#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200107.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_2200107 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m132 _journal_page_last m133 _publ_section_title ; W~2~Ir~2~(CO)~10~(\h^5^-C~5~H~4~Me)~2~ ; _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 'Lucas, Nigel T.' 'Notaras, Eleni G. A.' 'Humphrey, Mark G.' _chemical_formula_moiety 'C22 H14 Ir2 O10 W2' _chemical_formula_sum 'C22 H14 Ir2 O10 W2' _chemical_formula_structural '(C5 H4 (C H3))2 (C O)10 Ir2 W2' _chemical_formula_iupac '[W2 Ir2 (C6 H7)2 (C O)10]' _chemical_formula_weight 1190.49 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 18.30350(10) _cell_length_b 8.56290(10) _cell_length_c 31.2876(2) _cell_angle_alpha 90 _cell_angle_beta 94.7702(4) _cell_angle_gamma 90 _cell_volume 4886.75(6) _cell_formula_units_Z 8 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 3.236 _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 Ir1 .56524(2) .31024(3) .346149(9) .02105(7) Uani d ? . 1.000 Ir2 .64578(2) .05483(3) .327935(9) .02159(7) Uani d ? . 1.000 Ir5 .24298(2) .05311(4) .095900(10) .02709(8) Uani d ? . 1.000 Ir6 .26744(2) -.20304(4) .146880(10) .02679(8) Uani d ? . 1.000 W3 .62643(2) .12848(4) .414546(9) .02057(8) Uani d ? . 1.000 W4 .72109(2) .32363(4) .362323(9) .02030(7) Uani d ? . 1.000 W7 .36056(2) -.14311(4) .080690(10) .02391(8) Uani d ? . 1.000 W8 .36385(2) .05680(4) .159980(10) .02461(8) Uani d ? . 1.000 O11 .5062(4) .5362(8) .4090(2) .051(2) Uani d ? . 1.000 O12 .4335(4) .0952(8) .3361(2) .044(2) Uani d ? . 1.000 O13 .5345(4) .4946(8) .2618(2) .046(2) Uani d ? . 1.000 O21 .7802(4) -.1525(8) .3349(2) .049(2) Uani d ? . 1.000 O22 .5335(4) -.2103(8) .3251(2) .049(2) Uani d ? . 1.000 O23 .6389(4) .1390(8) .2332(2) .051(2) Uani d ? . 1.000 O31 .6904(3) .4130(7) .4662(2) .033(2) Uani d ? . 1.000 O32 .7721(4) -.0572(7) .4331(2) .042(2) Uani d ? . 1.000 O41 .6635(4) .6530(7) .3854(2) .039(2) Uani d ? . 1.000 O42 .7041(4) .4409(8) .2675(2) .046(2) Uani d ? . 1.000 O51 .2962(4) .2713(8) .0280(2) .057(2) Uani d ? . 1.000 O52 .1381(4) -.1523(7) .0406(2) .048(2) Uani d ? . 1.000 O53 .1250(4) .2390(9) .1376(3) .065(3) Uani d ? . 1.000 O61 .3621(4) -.4158(8) .2063(2) .052(2) Uani d ? . 1.000 O62 .1878(4) -.4614(8) .0953(2) .055(2) Uani d ? . 1.000 O63 .1489(4) -.1173(9) .2061(2) .057(2) Uani d ? . 1.000 O71 .4749(4) .1224(8) .0748(2) .050(2) Uani d ? . 1.000 O72 .4791(4) -.3240(7) .1390(2) .039(2) Uani d ? . 1.000 O81 .3560(4) .3847(7) .1187(2) .044(2) Uani d ? . 1.000 O82 .2421(4) .1794(9) .2154(2) .052(2) Uani d ? . 1.000 C11 .5299(5) .4550(10) .3856(3) .031(2) Uani d ? . 1.000 C12 .4839(5) .1730(10) .3402(3) .029(2) Uani d ? . 