#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012311.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_2012311 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1292 _journal_page_last 1294 _publ_section_title ; \m-Bis(diphenylphosphino)methane-P:P'-octacarbonyldimanganese(Mn-Mn) and its toluene hemisolvate ; loop_ _publ_author_name 'Baxley, Gregory T.' 'Stiegman, Albert E.' 'Nieckarz, Gregory F.' 'Weakley, Timothy J. R.' 'Tyler, David R.' 'Gilbertson, John' _chemical_formula_moiety 'C33 H22 Mn2 O8 P2 , 0.5C7 H8 ' _chemical_formula_sum 'C36.5 H26 Mn2 O8 P2' _chemical_formula_iupac '[Mn2 (C O)8 (C25 H22 P2)] , 0.5C7 H8' _chemical_formula_weight 764.43 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_space_group_name_Hall 'I 41b -2c' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2+z' ' +y,1/2-x,1/4+z' ' +y,1/2+x,3/4+z' ' -x, -y, +z' ' +x, -y,1/2+z' ' -y,1/2+x,1/4+z' ' -y,1/2-x,3/4+z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2+y, +z' '1/2+y, -x,3/4+z' '1/2+y, +x,1/4+z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y, +z' '1/2-y, +x,3/4+z' '1/2-y, -x,1/4+z' _cell_length_a 18.286(2) _cell_length_b 18.286(2) _cell_length_c 41.345(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 13824(3) _cell_formula_units_Z 16 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.469 _diffrn_ambient_temperature 294 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 Mn1 .68920(5) .64484(5) .5000 .0407(3) Uani d ? . 1.000 Mn2 .60238(5) .63975(5) .55966(3) .0423(3) Uani d ? . 1.000 P1 .64564(9) .76189(9) .49097(5) .0368(5) Uani d ? . 1.000 P2 .62335(9) .76355(9) .56508(5) .0372(5) Uani d ? . 1.000 O1 .7646(3) .6396(3) .43734(13) .0691(19) Uani d ? . 1.000 O2 .5559(3) .5771(3) .47107(16) .082(2) Uani d ? . 1.000 O3 .7437(3) .4977(3) .51898(14) .0719(18) Uani d ? . 1.000 O4 .8217(3) .6932(3) .53497(13) .0661(19) Uani d ? . 1.000 O5 .4660(3) .6708(3) .52227(13) .0621(18) Uani d ? . 1.000 O6 .5775(3) .4832(3) .5466(2) .100(3) Uani d ? . 1.000 O7 .7452(3) .5935(3) .58729(13) .0612(17) Uani d ? . 1.000 O8 .5286(3) .6288(4) .62228(16) .096(2) Uani d ? . 1.000 C1 .7347(4) .6432(4) .46202(18) .047(2) Uani d ? . 1.000 C2 .6059(5) .6045(4) .48308(19) .059(3) Uani d ? . 1.000 C3 .7212(4) .5536(4) .51171(18) .051(2) Uani d ? . 1.000 C4 .7675(4) .6781(4) .52275(16) .044(2) Uani d ? . 1.000 C5 .5198(5) .6602(4) .53607(18) .051(2) Uani d ? . 1.000 C6 .5877(4) .5436(4) .5513(2) .063(3) Uani d ? . 