#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012592.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_2012592 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Lucas, Nigel T.' 'Humphrey, Mark G.' _chemical_formula_moiety 'C22 H14 Ir2 Mo2 O10' _chemical_formula_sum 'C22 H14 Ir2 Mo2 O10' _chemical_formula_iupac '[Mo2 Ir2 (C6 H7) (C O)10]' _chemical_formula_weight 1014.67 _symmetry_cell_setting monoclinic 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 9.8900(10) _cell_length_b 16.5630(10) _cell_length_c 15.135(2) _cell_angle_alpha 90 _cell_angle_beta 91.670(10) _cell_angle_gamma 90 _cell_volume 2478.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 2.719 _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 .73772(4) .15156(2) .83905(3) .03150(10) Uani d ? . 1.000 Ir2 .89040(4) .01718(2) .83947(3) .02900(10) Uani d ? . 1.000 Mo3 .65430(9) .01944(6) .72746(6) .0325(3) Uani d ? . 1.000 Mo4 .90426(9) .12645(5) .69247(6) .0277(2) Uani d ? . 1.000 O11 .7840(10) .3321(5) .8350(7) .068(3) Uani d ? . 1.000 O12 .9693(9) .1471(5) .9787(5) .057(3) Uani d ? . 1.000 O13 .5309(8) .1934(5) .6902(6) .058(3) Uani d ? . 1.000 O14 .5320(10) .1415(7) .9839(8) .099(4) Uani d ? . 1.000 O21 .7530(9) -.0792(6) .9802(7) .075(4) Uani d ? . 1.000 O22 1.1723(8) -.0517(5) .8606(7) .063(3) Uani d ? . 1.000 O23 .8632(8) -.1210(5) .7037(6) .055(3) Uani d ? . 1.000 O31 .7060(10) .0164(6) .5275(6) .067(3) Uani d ? . 1.000 O41 1.1591(9) .1658(5) .8114(6) .064(3) Uani d ? . 1.000 O42 1.0850(10) -.0135(5) .6240(7) .067(3) Uani d ? . 1.000 C11 .7660(10) .2649(7) .8358(7) .041(4) Uani d ? . 1.000 C12 .9020(10) .1215(7) .9210(7) .035(3) Uani d ? . 1.000 C13 .6020(10) .1462(7) .7251(8) .041(3) Uani d ? . 1.000 C14 .6130(10) .1435(8) .9315(9) .056(4) Uani d ? . 1.000 C21 .8080(10) -.0444(7) .9272(8) .043(3) Uani d ? . 1.000 C22 1.0670(10) -.0260(6) .8528(7) .037(3) Uani d ? . 1.000 C23 .8190(10) -.0608(6) .7316(8) .039(3) Uani d ? . 1.000 C31 .6990(10) .0258(7) .6032(8) .046(4) Uani d ? . 1.000 C41 1.0630(10) .1476(6) .7731(7) .040(3) Uani d ? . 1.000 C42 1.0130(10) .0321(7) .6525(8) .042(3) Uani d ? . 1.000 C301 .4440(10) -.0193(9) .6740(10) .060(4) Uani d ? . 1.000 C302 .4270(10) .0148(8) .7560(10) .061(5) Uani d ? . 1.000 C303 .4900(10) -.0331(9) .8219(9) .060(5) Uani d ? . 1.000 C304 .5470(10) -.0970(8) .7770(10) .062(5) Uani d ? . 1.000 C305 .5220(10) -.0906(8) .6850(10) .055(4) Uani d ? . 1.000 C315 .555(2) -.1490(10) .6150(10) .103(7) Uani d ? . 1.000 C401 .7950(10) .1923(7) .5712(8) .047(4) Uani d ? . 1.000 C402 .8220(10) .2514(6) .6343(8) .046(4) Uani d ? . 1.000 C403 .9610(10) .2555(6) .6499(7) .040(3) Uani d ? . 1.000 C404 1.0270(10) .2002(7) .5927(8) .044(4) Uani d ? . 1.000 C405 .9200(10) .1610(7) .5454(7) .048(4) Uani d ? . 1.000 C414 1.173(2) .1941(9) .5760(10) .076(5) Uani d ? . 1.000 H301 .4098 .0016 .6195 .072 Uiso c ? . 1.000 H302 .3792 .0635 .7665 .073 Uiso c ? . 1.000 H303 .4937 -.0236 .8839 .072 Uiso c ? . 1.000 H304 .5968 -.1397 .8043 .074 Uiso c ? . 1.000 H315A .4860 -.1892 .6106 .123 Uiso c ? . 1.000 H315B .5613 -.1222 .5600 .123 Uiso c ? . 1.000 H315C .6390 -.1746 .6295 .123 Uiso c ? . 1.000 H401 .7084 .1760 .5495 .057 Uiso c ? . 1.000 H402 .7559 .2836 .6621 .055 Uiso c ? . 1.000 H403 1.0048 .2897 .6921 .048 Uiso c ? . 1.000 H405 .9304 .1198 .5025 .058 Uiso c ? . 1.000 H414A 1.2014 .2412 .5463 .091 Uiso c ? . 1.000 H414B 1.2214 .1892 .6310 .091 Uiso c ? . 