1.000 C13 .5474(5) .4262(9) .2926(3) .030(2) Uani d ? . 1.000 C21 .7294(5) -.0730(10) .3334(3) .032(2) Uani d ? . 1.000 C22 .5743(5) -.1110(10) .3279(3) .033(2) Uani d ? . 1.000 C23 .6427(5) .1090(10) .2690(2) .030(2) Uani d ? . 1.000 C31 .6702(4) .3151(9) .4426(2) .022(2) Uani d ? . 1.000 C32 .7209(5) .0120(10) .4249(3) .033(2) Uani d ? . 1.000 C41 .6794(5) .5300(10) .3763(3) .030(2) Uani d ? . 1.000 C42 .7055(5) .3890(10) .3011(3) .032(2) Uani d ? . 1.000 C51 .2748(5) .1900(10) .0544(3) .033(2) Uani d ? . 1.000 C52 .1775(5) -.0760(10) .0619(3) .036(2) Uani d ? . 1.000 C53 .1712(5) .1710(10) .1236(3) .038(3) Uani d ? . 1.000 C61 .3264(5) -.3330(10) .1843(3) .034(2) Uani d ? . 1.000 C62 .2202(6) -.3620(10) .1124(3) .036(2) Uani d ? . 1.000 C63 .1951(6) -.1450(10) .1854(3) .041(3) Uani d ? . 1.000 C71 .4292(5) .0320(10) .0821(3) .037(2) Uani d ? . 1.000 C72 .4322(5) -.2520(10) .1198(3) .030(2) Uani d ? . 1.000 C81 .3552(5) .2605(9) .1309(3) .030(2) Uani d ? . 1.000 C82 .2834(5) .1300(10) .1936(3) .044(3) Uani d ? . 1.000 C301 .5522(5) .1480(10) .4727(3) .030(2) Uani d ? . 1.000 C302 .5051(5) .1040(10) .4378(3) .031(2) Uani d ? . 1.000 C303 .5272(5) -.0430(10) .4234(3) .035(2) Uani d ? . 1.000 C304 .5910(6) -.0900(10) .4499(3) .036(2) Uani d ? . 1.000 C305 .6057(5) .0290(9) .4805(2) .027(2) Uani d ? . 1.000 C311 .5461(6) .2910(10) .5008(3) .041(3) Uani d ? . 1.000 C401 .8390(4) .2960(10) .3409(3) .028(2) Uani d ? . 1.000 C402 .8354(5) .1950(10) .3767(3) .034(2) Uani d ? . 1.000 C403 .8249(5) .2850(10) .4129(3) .040(3) Uani d ? . 1.000 C404 .8209(4) .4450(10) .4004(3) .033(2) Uani d ? . 1.000 C405 .8300(4) .4490(10) .3554(3) .028(2) Uani d ? . 1.000 C411 .8602(5) .2400(10) .2974(3) .043(3) Uani d ? . 1.000 C701 .4267(5) -.2570(10) .0267(3) .035(2) Uani d ? . 1.000 C702 .3764(6) -.3670(10) .0414(3) .037(2) Uani d ? . 1.000 C703 .3036(6) -.3170(10) .0289(3) .043(3) Uani d ? . 1.000 C704 .3081(5) -.1730(10) .0086(3) .035(2) Uani d ? . 1.000 C705 .3819(6) -.1370(10) .0079(3) .041(3) Uani d ? . 1.000 C711 .5064(6) -.2670(10) .0287(3) .051(3) Uani d ? . 1.000 C801 .4786(5) .1720(10) .1819(3) .033(2) Uani d ? . 1.000 C802 .4302(5) .1830(10) .2154(3) .037(2) Uani d ? . 1.000 C803 .4125(5) .0310(10) .2308(3) .037(2) Uani d ? . 1.000 C804 .4515(5) -.0720(10) .2059(3) .039(3) Uani d ? . 1.000 C805 .4921(5) .0130(10) .1766(3) .030(2) Uani d ? . 1.000 C811 .5166(6) .3030(10) .1624(3) .044(3) Uani d ? . 1.000 H302 .4646 .1630 .4257 .037 Uiso c ? . 1.000 H303 .5040 -.1013 .4002 .042 Uiso c ? . 1.000 H304 .6183 -.1830 .4473 .043 Uiso c ? . 1.000 H305 .6446 .0293 .5026 .033 Uiso c ? . 1.000 H311b .5068 .3550 .4892 .050 Uiso c ? . 1.000 H311a .5372 .2597 .5290 .050 Uiso c ? . 