#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012122.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_2012122 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 909 _journal_page_last 910 _publ_section_title ; A low-temperature neutron diffraction study of Mn~12~ acetate ; loop_ _publ_author_name 'Langan, Paul' ? 'Robinson, Robert, A.' 'Brown, P. Jane' 'Argyriou, Dimitri, N.' 'Hendrickson, David, N.' 'Christou, George' _chemical_name_common 'Dodecanuclear mixed-1valence manganese carboxylate' _chemical_formula_moiety 'Mn12 C32 H8 D48 O48 , 2C2 H D3 O2 , 4H2 O' _chemical_formula_sum 'C36 H18 D54 Mn12 O56' _chemical_formula_iupac '[Mn12 O12 (C2 D3 O2)16 (H2 O)4] , 2C2 H D3 O2 , 4H2 O' _chemical_formula_weight 2115.26 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 17.123(8) _cell_length_b 17.123(8) _cell_length_c 12.255(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3593(3) _cell_formula_units_Z 2 _cell_measurement_temperature 20(2) _exptl_crystal_density_diffrn 1.867 _diffrn_ambient_temperature 20(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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mn1 .4166(6) -.0178(5) .1721(8) .0016(17) Uani d U 1 . . Mn Mn2 .2576(6) -.0483(6) .1692(8) .0032(18) Uani d U 1 . . Mn Mn3 .3598(6) -.1992(6) .2664(9) .007(2) Uani d U 1 . . Mn O1 .4293(4) -.0154(4) .3250(5) .0029(12) Uani d U 1 . . O O2 .3524(4) -.1062(4) .1835(6) .0044(12) Uani d U 1 . . O O3 .3243(4) .0389(4) .1833(5) .0037(12) Uani d U 1 . . O O4 .4145(4) -.0196(4) .0148(5) .0070(13) Uani d U 1 . . O O5 .2865(4) -.0474(4) -.0083(6) .0060(13) Uani d U 1 . . O O6 .2338(6) -.0548(6) .3452(9) .0290(19) Uani d U 1 . . O O7 .3065(4) -.1502(4) .4078(7) .0133(15) Uani d U 1 . . O O8 .1644(4) .0138(4) .1481(6) .0076(13) Uani d U 1 . . O O9 .3606(4) -.2985(4) .3459(6) .0096(14) Uani d U 1 . . O O10 .1919(4) -.1374(4) .1373(7) .0131(15) Uani d U 1 . . O O11 .2529(4) -.2350(4) .2217(6) .0124(14) Uani d U 1 . . O C1 .3549(3) -.0359(3) -.0436(5) .0049(11) Uani d U 1 . . C C2 .3709(4) -.0429(4) -.1634(5) .0114(13) Uani d U 1 . . C C3 .2643(4) -.0921(4) .4204(6) .0195(14) Uani d U 1 . . C C4 .2449(8) -.0663(7) .5310(10) .048(2) Uani d U 1 . . C C5 .1517(3) .0866(3) .1370(5) .0047(11) Uani d U 1 . . C C6 .0723(3) .1096(4) .1007(5) .0067(11) Uani d U 1 . . C C7 .1971(3) -.2071(3) .1676(5) .0047(11) Uani d U 1 . . C C8 .1304(3) -.2602(3) .1405(5) .0067(12) Uani d U 1 . . C D21 .3188(6) -.0384(6) -.2116(8) .040(2) Uani d U 1 . . D D22 .3962(6) -.1010(6) -.1779(9) .038(2) Uani d U 1 . . D D23 .4138(6) .0001(6) -.1898(8) .037(2) Uani d U 1 . . D D41 .1920(14) -.0308(13) .538(2) .102(5) Uani d U 1 . . D D42 .2931(14) -.0377(13) .5506(19) .096(5) Uani d U 1 . . D D43 .2447(10) -.1124(9) .5918(13) .069(3) Uani d U 1 . . D D61 .0603(6) .1683(6) .1150(11) .045(2) Uani