#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012593.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_2012593 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m171 _journal_page_last m173 _publ_section_title ; Decacarbonylbis(methylcyclopentadienyl)-tetrahedro-diiridiumdimolybdenum and decacarbonylbis(tetramethylcyclopentadienyl)-tetrahedro-diiridiumdimolybdenum dichloromethane hemisolvate ; loop_ _publ_author_name 'Lucas, Nigel T.' 'Humphrey, Mark G.' _chemical_formula_moiety 'C28 H26 Ir2 Mo2 O10 , 0.5C H2 Cl2' _chemical_formula_sum 'C28.5 H27 Cl Ir2 Mo2 O10' _chemical_formula_iupac '[Mo2 Ir2 (C9 H13) (C O)10] 0.5C H2 Cl2' _chemical_formula_weight 1134.28 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' loop_ _symmetry_equiv_pos_as_xyz ' +x , +y , +z' ' -x , -y , +z' '1/4-x ,1/4+y ,1/4+z' '1/4+x ,1/4-y ,1/4+z' ' +x ,1/2+y ,1/2+z' ' -x ,1/2-y ,1/2+z' '1/4-x ,3/4+y ,3/4+z' '1/4+x ,3/4-y ,3/4+z' '1/2+x , +y ,1/2+z' '1/2-x , -y ,1/2+z' '3/4-x ,1/4+y ,3/4+z' '3/4+x ,1/4-y ,3/4+z' '1/2+x ,1/2+y , +z' '1/2-x ,1/2-y , +z' '3/4-x ,3/4+y ,1/4+z' '3/4+x ,3/4-y ,1/4+z' _cell_length_a 38.199(4) _cell_length_b 36.135(5) _cell_length_c 9.303(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 12842(4) _cell_formula_units_Z 16 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 2.347 _diffrn_ambient_temperature 296.2 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Ir1 .121240(10) .161280(10) -.5000000 .03280(10) Uani d ? . 1.000 Ir2 .112070(10) .130620(10) -.75884(7) .03690(10) Uani d ? . 1.000 Mo3 .05672(2) .12248(2) -.55100(10) .0305(2) Uani d ? . 1.000 Mo4 .07436(2) .19730(2) -.70010(10) .0295(2) Uani d ? . 1.000 Cl1 .0164(2) -.0114(3) -1.0780(10) .115(3) Uiso d ? . .500 Cl2 .0338(3) -.0134(3) -1.270(2) .144(4) Uiso d ? . .500 O11 .1500(2) .2246(2) -.3210(10) .062(3) Uani d ? . 1.000 O12 .1855(2) .1622(2) -.7030(10) .074(3) Uani d ? . 1.000 O13 .0639(2) .1691(2) -.2676(9) .049(2) Uani d ? . 1.000 O14 .1579(2) .0979(2) -.3530(10) .073(3) Uani d ? . 1.000 O21 .1379(2) .0516(2) -.7210(10) .095(4) Uani d ? . 1.000 O22 .1315(3) .1444(3) -1.0710(10) .084(4) Uani d ? . 1.000 O23 .0396(2) .1114(2) -.8800(10) .052(3) Uani d ? . 1.000 O31 -.0060(2) .1757(2) -.5190(10) .058(3) Uani d ? . 1.000 O41 .1448(2) .2405(2) -.7120(10) .068(3) Uani d ? . 1.000 O42 .0622(2) .2442(2) -.4212(9) .050(3) Uani d ? . 1.000 C11 .1393(3) .2006(3) -.3870(10) .037(3) Uani d ? . 1.000 C12 .1561(3) .1557(3) -.6760(10) .044(3) Uani d ? . 1.000 C13 .0715(3) .1565(3) -.3810(10) .034(3) Uani d ? . 1.000 C14 .1439(3) .1229(4) -.4040(10) .045(4) Uani d ? . 1.000 C21 .1281(3) .0807(3) -.742(2) .058(4) Uani d ? . 1.000 C22 .1231(3) .1402(4) -.9560(10) .055(4) Uani d ? . 1.000 C23 .0574(3) .1192(3) -.7820(10) .042(3) Uani d ? . 1.000 C31 .0191(3) .1591(3) -.5500(10) .041(3) Uani d ? . 1.000 C41 .1201(3) .2214(3) -.7030(10) .051(4) Uani d ? . 1.000 C42 .0669(3) .2253(3) -.5210(10) .041(3) Uani d ? . 1.000 C301 .0209(3) .0928(3) -.389(2) .049(4) Uani d ? . 1.000 C302 .0557(3) .0797(3) -.3570(10) .046(4) Uani d ? . 1.000 C303 .0676(3) .0610(2) -.480(2) .043(3) Uani d ? . 1.000 C304 .0414(3) .0601(3) -.5880(10) .047(4) Uani d ? . 1.000 C305 .0125(3) .0792(3) -.529(2) .057(4) Uani d ? . 