1.000 H311c .5906 .3490 .5017 .050 Uiso c ? . 1.000 H402 .8394 .0846 .3761 .041 Uiso c ? . 1.000 H403 .8212 .2463 .4411 .047 Uiso c ? . 1.000 H404 .8136 .5320 .4184 .040 Uiso c ? . 1.000 H405 .8300 .5403 .3382 .034 Uiso c ? . 1.000 H411a .9112 .2175 .2993 .051 Uiso c ? . 1.000 H411b .8495 .3195 .2767 .051 Uiso c ? . 1.000 H411c .8333 .1485 .2893 .051 Uiso c ? . 1.000 H702 .3893 -.4595 .0572 .044 Uiso c ? . 1.000 H703 .2598 -.3724 .0335 .052 Uiso c ? . 1.000 H704 .2680 -.1115 -.0027 .042 Uiso c ? . 1.000 H705 .3999 -.0431 -.0037 .049 Uiso c ? . 1.000 H711c .5236 -.3336 .0517 .061 Uiso c ? . 1.000 H711a .5208 -.3081 .0025 .061 Uiso c ? . 1.000 H711b .5268 -.1658 .0333 .061 Uiso c ? . 1.000 H802 .4122 .2784 .2261 .044 Uiso c ? . 1.000 H803 .3816 .0056 .2528 .045 Uiso c ? . 1.000 H804 .4508 -.1824 .2084 .047 Uiso c ? . 1.000 H805 .5229 -.0312 .1568 .036 Uiso c ? . 1.000 H811c .4826 .3845 .1553 .052 Uiso c ? . 1.000 H811a .5546 .3407 .1822 .052 Uiso c ? . 1.000 H811b .5370 .2678 .1372 .052 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 Ir1 .02050(10) .02060(10) .02180(10) .00120(10) .00010(10) .00030(10) Ir2 .0245(2) .01950(10) .02090(10) .00010(10) .00250(10) -.00250(10) Ir5 .0261(2) .0230(2) .0308(2) .00100(10) -.00590(10) .00180(10) Ir6 .0285(2) .0236(2) .0281(2) -.00320(10) .00100(10) .00330(10) W3 .0230(2) .0203(2) .01850(10) -.00090(10) .00250(10) .00130(10) W4 .0203(2) .0214(2) .01920(10) -.00220(10) .00110(10) .00050(10) W7 .0255(2) .0221(2) .0234(2) -.00150(10) -.00210(10) .00150(10) W8 .0256(2) .0223(2) .0250(2) -.00100(10) -.00340(10) -.00020(10) O11 .061(5) .043(4) .051(4) .012(4) .016(4) -.017(3) O12 .030(3) .038(3) .063(5) -.008(3) -.010(3) -.007(3) O13 .057(4) .051(4) .028(3) -.002(4) -.009(3) .012(3) O21 .041(4) .040(4) .070(5) .020(3) .017(4) .008(4) O22 .048(4) .032(3) .067(5) -.019(3) -.002(4) -.010(3) O23 .064(5) .054(4) .035(4) .000(4) -.002(3) .001(3) O31 .042(4) .037(3) .019(3) -.018(3) .001(2) -.001(2) O32 .040(4) .047(4) .038(4) .018(3) .003(3) .025(3) O41 .041(4) .019(3) .057(4) -.002(3) .007(3) .001(3) O42 .042(4) .074(5) .023(3) -.007(4) .002(3) .018(3) O51 .073(6) .045(4) .050(4) -.017(4) -.016(4) -.002(4) O52 .051(4) .036(4) .054(4) -.003(3) -.022(4) .000(3) O53 .047(5) .054(5) .095(7) .017(4) .009(4) -.019(5) O61 .057(5) .047(4) .050(4) .004(4) -.007(4) .022(4) O62 .068(5) .035(4) .060(5) -.019(4) -.007(4) -.009(3) O63 .049(5) .064(5) .059(5) -.007(4) .019(4) -.013(4) O71 .061(5) .049(4) .041(4) -.016(4) .003(3) .006(3) O72 .038(4) .033(3) .043(4) .011(3) -.011(3) .006(3) O81 .055(5) .026(3) .050(4) -.004(3) -.010(3) .002(3) O82 .042(4) .072(5) .043(4) -.006(4) .009(3) -.018(4) C11 .033(5) .035(5) .026(4) .000(4) .002(3) .000(4) C12 .029(4) .032(4) .026(4) -.001(4) .001(3) .003(3) C13 .029(4) .024(4) .035(5) .003(3) -.006(4) -.005(4) C21 .031(5) .027(4) .039(5) -.004(4) .008(4) -.001(4) C22 .036(5) .033(5) .029(4) .007(4) .005(4) -.009(4) C23 .040(5) .029(4) .020(4) .007(4) -.001(3) -.005(3) C31 .028(4) .021(4) .017(3) -.001(3) .004(3) .001(3) C32 .045(5) .023(4) .033(5) .001(4) .015(4) .007(4) C41 .033(5) .029(4) .029(4) -.005(4) .001(3) .004(3) C42 .028(4) .033(5) .034(5) -.009(4) -.001(4) .009(4) C51 .037(5) .030(4) .031(4) -.003(4) -.009(4) -.001(4) C52 .029(5) .035(5) .044(5) .002(4) -.011(4) .002(4) C53 .033(5) .031(5) .051(6) .004(4) .004(4) .004(4) C61 .037(5) .035(5) .032(5) .002(4) .007(4) .013(4) C62 .053(6) .022(4) .034(5) .001(4) .002(4) -.001(4) C63 .041(6) .037(5) .046(6) -.013(4) .009(5) -.002(4) C71 .028(5) .031(5) .050(6) -.008(4) -.012(4) .005(4) C72 .030(4) .027(4) .031(4) .001(4) -.005(3) -.009(4) C81 .040(5) .022(4) .026(4) .004(4) -.009(3) .002(3) C82 .030(5) .067(7) .033(5) -.008(5) .004(4) -.017(5) C301 .033(5) .032(4) .025(4) -.009(4) .007(3) .002(3) C302 .028(4) .040(5) .028(4) -.003(4) .013(3) -.002(4) C303 .053(6) .031(5) .023(4) -.010(4) .018(4) -.008(3) C304 .061(6) .020(4) .029(4) .002(4) .011(4) .000(3) C305 .034(4) .029(4) .020(4) -.001(4) .005(3) .006(3) C311 .046(6) .042(5) .039(5) -.017(5) .018(4) -.007(4) C401 .009(3) .039(5) .035(4) -.004(3) .002(3) -.005(4) C402 .016(4) .040(5) .046(5) -.001(4) .003(4) -.006(4) C403 .020(4) .065(7) .033(5) -.005(4) .001(3) .003(5) C404 .020(4) .050(6) .029(4) -.011(4) .001(3) -.003(4) C405 .017(4) .037(5) .029(4) -.012(3) -.002(3) -.007(3) C411 .040(5) .041(5) .050(6) .001(5) .016(4) -.010(5) C701 .041(5) .026(4) .037(5) -.001(4) -.001(4) -.011(4) C702 .050(6) .039(5) .022(4) -.001(4) .005(4) -.008(4) C703 .045(6) .049(6) .037(5) -.014(5) .006(4) -.006(4) C704 .044(5) .032(4) .028(4) .014(4) -.005(4) -.006(4) C705 .055(6) .039(5) .028(4) -.016(5) -.003(4) .005(4) C711 .044(6) .066(7) .044(6) .017(6) .007(5) .004(5) C801 .034(5) .026(4) .037(5) -.003(4) -.011(4) .008(4) C802 .035(5) .043(5) .032(5) .005(4) -.011(4) -.018(4) C803 .038(5) .044(5) .028(4) -.005(4) -.010(4) -.006(4) C804 .043(5) .033(5) .038(5) -.004(4) -.022(4) .012(4) C805 .027(4) .033(4) .029(4) .000(4) -.009(3) -.007(4) C811 .043(6) .032(5) .055(6) -.009(4) .000(5) .002(4) 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 Ir1 Ir2 . . 2.7242(4) yes Ir1 W3 . . 2.8032(4) yes Ir1 W4 . . 2.8577(4) yes Ir1 C11 . . 1.898(9) no Ir1 C12 . . 1.893(9) no Ir1 C13 . . 1.952(9) no Ir2 W3 . . 2.8330(4) yes Ir2 W4 . . 2.8476(4) yes Ir2 C21 . . 1.876(9) no Ir2 C22 . . 1.929(9) no Ir2 C23 . . 1.897(8) no Ir5 Ir6 . . 2.7271(4) yes Ir5 W7 . . 