d U 1 . . D D62 .0700(7) .1041(8) .0123(11) .054(3) Uani d U 1 . . D D63 .0298(6) .0720(7) .1312(11) .049(3) Uani d U 1 . . D D81 .1424(6) -.2873(6) .0615(9) .041(2) Uani d U 1 . . D D82 .0778(5) -.2272(5) .1316(9) .034(2) Uani d U 1 . . D D83 .1245(6) -.3045(6) .2023(9) .037(2) Uani d U 1 . . D O12 .3986(5) -.2647(5) .1219(7) .0181(17) Uani d U 1 . . O O13 .3115(5) -.2163(5) -.0532(8) .0191(17) Uani d U 1 . . O H1 .3698(12) -.2495(12) .0560(19) .047(4) Uani d U 1 . . H H2 .2839(14) -.1696(15) -.041(2) .056(5) Uiso d . 1 . . H H3 .4478(19) -.2707(18) .125(3) .076(7) Uani d U 1 . . H H4 .280(2) -.245(2) -.087(3) .088(9) Uiso d . 1 . . H C9 .0397(12) .0131(15) .3582(16) .029(3) Uani d PU .50 . . C C10 -.0473(14) .027(2) .363(2) .040(3) Uani d PU .50 . . C O14 .0852(12) .0723(14) .3719(17) .028(4) Uani d PU .50 . . O D15 -.0668(13) .0348(14) .281(2) .045(4) Uani d PU .50 . . D D16 -.0644(15) .0755(15) .412(2) .053(5) Uani d PU .50 . . D O17 .0648(14) -.0557(15) .343(2) .030(4) Uani d PU .50 . . O D18 -.0748(18) -.0315(18) .388(2) .053(5) Uani d PU .50 . . D H5 .123(2) -.060(2) .336(4) .045(8) Uani d PU .50 . . H 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 .0015(19) .0016(19) .0019(19) .0001(11) .0000(11) -.0001(11) Mn2 .003(2) .003(2) .004(2) .0005(11) -.0005(11) -.0001(11) Mn3 .007(2) .007(2) .008(2) .0003(11) -.0003(11) .0003(11) O1 .0030(15) .0026(15) .0031(15) -.0002(10) .0000(10) .0006(10) O2 .0038(15) .0038(15) .0054(15) .0003(10) .0000(10) .0002(10) O3 .0034(15) .0031(15) .0046(15) -.0004(10) -.0008(10) -.0002(10) O4 .006(2) .007(2) .009(2) .0009(17) -.0006(17) .0000(17) O5 .004(2) .007(2) .006(2) -.0012(17) -.0012(17) .0001(17) O6 .029(3) .030(3) .029(3) .0100(19) .0030(19) .0059(19) O7 .012(2) .013(2) .014(2) .0060(17) .0004(17) .0019(18) O8 .006(2) .005(2) .012(2) .0000(19) .000(2) .002(2) O9 .007(2) .009(2) .013(2) -.0001(17) -.0026(17) .0028(17) O10 .011(2) .009(2) .019(2) -.0015(17) -.0041(18) .0027(18) O11 .010(2) .011(2) .016(2) -.0032(17) -.0027(18) .0020(17) C1 .0050(18) .0034(18) .0064(18) .0006(15) -.0026(15) -.0021(15) C2 .012(2) .010(2) .012(2) .003(2) -.002(2) .0002(19) C3 .0203(17) .0182(17) .0199(17) .0022(10) .0003(10) .0006(10) C4 .061(4) .041(4) .040(4) .009(4) .009(4) .007(3) C5 .0040(14) .0045(14) .0056(14) -.0002(10) -.0007(10) -.0002(10) C6 .0059(18) .0042(19) .0099(19) .0002(16) -.0004(16) .0018(16) C7 .0040(14) .0043(14) .0059(14) -.0001(10) -.0003(10) -.0003(10) C8 .0066(19) .0045(18) .0091(19) -.0002(16) -.0026(16) .0007(16) D21 .038(4) .047(4) .035(4) .006(3) -.009(3) -.005(3) D22 .042(4) .034(4) .039(4) .007(3) .003(3) -.004(3) D23 .042(4) .037(4) .034(4) -.009(3) .004(3) -.002(3) D41 .110(7) .100(6) .097(7) .014(5) .011(5) .003(5) D42 .102(6) .095(6) .091(6) -.005(5) .004(5) -.002(5) D43 .084(5) .062(5) .060(5) .013(4) .006(4) .008(4) D61 .036(4) .040(4) .060(5) .006(3) -.011(4) -.007(4) D62 .046(4) .061(5) .053(5) .013(4) -.009(4) -.002(4) D63 .034(4) .054(4) .060(5) -.005(4) -.002(4) .022(4) D81 .037(4) .045(4) .042(4) -.010(3) .001(3) -.010(4) D82 .028(4) .026(3) .047(4) -.003(3) -.004(3) .000(3) D83 .033(4) .033(4) .046(4) -.008(3) -.010(3) .012(3) O12 .019(2) .016(2) .019(2) .0047(18) -.0017(19) -.0048(18) O13 .020(3) .015(3) .023(3) .001(3) -.001(3) .000(3) H1 .048(6) .047(6) .046(6) .004(5) -.004(5) .000(5) H3 .075(9) .074(8) .077(9) .007(5) .000(5) .000(5) C9 .026(4) .033(5) .028(4) -.003(4) -.001(4) .001(4) C10 .038(5) .041(5) .040(5) -.001(4) .000(4) .001(4) O14 .028(5) .029(5) .026(5) .000(4) -.001(4) .005(4) D15 .044(6) .046(6) .046(6) -.001(5) -.001(5) .000(5) D16 .048(6) .057(6) .053(6) .002(5) -.002(5) -.004(5) O17 .030(6) .033(6) .027(6) -.002(4) -.002(4) .003(5) D18 .051(6) .052(6) .055(6) -.001(5) .000(5) .004(5) H5 .045(10) .044(9) .045(10) .002(5) .000(5) .003(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O3 . 1.861(11) ? Mn1 O2 . 1.876(11) ? Mn1 O1 . 1.887(12) ? Mn1 O1 7 1.912(11) ? Mn1 O1 8_545 1.919(11) ? Mn1 O4 . 1.928(12) ? Mn1 Mn2 . 2.773(14) ? Mn1 Mn1 7 2.813(17) ? Mn1 Mn1 8_545 2.813(17) ? Mn1 C1 . 2.863(11) ? Mn1 Mn1 2_655 2.92(2) ? Mn1 Mn3 7 3.439(14) ? Mn2 O3 . 1.888(11) ? Mn2 O2 . 1.911(11) ? Mn2 O8 . 1.934(12) ? Mn2 O10 . 1.934(12) ? Mn2 O6 . 2.198(14) ? Mn2 O5 . 2.231(13) ? Mn2 C7 . 2.909(11) ? Mn2 C5 . 2.963(11) ? Mn2 Mn3 . 3.340(14) ? Mn2 Mn3 7 3.405(14) ? Mn3 O3 8_545 1.884(12) ? Mn3 O2 . 1.893(13) ? Mn3 O9 . 1.959(13) ? Mn3 O11 . 2.006(13) ? Mn3 O7 . 2.131(13) ? Mn3 O12 . 2.199(14) ? Mn3 C5 8_545 2.959(12) ? Mn3 C7 . 3.040(12) ? Mn3 Mn2 8_545 3.405(14) ? Mn3 Mn1 8_545 3.439(14) ? O1 Mn1 8_545 1.912(11) ? O1 Mn1 7 1.919(11) ? O3 Mn3 7 1.884(12) ? O4 C1 . 1.277(9) ? O5 C1 . 1.264(9) ? O6 C3 . 1.237(13) ? O7 C3 . 1.239(11) ? O8 C5 . 1.273(9) ? O9 C5 8_545 1.260(9) ? O10 C7 . 1.253(10) ? O11 C7 . 1.256(10) ? C1 C2 . 1.498(9) ? C2 D21 . 1.074(12) ? C2 D23 . 1.089(12) ? C2 D22 . 1.099(12) ? C3 C4 . 1.463(14) ? C4 D42 . .99(2) ? C4 D43 . 1.085(18) ? C4 D41 . 1.09(2) ? C5 O9 7 1.260(9) ? C5 C6 . 1.484(8) ? C5 Mn3 7 2.959(12) ? C6 D61 . 1.040(12) ? C6 D63 . 1.041(12) ? C6 D62 . 1.089(15) ? C7 C8 . 1.497(8) ? C8 D82 . 1.069(11) ? C8 D83 . 1.077(12) ? C8 D81 . 1.092(13) ? C9 C10 2 .70(3) ? C9 D18 2 .77(3) ? C9 O14 . 1.29(3) ? C9 D15 2 1.34(3) ? C9 O17 . 1.27(3) ? C9 C9 2 1.43(4) ? C9 C10 . 1.51(3) ? C10 O17 2 .63(3) ? C10 C9 2 .70(3) ? C10 D15 . 1.07(3) ? C10 D16 . 1.07(4) ? C10 D18 . 1.14(4) ? C10 O14 2 1.82(4) ? C10 C10 2 1.86(6) ? O14 D18 2 .75(3) ? O14 C10 2 1.82(4) ? D15 O17 2 .84(3) ? D15 C9 2 1.34(3) ? D16 O17 2 .91(3) ? O17 C10 2 .63(3) ? O17 D15 2 .84(3) ? O17 D16 2 .91(3) ? D18 C9 2 .77(3) ? D18 O14 2 .75(3) ? _cod_database_code 2012122