133 .047 Uiso c ? . 1.000 H(14a) .0921 .5087 .3056 .047 Uiso c ? . 1.000 H(14b) .1654 .6027 .3209 .047 Uiso c ? . 1.000 H(15) .3905 .2507 -.0650 .034 Uiso c ? . 1.000 H(16) .4607 .2886 .0514 .036 Uiso c ? . 1.000 H(17) .4638 .0591 .1164 .042 Uiso c ? . 1.000 H(18) .3929 -.1198 .0398 .039 Uiso c ? . 1.000 H(20a) .2986 .0119 -.1153 .047 Uiso c ? . 1.000 H(20b) .3847 -.0234 -.1375 .047 Uiso c ? . 1.000 H(20c) .3377 -.1272 -.0914 .047 Uiso c ? . 1.000 H(23) .3797 .4614 .0013 .032 Uiso c ? . 1.000 H(24) .4015 .5981 -.0968 .043 Uiso c ? . 1.000 H(25) .2953 .6647 -.1692 .048 Uiso c ? . 1.000 H(26) .1660 .6165 -.1356 .042 Uiso c ? . 1.000 H(27) .1427 .4837 -.0349 .031 Uiso c ? . 1.000 H(30) .3979 .2529 .2077 .032 Uiso c ? . 1.000 H(31) .5118 .3619 .2499 .042 Uiso c ? . 1.000 H(32) .5420 .5882 .2155 .045 Uiso c ? . 1.000 H(33) .4537 .7100 .1431 .042 Uiso c ? . 1.000 H(34) .3370 .6045 .1029 .032 Uiso c ? . 1.000 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 Ir(1) .01412(9) .01851(9) .01902(9) -.00117(6) -.00188(6) -.00069(7) Ir(2) .01734(9) .01721(9) .01886(9) -.00004(6) -.00177(7) .00199(7) W(1) .01562(9) .01679(9) .01890(10) .00141(7) -.00072(7) .00003(7) W(2) .01539(9) .02040(10) .02360(10) .00306(7) -.00027(7) .00005(7) O(1) .065(3) .058(3) .024(2) -.022(2) -.012(2) .003(2) O(2) .041(2) .054(3) .045(2) -.028(2) .000(2) .000(2) O(3) .056(3) .053(3) .029(2) -.014(2) -.014(2) .002(2) O(4) .041(2) .037(2) .044(2) -.016(2) .001(2) .011(2) O(5) .019(2) .047(2) .045(2) .008(2) -.011(2) -.010(2) O(6) .034(2) .025(2) .049(2) -.003(2) .001(2) -.010(2) O(7) .033(2) .035(2) .032(2) -.001(2) .011(2) .005(2) O(8) .042(2) .035(2) .042(2) .016(2) .002(2) .012(2) C(1) .022(2) .029(3) .026(3) -.006(2) -.002(2) .000(2) C(2) .024(3) .034(3) .022(2) -.005(2) -.002(2) -.003(2) C(3) .029(3) .023(2) .025(3) .000(2) -.002(2) .005(2) C(4) .027(3) .026(3) .022(2) .002(2) -.002(2) -.002(2) C(5) .025(3) .026(2) .023(2) .003(2) -.002(2) -.001(2) C(6) .023(2) .026(3) .029(3) .000(2) .003(2) .003(2) C(7) .023(2) .023(2) .024(2) .003(2) -.003(2) .001(2) C(8) .026(3) .020(2) .033(3) .006(2) .003(2) .001(2) C(9) .028(3) .023(2) .031(3) .007(2) .002(2) -.002(2) C(10) .038(3) .022(2) .033(3) .010(2) -.003(2) .003(2) C(11) .032(3) .020(2) .035(3) .002(2) .009(2) .003(2) C(12) .026(3) .022(2) .036(3) -.003(2) -.001(2) -.008(2) C(13) .031(3) .020(2) .031(3) .001(2) .000(2) -.007(2) C(14) .049(4) .039(3) .030(3) -.009(3) .007(3) -.010(3) C(15) .023(3) .032(3) .032(3) .001(2) .008(2) -.002(2) C(16) .017(2) .039(3) .035(3) -.002(2) .000(2) -.004(2) C(17) .015(2) .048(3) .042(3) .011(2) .002(2) -.002(3) C(18) .026(3) .035(3) .036(3) .014(2) .009(2) .003(2) C(19) .025(3) .032(3) .034(3) .006(2) .007(2) -.004(2) C(20) .045(4) .038(3) .035(3) -.005(3) .008(3) -.007(3) C(21) .030(3) .023(2) .028(3) -.002(2) .005(2) -.002(2) C(22) .040(3) .031(3) .036(3) -.011(2) .012(3) -.001(2) C(23) .065(4) .027(3) .029(3) -.009(3) .009(3) .005(2) C(24) .053(4) .026(3) .025(3) .003(3) -.006(2) .002(2) C(25) .031(3) .022(2