1.000 H414C 1.1889 .1480 .5408 .091 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 .0309(2) .0311(2) .0329(2) .0049(2) .0070(2) .0010(2) Ir2 .0276(2) .0283(2) .0310(2) .0017(2) .0012(2) .0049(2) Mo3 .0260(5) .0348(5) .0366(5) -.0055(4) -.0012(4) .0036(4) Mo4 .0306(5) .0249(4) .0277(5) -.0012(4) .0044(4) .0020(4) O11 .085(7) .031(5) .087(8) -.004(4) .010(5) -.002(5) O12 .067(6) .062(5) .041(5) .018(5) -.015(4) -.020(4) O13 .049(5) .050(5) .074(6) .011(4) -.014(5) .017(5) O14 .075(8) .120(10) .102(9) .009(7) .058(7) .018(8) O21 .047(6) .099(8) .080(7) -.011(5) .008(5) .036(6) O22 .032(5) .060(6) .098(8) .012(4) .003(5) .012(5) O23 .056(6) .038(5) .071(6) .002(4) -.005(5) -.011(4) O31 .084(7) .082(7) .035(5) -.028(5) -.007(5) -.012(5) O41 .051(6) .071(6) .070(7) -.018(5) -.018(5) .011(5) O42 .072(7) .051(5) .081(7) .017(5) .040(5) -.003(5) C11 .038(7) .046(7) .039(7) .011(5) .003(5) -.001(6) C12 .037(6) .048(7) .022(6) .006(5) .009(5) .007(5) C13 .042(7) .037(6) .045(7) .000(5) .001(5) .006(5) C14 .047(8) .058(8) .065(9) .003(6) .009(7) -.001(7) C21 .034(7) .052(7) .042(7) -.005(6) -.005(5) .005(6) C22 .044(7) .029(6) .036(6) -.009(5) -.001(5) .007(5) C23 .047(7) .029(6) .043(7) -.005(5) .003(5) .002(5) C31 .048(7) .047(7) .044(8) -.008(6) -.011(6) -.002(6) C41 .047(7) .033(6) .040(7) .000(5) .003(6) .009(5) C42 .039(7) .045(7) .044(7) -.006(6) .017(5) .004(6) C301 .027(7) .080(10) .070(10) -.020(7) -.013(6) .010(8) C302 .030(7) .070(9) .080(10) -.006(6) .010(7) -.003(8) C303 .046(8) .070(10) .064(9) -.014(7) .018(7) .011(8) C304 .036(7) .051(8) .100(10) -.024(6) -.002(7) .029(8) C305 .038(7) .047(8) .080(10) -.024(6) .005(7) -.011(7) C315 .080(10) .080(10) .15(2) -.039(9) .010(10) -.050(10) C401 .054(8) .051(7) .036(7) -.008(6) -.004(6) .013(6) C402 .067(9) .025(6) .046(7) .005(5) .005(6) .019(5) C403 .057(8) .030(6) .034(7) -.011(5) .008(5) .007(5) C404 .048(7) .044(7) .040(7) .000(6) .013(5) .012(6) C405 .080(10) .035(6) .027(6) .002(6) .005(6) .005(5) C414 .080(10) .080(10) .070(10) -.004(8) .038(8) .031(8) 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 . . 2.6896(6) yes Ir1 Mo3 . . 2.8710(10) yes Ir1 Mo4 . . 2.8320(10) yes Ir2 Mo3 . . 2.8456(9) yes Ir2 Mo4 . . 2.8744(9) yes Mo3 Mo4 . . 3.1000(10) yes Ir1 C11 . . 1.900(10) yes Ir1 C12 . . 2.070(10) yes Ir1 C13 . . 2.160(10) yes Ir1 C14 . . 1.900(10) yes Ir2 C12 . . 2.120(10) yes Ir2 C21 . . 1.880(10) yes Ir2 C22 . . 1.890(10) yes Ir2 C23 . . 2.180(10) yes Mo3 C13 . . 2.160(10) yes Mo3 C23 . . 2.110(10) yes Mo3 C31 . . 1.950(10) yes Mo4 C41 . . 1.990(10) yes Mo4 C42 . . 2.000(10) yes Mo3 C301 . . 2.300(10) no Mo3 C302 . . 2.300(10) no Mo3 C303 . . 2.360(10) no Mo3 C304 . . 2.330(10) no Mo3 C305 . . 2.320(10) no Mo4 C401 . . 2.370(10) no Mo4 C402 . . 2.380(10) no Mo4 C403 . . 2.300(10) no Mo4 C404 . . 2.310(10) no Mo4 C405 . . 2.310(10) no O11 C11 . . 1.130(10) no O12 C12 . . 1.170(10) no O13 C13 . . 1.160(10) no O14 C14 . . 1.14(2) no O21 C21 . . 1.140(10) no O22 C22 . . 1.130(10) no O23 C23 . . 1.170(10) no O31 C31 . . 1.160(10) no O41 C41 . . 1.140(10) no O42 C42 . . 1.130(10) no C301 C302 . . 1.38(2) no C301 C305 . . 1.42(2) no C301 H301 . . .95 no C302 C303 . . 1.41(2) no C302 H302 . . .95 no C303 C304 . . 1.39(2) no C303 H303 . . .95 no C304 C305 . . 1.41(2) no C304 H304 . . .95 no C305 C315 . . 1.48(2) no C315 H315A . . .95 no C315 H315B . . .95 no C315 H315C . . .95 no C401 C402 . . 1.39(2) no C401 C405 . . 1.40(2) no C401 H401 . . .95 no C402 C403 . . 1.39(2) no C402 H402 . . .95 no C403 C404 . . 1.43(2) no C403 H403 . . .95 no C404 C405 . . 1.42(2) no C404 C414 . . 1.47(2) no C405 H405 . . .95 no C414 H414A . . .95 no C414 H414B . . .95 no C414 H414C . . .95 no _cod_database_code 2012592