#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011264.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_2011264 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e311 _journal_page_last e312 _publ_section_title ; Dineodymium dihydrogen \a-hexamolybdoplatinate(IV) tetradecahydrate, Nd~2~[H~2~\a-PtMo~6~O~24~].14H~2~O ; loop_ _publ_author_name 'Lee, Uk' 'Joo, Hea Chung' _chemical_formula_sum 'H30 Mo6 Nd2 O38 Pt' _chemical_formula_iupac 'Nd2 [H2 Pt Mo6 O24], 14H2 O' _chemical_formula_weight 1697.45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.079(2) _cell_length_b 10.324(4) _cell_length_c 15.8637(18) _cell_angle_alpha 90.00 _cell_angle_beta 109.780(9) _cell_angle_gamma 90.00 _cell_volume 3248.5(13) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 3.471 _diffrn_ambient_temperature 298(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 Pt .2500 .7500 .0000 .01014(15) Uani d S 1 . . Pt Nd .60036(3) .72948(6) .14767(4) .01336(16) Uani d . 1 . . Nd Mo1 .30649(6) .44624(10) .01866(7) .0126(2) Uani d . 1 . . Mo Mo2 .34703(5) .97780(10) .13068(7) .0129(2) Uani d . 1 . . Mo Mo3 .40127(5) .67833(10) .13165(7) .0113(2) Uani d . 1 . . Mo OC1 .2395(4) .8838(7) .0860(5) .0121(17) Uani d . 1 . . O OC2 .3454(4) .8169(8) .0382(5) .0118(17) Uani d . 1 . . O OC3 .2947(4) .6138(8) .0905(5) .0132(17) Uani d . 1 . . O OB4 .3758(5) .8218(8) .2024(6) .0151(18) Uani d . 1 . . O OB5 .2893(4) 1.0649(8) .0206(6) .0160(18) Uani d . 1 . . O OB6 .3914(4) .5510(8) .0425(5) .0155(18) Uani d . 1 . . O OT7 .4784(4) .7326(9) .1308(6) .0193(19) Uani d . 1 . . O OT8 .4187(5) .5889(9) .2296(6) .0180(19) Uani d . 1 . . O OT9 .3234(5) 1.0609(9) .2080(6) .0199(19) Uani d . 1 . . O OT10 .4230(5) 1.0412(9) .1340(7) .025(2) Uani d . 1 . . O OT11 .3283(5) .3479(9) .1091(6) .023(2) Uani d . 1 . . O OT12 .3263(5) .3598(9) -.0638(6) .0191(19) Uani d . 1 . . O OW1 .6800(5) .8998(9) .1321(7) .026(2) Uani d . 1 . . O OW2 .7072(5) .6308(11) .2452(7) .031(2) Uani d . 1 . . O OW3 .5420(5) .7546(11) -.0188(6) .032(2) Uani d . 1 . . O OW4 .5474(5) .9460(10) .1262(8) .035(3) Uani d . 1 . . O OW5 .5605(5) .5054(10) .0919(7) .029(2) Uani d . 1 . . O OW6 .4049(7) .8314(11) -.0853(7) .039(3) Uani d . 1 . . O OW7 .1763(7) .8413(11) .2088(8) .041(3) Uani d . 1 . . O 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 Pt .0102(3) .0104(3) .0100(3) .0005(2) .0036(2) -.0001(2) Nd .0130(3) .0156(3) .0127(3) .0007(3) .0058(2) .0006(2) Mo1 .0151(5) .0113(5) .0121(5) .0005(4) .0057(4) -.0014(4) Mo2 .0128(5) .0113(5) .0157(5) .0005(4) .0060(4) -.0012(4) Mo3 .0104(5) .0121(5) .0115(5) .0001(4) .0039(4) -.0008(4) OC1 .019(5) .006(4) .012(4) .001(3) .005(3) .000(3) OC2 .011(4) .013(4) .009(4) -.002(3) -.001(3) .002(3) OC3 .014(4) .016(4) .011(4) .001(3) .007(3) -.001(3) OB4 .019(5) .013(4) .016(4) .004(4) .009(4) .002(3) OB5 .013(4) .012(4) .025(5) -.001(4) .009(4) .003(4) OB6 .012(4) .018(4) .013(4) -.001(4) -.001(3) -.008(3) OT7 .013(4) .025(5) .021(4) .002(4) .008(4) .001(4) OT8 .022(5) .019(4) .013(4) .002(4) .005(4) .000(3) OT9 .022(5) .019(5) .019(4) .001(4) .007(4) -.004(4) OT10 .018(5) .019(5) .039(6) -.006(4) .011(4) .000(4) OT11 .034(6) .020(5) .015(4) .004(4) .008(4) .008(4) OT12 .021(5) .019(5) .019(4) .000(4) .009(4) -.009(4) OW1 .026(5) .024(5) .035(6) -.004(4) .019(5) -.004(4) OW2 .016(5) .050(7) .028(5) .016(5) .010(4) .012(5) OW3 .027(6) .046(7) .019(5) .014(5) .005(4) .013(5) OW4 .026(6) .023(5) .057(7) .009(5) .013(5) .014(5) OW5 .035(6) .032(6) .027(5) -.013(5) .019(5) -.009(4) OW6 .058(8) .037(6) .026(6) -.016(6) .018(5) -.004(5) OW7 .053(8) .033(6) .034(6) .001(6) .012(6) -.002(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 Pt OC3 7_565 2.002(8) ? Pt OC3 . 2.002(8) yes Pt OC1 7_565 2.006(8) ? Pt OC1 . 2.006(8) yes Pt OC2 7_565 2.015(8) ? Pt OC2 . 2.015(8) yes Pt Mo3 . 3.2511(11) yes Pt Mo1 . 3.3318(15) yes Pt Mo2 . 3.3379(12) yes Nd OB4 2_655 2.451(8) yes Nd OW4 . 2.470(10) yes Nd OW2 . 2.478(10) yes Nd OT7 . 2.494(9) yes Nd OW1 . 2.501(10) yes Nd OW5 . 2.518(10) yes Nd OW3 . 2.521(9) yes Nd OT12 5_665 2.530(9) yes Nd OT8 2_655 2.567(9) yes Nd Mo3 2_655 3.5521(12) yes Mo1 OT11 . 1.689(9) yes Mo1 OT12 . 1.747(8) yes Mo1 OB5 7_565 1.904(9) yes Mo1 OB6 . 2.014(9) yes Mo1 OC3 . 2.131(8) yes Mo1 OC1 7_565 2.384(8) yes Mo1 Mo3 . 3.2437(16) yes Mo1 Mo2 7_565 3.3927(14) yes Mo2 OT9 . 1.703(9) yes Mo2 OT10 . 1.715(9) yes Mo2 OB4 . 1.947(8) yes Mo2 OB5 . 1.975(9) yes Mo2 OC2 . 2.209(8) yes Mo2 OC1 . 2.345(9) yes Mo2 Mo3 . 3.2945(18) yes Mo3 OT7 . 1.723(9) yes Mo3 OT8 . 1.736(9) yes Mo3 OB6 . 1.890(8) yes Mo3 OB4 . 2.037(8) yes Mo3 OC2 . 2.109(8) yes Mo3 OC3 . 2.218(9) yes Mo3 Nd 2_655 3.5521(12) ? OC1 Mo1 7_565 2.384(8) ? OB4 Nd 2_655 2.451(8) ? OB5 Mo1 7_565 1.904(9) ? OT8 Nd 2_655 2.567(9) ? OT12 Nd 5_665 2.530(9) ?