1.000 C311 -.0039(3) .1096(4) -.283(2) .084(6) Uani d ? . 1.000 C312 .0738(3) .0814(3) -.2130(10) .059(4) Uani d ? . 1.000 C314 .0419(3) .0359(3) -.717(2) .068(5) Uani d ? . 1.000 C315 -.0235(3) .0823(4) -.602(2) .075(5) Uani d ? . 1.000 C401 .0252(3) .2338(3) -.7700(10) .042(3) Uani d ? . 1.000 C402 .0212(3) .1996(3) -.8460(10) .037(3) Uani d ? . 1.000 C403 .0507(3) .1950(3) -.9350(10) .039(3) Uani d ? . 1.000 C404 .0734(3) .2266(3) -.9220(10) .046(4) Uani d ? . 1.000 C405 .0578(3) .2515(3) -.8210(10) .043(3) Uani d ? . 1.000 C411 -.0012(4) .2520(4) -.678(2) .059(4) Uani d ? . 1.000 C412 -.0120(3) .1767(3) -.8540(10) .050(4) Uani d ? . 1.000 C414 .1033(4) .2355(3) -1.023(2) .066(5) Uani d ? . 1.000 C415 .0691(3) .2902(3) -.7880(10) .057(4) Uani d ? . 1.000 H303 .0902 .0504 -.4900 .051 Uiso c ? . 1.000 H311B .0085 .1168 -.1995 .101 Uiso c ? . 1.000 H311C -.0147 .1307 -.3251 .101 Uiso c ? . 1.000 H311A -.0214 .0920 -.2585 .101 Uiso c ? . 1.000 H312B .0890 .1022 -.2111 .071 Uiso c ? . 1.000 H312A .0870 .0594 -.1991 .071 Uiso c ? . 1.000 H312C .0568 .0837 -.1394 .071 Uiso c ? . 1.000 H314A .0404 .0107 -.6885 .082 Uiso c ? . 1.000 H314B .0226 .0418 -.7773 .082 Uiso c ? . 1.000 H314C .0631 .0397 -.7688 .082 Uiso c ? . 1.000 H315B -.0305 .1075 -.6044 .090 Uiso c ? . 1.000 H315A -.0401 .0683 -.5483 .090 Uiso c ? . 1.000 H315C -.0221 .0728 -.6967 .090 Uiso c ? . 1.000 H403 .0551 .1741 -.9941 .047 Uiso c ? . 1.000 H411C .0076 .2752 -.6455 .071 Uiso c ? . 1.000 H411B -.0061 .2368 -.5969 .071 Uiso c ? . 1.000 H411A -.0221 .2559 -.7309 .071 Uiso c ? . 1.000 H412B -.0070 .1519 -.8278 .060 Uiso c ? . 1.000 H412A -.0209 .1773 -.9496 .060 Uiso c ? . 1.000 H412C -.0290 .1867 -.7903 .060 Uiso c ? . 1.000 H414B .1187 .2149 -1.0288 .080 Uiso c ? . 1.000 H414A .0942 .2407 -1.1162 .080 Uiso c ? . 1.000 H414C .1157 .2565 -.9885 .080 Uiso c ? . 1.000 H415B .0611 .2969 -.6945 .068 Uiso c ? . 1.000 H415A .0595 .3066 -.8567 .068 Uiso c ? . 1.000 H415C .0939 .2916 -.7904 .068 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 .0295(2) .0376(2) .0313(2) .0008(2) -.0049(2) -.0021(2) Ir2 .0352(2) .0427(2) .0329(2) .0077(2) .0037(2) -.0081(2) Mo3 .0279(4) .0305(5) .0331(5) .0006(4) .0001(4) -.0031(4) Mo4 .0299(4) .0327(5) .0258(5) .0022(4) -.0008(4) -.0017(4) O11 .062(6) .058(6) .067(7) -.012(5) -.009(5) -.017(5) O12 .035(4) .105(7) .083(8) -.004(5) .018(5) -.002(6) O13 .063(5) .050(4) .035(5) -.008(4) .017(4) -.009(4) O14 .062(6) .070(6) .087(8) .018(5) -.012(6) .014(6) O21 .099(7) .068(6) .120(10) .045(6) .033(8) .008(7) O22 .097(8) .112(9) .044(7) .003(7) .025(6) -.005(7) O23 .059(5) .052(5) .044(5) -.005(4) -.016(5) -.012(4) O31 .043(4) .058(5) .074(7) .021(4) .021(5) .014(5) O41 .043(5) .061(5) .099(9) -.015(4) .000(6) .015(6) O42 .066(6) .044(5) .040(5) .004(4) .002(4) -.017(4) C11 .032(6) .049(7) .029(6) .000(5) -.005(5) -.001(5) C12 .033(6) .057(7) .043(7) .003(6) -.002(6) -.011(6) C13 .033(6) .029(5) .040(7) .003(4) .006(5) .005(5) C14 .034(6) .063(8) .036(7) -.006(6) -.003(5) -.006(6) C21 .054(7) .058(7) .062(8) .008(6) .017(8) -.012(9) C22 .043(7) .090(10) .033(7) -.011(7) .014(6) -.001(7) C23 .053(7) .036(6) .036(7) .006(5) -.002(6) .001(5) C31 .043(6) .045(6) .035(6) .008(5) -.002(5) .004(5) C41 .060(8) .043(7) .049(8) .013(6) .004(7) .003(6) C42 .033(6) .036(6) .053(9) .001(5) .000(6) .018(6) C301 .050(8) .045(7) .051(8) -.013(6) .016(6) .007(6) C302 .056(8) .027(6) .055(8) -.014(5) .006(7) .005(6) C303 .043(6) .017(5) .068(9) .007(4) -.011(7) .006(6) C304 .057(8) .031(6) .054(8) .002(6) -.013(7) -.005(6) C305 .035(6) .038(6) .100(10) -.005(5) -.010(7) .009(7) C311 .055(8) .081(9) .12(2) .001(7) .034(9) .030(10) C312 .090(9) .044(7) .043(9) .005(7) .006(7) .020(6) C314 .083(9) .046(7) .080(10) -.005(6) -.032(9) -.016(7) C315 .040(7) .090(10) .100(10) -.023(7) -.014(8) -.002(9) C401 .045(6) .046(6) .035(7) .018(5) -.018(6) -.001(6) C402 .036(6) .046(6) .029(6) .009(5) -.008(5) -.001(5) C403 .040(6) .054(7) .023(6) .008(5) -.005(5) -.006(5) C404 .051(8) .055(7) .032(7) -.006(6) .001(6) .016(6) C405 .044(7) .055(7) .030(6) .002(6) .004(5) .003(6) C411 .054(7) .062(7) .062(9) .017(6) -.006(7) .003(7) C412 .031(6) .060(8) .060(9) .000(6) -.012(6) .000(7) C414 .081(9) .078(9) .040(9) -.006(8) .001(7) .020(7) C415 .076(8) .032(6) .060(10) -.003(6) -.019(7) .014(6) 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 . . 2.6738(7) yes Ir1 Mo3 . . 2.8750(10) yes Ir1 Mo4 . . 2.8926(9) yes Ir2 Mo3 . . 2.8800(10) yes Ir2 Mo4 . . 2.8600(9) yes Mo3 Mo4 . . 3.1130(10) yes Ir1 C11 . . 1.900(10) yes Ir1 C12 . . 2.120(10) yes Ir1 C13 . . 2.200(10) yes Ir1 C14 . . 1.860(10) yes Ir2 C12 . . 2.060(10) yes Ir2 C21 . . 1.910(10) yes Ir2 C22 . . 1.910(10) yes Ir2 C23 . . 2.140(10) yes Mo3 C13 . . 2.080(10) yes Mo3 C23 . . 2.160(10) yes Mo3 C31 . . 1.950(10) yes Mo4 C41 . . 1.950(10) yes Mo4 C42 . . 1.970(10) yes Mo3 C301 . . 2.300(10) no Mo3 C302 . . 2.380(10) no Mo3 C303 . . 2.353(9) no Mo3 C304 . . 2.350(10) no Mo3 C305 . . 2.310(10) no Mo4 C401 . . 2.387(9) no Mo4 C402 . . 2.450(10) no Mo4 C403 . . 2.360(10) no Mo4 C404 . . 2.320(10) no Mo4 C405 . . 2.340(10) no Cl1 Cl1 . 2 1.50(2) no O11 C11 . . 1.140(10) no O12 C12 . . 1.170(10) no O13 C13 . . 1.190(10) no O14 C14 . . 1.150(10) no O21 C21 . . 1.130(10) no O22 C22 . . 1.130(10) no O23 C23 . . 1.170(10) no O31 C31 . . 1.170(10) no O41 C41 . . 1.170(10) no O42 C42 . . 1.160(10) no C301 C302 . . 1.44(2) no C301 C305 . . 1.43(2) no C301 C311 . . 1.49(2) no C302 C303 . . 1.41(2) no C302 C312 . . 1.51(2) no C303 C304 . . 1.41(2) no C303 H303 . . .95 no C304 C305 . . 1.41(2) no C304 C314 . . 1.49(2) no C305 C315 . . 1.53(2) no C311 H311B . . .95 no C311 H311C . . .95 no C311 H311A . . .95 no C312 H312B . . .95 no C312 H312A . . .95 no C312 H312C . . .95 no C314 H314A . . .95 no C314 H314B . . .95 no C314 H314C . . .95 no C315 H315B . . .95 no C315 H315A . . .95 no C315 H315C . . .95 no C401 C402 . . 1.430(10) no C401 C405 . . 1.480(10) no C401 C411 . . 1.48(2) no C402 C403 . . 1.410(10) no C402 C412 . . 1.520(10) no C403 C404 . . 1.440(10) no C403 H403 . . .95 no C404 C405 . . 1.44(2) no C404 C414 . . 1.51(2) no C405 C415 . . 1.500(10) no C411 H411C . . .95 no C411 H411B . . .95 no C411 H411A . . .95 no C412 H412B . . .95 no C412 H412A . . .95 no C412 H412C . . .95 no C414 H414B . . .95 no C414 H414A . . .95 no C414 H414C . . .95 no C415 H415B . . .95 no C415 H415A . . .95 no C415 H415C . . .95 no _cod_database_code 2012593