) .024(2) -.001(2) .001(2) .002(2) C(26) .022(2) .016(2) .021(2) -.001(2) .000(2) .002(2) C(27) .013(2) .019(2) .019(2) -.001(2) .003(2) .001(2) C(28) .011(2) .021(2) .018(2) -.002(2) -.004(2) .002(2) C(29) .013(2) .027(2) .020(2) .000(2) .000(2) -.002(2) C(30) .020(2) .031(3) .029(3) -.003(2) -.005(2) .000(2) C(31) .024(3) .042(3) .039(3) -.002(2) -.013(2) .001(3) C(32) .024(3) .041(3) .047(3) -.012(2) -.010(2) -.011(3) C(33) .031(3) .029(3) .044(3) -.007(2) -.003(2) -.008(2) C(34) .022(2) .027(3) .031(3) -.002(2) -.003(2) -.004(2) 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 Ir(1) Ir(2) . . 2.6951(2) yes Ir(1) W(1) . . 2.8145(2) yes Ir(1) W(2) . . 2.7804(2) yes Ir(1) C(1) . . 1.920(5) no Ir(1) C(2) . . 1.908(5) no Ir(1) C(5) . . 2.331(5) no Ir(1) C(6) . . 2.340(5) no Ir(1) C(27) . . 2.125(4) yes Ir(2) W(1) . . 2.8018(2) yes Ir(2) W(2) . . 2.8109(3) yes Ir(2) C(3) . . 1.913(5) no Ir(2) C(4) . . 1.907(5) no Ir(2) C(7) . . 2.461(5) no Ir(2) C(8) . . 2.274(5) no Ir(2) C(28) . . 2.138(4) yes W(1) C(5) . . 1.985(5) no W(1) C(7) . . 1.977(5) no W(1) C(9) . . 2.283(5) no W(1) C(10) . . 2.308(5) no W(1) C(11) . . 2.320(5) no W(1) C(12) . . 2.336(5) no W(1) C(13) . . 2.354(5) no W(1) C(27) . . 2.331(4) yes W(1) C(28) . . 2.353(4) yes W(2) C(6) . . 1.988(5) no W(2) C(8) . . 1.994(5) no W(2) C(15) . . 2.346(5) no W(2) C(16) . . 2.314(5) no W(2) C(17) . . 2.287(5) no W(2) C(18) . . 2.286(5) no W(2) C(19) . . 2.375(5) no W(2) C(27) . . 2.369(4) yes W(2) C(28) . . 2.345(4) yes O(1) C(1) . . 1.120(6) no O(2) C(2) . . 1.140(6) no O(3) C(3) . . 1.124(6) no O(4) C(4) . . 1.134(6) no O(5) C(5) . . 1.184(6) no O(6) C(6) . . 1.179(6) no O(7) C(7) . . 1.170(6) no O(8) C(8) . . 1.183(6) no C(9) C(10) . . 1.429(7) no C(9) C(13) . . 1.406(7) no C(9) H(9) . . .95 no C(10) C(11) . . 1.384(8) no C(10) H(10) . . .95 no C(11) C(12) . . 1.429(7) no C(11) H(11) . . .95 no C(12) C(13) . . 1.404(7) no C(12) H(12) . . .95 no C(13) C(14) . . 1.506(8) no C(14) H(14c) . . .95 no C(14) H(14a) . . .95 no C(14) H(14b) . . .95 no C(15) C(16) . . 1.414(7) no C(15) C(19) . . 1.414(7) no C(15) H(15) . . .95 no C(16) C(17) . . 1.404(8) no C(16) H(16) . . .95 no C(17) C(18) . . 1.423(8) no C(17) H(17) . . .95 no C(18) C(19) . . 1.413(7) no C(18) H(18) . . .95 no C(19) C(20) . . 1.500(8) no C(20) H(20a) . . .95 no C(20) H(20b) . . .95 no C(20) H(20c) . . .95 no C(21) C(22) . . 1.385(7) no C(21) C(26) . . 1.392(7) no C(21) H(23) . . .95 no C(22) C(23) . . 1.375(9) no C(22) H(24) . . .95 no C(23) C(24) . . 1.370(9) no C(23) H(25) . . .95 no C(24) C(25) . . 1.400(7) no C(24) H(26) . . .95 no C(25) C(26) . . 1.405(7) no C(25) H(27) . . .95 no C(26) C(27) . . 1.506(6) no C(27) C(28) . . 1.487(6) yes C(28) C(29) . . 1.516(6) no C(29) C(30) . . 1.401(7) no C(29) C(34) . . 1.397(7) no C(30) C(31) . . 1.378(7) no C(30) H(30) . . .95 no C(31) C(32) . . 1.374(8) no C(31) H(31) . . .95 no C(32) C(33) . . 1.373(8) no C(32) H(32) . . .95 no C(33) C(34) . . 1.389(7) no C(33) H(33) . . .95 no C(34) H(34) . . .95 no