1.000 C7 .6914(4) .6143(4) .57623(18) .046(2) Uani d ? . 1.000 C8 .5571(4) .6344(4) .5978(2) .059(3) Uani d ? . 1.000 C9 .6160(4) .8131(4) .52706(17) .047(2) Uani d ? . 1.000 C10 .5679(3) .7658(4) .46352(16) .0386(19) Uani d ? . 1.000 C11 .4998(4) .7940(4) .47055(19) .063(2) Uani d ? . 1.000 C12 .4432(5) .7943(6) .4482(3) .084(4) Uani d ? . 1.000 C13 .4556(5) .7673(6) .4180(3) .078(3) Uani d ? . 1.000 C14 .5226(5) .7392(6) .4103(2) .077(3) Uani d ? . 1.000 C15 .5774(4) .7376(5) .43250(19) .060(3) Uani d ? . 1.000 C16 .5576(4) .8158(4) .58945(16) .0385(19) Uani d ? . 1.000 C17 .5796(4) .8641(4) .61387(18) .052(2) Uani d ? . 1.000 C18 .5284(5) .9045(4) .6310(2) .065(3) Uani d ? . 1.000 C19 .4550(5) .8968(5) .6248(2) .062(3) Uani d ? . 1.000 C20 .4335(4) .8496(5) .6013(2) .063(3) Uani d ? . 1.000 C21 .4832(4) .8087(4) .58377(19) .057(3) Uani d ? . 1.000 C22 .7101(4) .7896(3) .58353(16) .0378(19) Uani d ? . 1.000 C23 .7266(4) .7578(4) .61303(16) .049(2) Uani d ? . 1.000 C24 .7910(5) .7750(5) .62854(19) .065(3) Uani d ? . 1.000 C25 .8398(5) .8220(6) .6148(3) .082(4) Uani d ? . 1.000 C26 .8251(5) .8518(5) .5860(3) .078(3) Uani d ? . 1.000 C27 .7605(4) .8378(4) .56902(18) .062(3) Uani d ? . 1.000 C28 .7071(4) .8288(4) .47190(16) .0387(19) Uani d ? . 1.000 C29 .7825(4) .8227(4) .4744(2) .062(3) Uani d ? . 1.000 C30 .8276(4) .8761(5) .4616(2) .071(3) Uani d ? . 1.000 C31 .7984(6) .9349(5) .4464(2) .069(3) Uani d ? . 1.000 C32 .7240(6) .9407(4) .4428(2) .069(3) Uani d ? . 1.000 C33 .6787(4) .8877(4) .45615(18) .050(2) Uani d ? . 1.000 C34 .5000 .5000 .7941(4) .088(5) Uani d ? ST 1.000 C35 .4766(5) .4415(5) .7763(3) .090(4) Uani d ? . 1.000 C36 .4762(5) .4399(5) .7431(3) .080(3) Uani d ? . 1.000 C37 .5000 .5000 .7248(4) .075(4) Uani d ? ST 1.000 C38 .5000 .5000 .6887(3) .112(6) Uani d ? ST 1.000 H1 .6451 .8559 .5286 .057 Uiso c ? . 1.000 H2 .5662 .8265 .5241 .057 Uiso c ? . 1.000 H3 .4914 .8140 .4914 .075 Uiso c ? . 1.000 H4 .3965 .8131 .4539 .100 Uiso c ? . 1.000 H5 .4177 .7679 .4024 .094 Uiso c ? . 1.000 H6 .5309 .7206 .3891 .093 Uiso c ? . 1.000 H7 .6232 .7168 .4268 .072 Uiso c ? . 1.000 H8 .6301 .8692 .6187 .062 Uiso c ? . 1.000 H9 .5442 .9377 .6473 .078 Uiso c ? . 1.000 H10 .4198 .9240 .6366 .074 Uiso c ? . 1.000 H11 .3829 .8445 .5967 .075 Uiso c ? . 1.000 H12 .4664 .7754 .5678 .068 Uiso c ? . 1.000 H13 .6935 .7241 .6226 .059 Uiso c ? . 1.000 H14 .8014 .7538 .6490 .078 Uiso c ? . 1.000 H15 .8841 .8336 .6257 .098 Uiso c ? . 1.000 H16 .8600 .8840 .5767 .094 Uiso c ? . 