2.8021(5) yes Ir5 W8 . . 2.8596(4) yes Ir5 C51 . . 1.875(9) no Ir5 C52 . . 1.893(9) no Ir5 C53 . . 1.918(9) no Ir6 W7 . . 2.8363(5) yes Ir6 W8 . . 2.8482(4) yes Ir6 C61 . . 1.888(9) no Ir6 C62 . . 1.898(9) no Ir6 C63 . . 1.930(10) no W3 W4 . . 2.9891(4) yes W3 C31 . . 1.962(7) no W3 C32 . . 2.001(9) no W3 C301 . . 2.365(8) no W3 C302 . . 2.403(8) no W3 C303 . . 2.370(9) no W3 C304 . . 2.291(9) no W3 C305 . . 2.294(7) no W4 C41 . . 1.989(9) no W4 C42 . . 1.994(9) no W4 C401 . . 2.326(7) no W4 C402 . . 2.373(9) no W4 C403 . . 2.393(9) no W4 C404 . . 2.340(8) no W4 C405 . . 2.290(7) no W7 W8 . . 3.0108(4) yes W7 C71 . . 1.955(9) no W7 C72 . . 1.955(8) no W7 C701 . . 2.369(9) no W7 C702 . . 2.309(8) no W7 C703 . . 2.379(9) no W7 C704 . . 2.391(9) no W7 C705 . . 2.343(9) no W8 C81 . . 1.967(8) no W8 C82 . . 1.982(9) no W8 C801 . . 2.369(9) no W8 C802 . . 2.303(8) no W8 C803 . . 2.329(8) no W8 C804 . . 2.338(8) no W8 C805 . . 2.391(8) no O11 C11 . . 1.120(10) no O12 C12 . . 1.140(10) no O13 C13 . . 1.140(10) no O21 C21 . . 1.150(10) no O22 C22 . . 1.130(10) no O23 C23 . . 1.150(10) no O31 C31 . . 1.157(9) no O32 C32 . . 1.120(10) no O41 C41 . . 1.130(10) no O42 C42 . . 1.140(10) no O51 C51 . . 1.170(10) no O52 C52 . . 1.140(10) no O53 C53 . . 1.140(10) no O61 C61 . . 1.150(10) no O62 C62 . . 1.150(10) no O63 C63 . . 1.130(10) no O71 C71 . . 1.170(10) no O72 C72 . . 1.180(10) no O81 C81 . . 1.131(9) no O82 C82 . . 1.140(10) no C301 C302 . . 1.380(10) no C301 C305 . . 1.420(10) no C301 C311 . . 1.520(10) no C302 C303 . . 1.410(10) no C302 H302 . . .95 no C303 C304 . . 1.430(10) no C303 H303 . . .95 no C304 C305 . . 1.410(10) no C304 H304 . . .95 no C305 H305 . . .95 no C311 H311b . . .95 no C311 H311a . . .95 no C311 H311c . . .95 no C401 C402 . . 1.420(10) no C401 C405 . . 1.400(10) no C401 C411 . . 1.520(10) no C402 C403 . . 1.400(10) no C402 H402 . . .95 no C403 C404 . . 1.420(10) no C403 H403 . . .95 no C404 C405 . . 1.430(10) no C404 H404 . . .95 no C405 H405 . . .95 no C411 H411a . . .95 no C411 H411b . . .95 no C411 H411c . . .95 no C701 C702 . . 1.420(10) no C701 C705 . . 1.420(10) no C701 C711 . . 1.460(10) no C702 C703 . . 1.420(10) no C702 H702 . . .95 no C703 C704 . . 1.390(10) no C703 H703 . . .95 no C704 C705 . . 1.390(10) no C704 H704 . . .95 no C705 H705 . . .95 no C711 H711c . . .95 no C711 H711a . . .95 no C711 H711b . . .95 no C801 C802 . . 1.430(10) no C801 C805 . . 1.400(10) no C801 C811 . . 1.480(10) no C802 C803 . . 1.430(10) no C802 H802 . . .95 no C803 C804 . . 1.410(10) no C803 H803 . . .95 no C804 C805 . . 1.430(10) no C804 H804 . . .95 no C805 H805 . . .95 no C811 H811c . . .95 no C811 H811a . . .95 no C811 H811b . . .95 no _cod_database_code 2200107