1.000 H17 .7510 .8597 .5486 .075 Uiso c ? . 1.000 H18 .8033 .7815 .4850 .074 Uiso c ? . 1.000 H19 .8792 .8715 .4636 .085 Uiso c ? . 1.000 H20 .8294 .9721 .4381 .082 Uiso c ? . 1.000 H21 .7037 .9807 .4312 .083 Uiso c ? . 1.000 H22 .6271 .8927 .4543 .060 Uiso c ? . 1.000 H23 .5000 .5000 .8171 .106 Uiso d ? S 1.000 H24 .4595 .3995 .7875 .108 Uiso c ? . 1.000 H26 .4596 .3973 .7322 .096 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 Mn1 .0417(6) .0370(6) .0434(6) .0029(5) -.0055(5) -.0002(5) Mn2 .0394(6) .0388(6) .0489(6) -.0045(5) -.0027(5) .0064(6) P1 .0386(10) .0383(10) .0336(9) .0032(8) -.0021(8) .0012(8) P2 .0394(10) .0402(10) .0321(9) -.0021(8) -.0030(8) .0041(8) O1 .072(4) .080(4) .055(3) .008(3) .013(3) -.007(3) O2 .064(4) .085(5) .097(5) -.015(3) -.020(4) -.017(4) O3 .095(4) .038(3) .083(4) .014(3) -.007(4) .010(3) O4 .056(3) .071(4) .072(4) .002(3) -.016(3) .003(3) O5 .054(3) .064(4) .068(4) .000(3) -.017(3) .009(3) O6 .069(4) .034(3) .196(8) -.013(3) -.031(5) .008(4) O7 .054(3) .066(4) .063(3) .008(3) -.011(3) .010(3) O8 .084(5) .131(6) .073(4) .013(4) .029(4) .043(4) C1 .047(4) .046(4) .048(5) .003(4) -.011(4) -.001(4) C2 .074(6) .040(5) .062(6) .010(4) -.003(5) .002(4) C3 .055(5) .048(5) .049(5) -.007(4) -.009(4) .005(4) C4 .054(5) .041(4) .038(4) .010(4) -.006(4) .006(3) C5 .057(5) .037(4) .058(5) -.007(4) .001(4) .004(4) C6 .045(5) .052(5) .091(7) -.006(4) -.017(5) .019(5) C7 .045(5) .047(4) .045(4) -.006(4) -.005(4) .006(4) C8 .058(5) .050(5) .069(6) -.002(4) -.002(5) .016(5) C9 .063(5) .036(4) .043(4) .003(4) -.002(4) .000(3) C10 .035(4) .045(4) .036(4) -.005(3) -.002(3) .005(3) C11 .043(4) .079(5) .066(5) .015(4) -.003(5) .004(5) C12 .044(5) .118(9) .089(7) .019(5) -.016(5) .005(7) C13 .056(6) .097(7) .082(7) -.004(5) -.035(6) .010(6) C14 .080(7) .106(8) .046(5) -.001(6) -.023(5) -.008(5) C15 .050(5) .078(6) .052(5) .008(4) -.006(4) -.001(5) C16 .045(4) .039(4) .031(4) .004(3) .002(3) .003(3) C17 .050(4) .059(5) .047(5) -.008(4) .000(4) .000(4) C18 .076(6) .053(5) .067(6) .003(5) .003(5) -.018(5) C19 .063(6) .057(5) .065(6) .002(5) .016(5) .004(5) C20 .041(4) .061(5) .087(6) .002(4) -.005(5) .011(5) C21 .052(5) .054(5) .064(5) .000(4) .000(4) -.016(4) C22 .046(4) .035(4) .033(4) .000(3) .003(3) -.009(3) C23 .049(4) .056(5) .041(4) .000(4) -.003(4) -.012(4) C24 .060(5) .078(6) .056(6) .000(5) -.018(4) -.015(5) C25 .054(6) .106(8) .085(7) -.006(6) -.019(5) -.025(7) C26 .050(5) .092(7) .092(7) -.036(5) .016(5) -.005(6) C27 .067(5) .067(5) .053(5) -.030(4) .014(4) -.002(4) C28 .041(4) .037(4) .038(4) -.001(3) -.008(3) -.009(3) C29 .051(5) .064(5) .070(6) .000(4) .005(4) .010(5) C30 .052(5) .071(6) .089(7) -.014(5) .022(5) .005(5) C31 .092(7) .058(6) .055(6) -.026(5) .020(5) -.005(5) C32 .102(8) .043(5) .062(6) -.014(5) -.010(5) -.004(4) C33 .056(5) .043(4) .050(5) -.004(4) -.007(4) .004(4) C34 .073(9) .105(11) .088(11) -.001(9) .0000 .0000 C35 .079(8) .086(7) .105(9) .005(6) .013(7) .011(7) C36 .066(6) .074(6) .100(8) .007(5) .000(6) -.021(6) C37 .067(8) .062(8) .096(11) .022(7) .0000 .0000 C38 .107(12) .164(16) .067(9) .047(12) .0000 .0000 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 Mn1 Mn2 . . 2.9338(14) yes Mn1 P1 . . 2.314(2) yes Mn1 C1 . . 1.778(8) yes Mn1 C2 . . 1.832(9) yes Mn1 C3 . . 1.833(8) yes Mn1 C4 . . 1.817(8) yes Mn2 P2 . . 2.307(2) yes Mn2 C5 . . 1.836(9) yes Mn2 C6 . . 1.812(8) yes Mn2 C7 . . 1.827(7) yes Mn2 C8 . . 1.782(9) yes P1 C9 . . 1.843(7) no P1 C10 . . 1.821(6) no P1 C28 . . 1.839(7) no P2 C9 . . 1.820(7) no P2 C16 . . 1.837(7) no P2 C22 . . 1.824(7) no O1 C1 . . 1.160(8) no O2 C2 . . 1.154(9) no O3 C3 . . 1.142(8) no O4 C4 . . 1.147(8) no O5 C5 . . 1.153(8) no O6 C6 . . 1.136(8) no O7 C7 . . 1.149(8) no O8 C8 . . 1.144(9) no C9 H1 . . .95 no C9 H2 . . .95 no C10 C11 . . 1.378(9) no C10 C15 . . 1.393(9) no C11 C12 . . 1.388(11) no C11 H3 . . .95 no C12 C13 . . 1.360(13) no C12 H4 . . .95 no C13 C14 . . 1.366(12) no C13 H5 . . .95 no C14 C15 . . 1.361(10) no C14 H6 . . .95 no C15 H7 . . .95 no C16 C17 . . 1.400(9) no C16 C21 . . 1.386(9) no C17 C18 . . 1.388(10) no C17 H8 . . .95 no C18 C19 . . 1.374(11) no C18 H9 . . .95 no C19 C20 . . 1.357(11) no C19 H10 . . .95 no C20 C21 . . 1.382(10) no C20 H11 . . .95 no C21 H12 . . .95 no C22 C23 . . 1.385(9) no C22 C27 . . 1.409(9) no C23 C24 . . 1.376(10) no C23 H13 . . .95 no C24 C25 . . 1.365(12) no C24 H14 . . .95 no C25 C26 . . 1.338(13) no C25 H15 . . .95 no C26 C27 . . 1.397(11) no C26 H16 . . .95 no C27 H17 . . .95 no C28 C29 . . 1.387(9) no C28 C33 . . 1.362(9) no C29 C30 . . 1.382(10) no C29 H18 . . .95 no C30 C31 . . 1.357(11) no C30 H19 . . .95 no C31 C32 . . 1.371(12) no C31 H20 . . .95 no C32 C33 . . 1.389(10) no C32 H21 . . .95 no C33 H22 . . .95 no C34 C35 . . 1.368(12) no C34 C35 . 5_665 1.368(12) no C34 H23 . . .95 no C35 C36 . . 1.373(13) no C35 H24 . . .95 no C36 C37 . . 1.401(12) no C36 H26 . . .95 no C37 C38 . . 1.496(18) no