#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011182.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_2011182 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 729 _journal_page_last 730 _publ_section_title ; Octasodium hexatungstomanganate(IV) octadecahydrate ; _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 'Nolan, Annette L.' 'Burns, Robert C.' 'Lawrance, Geoffrey A.' 'Craig, Donald C.' _chemical_formula_moiety '8Na 1+, Mn1 O24 W6 8-, 18H2 O1' _chemical_formula_sum 'H36 Mn Na8 O42 W6' _chemical_formula_iupac 'Na8 (Mn W6 O24) , 18H2 O' _chemical_formula_weight 2050.22 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.686(12) _cell_length_b 11.671(6) _cell_length_c 16.667(18) _cell_angle_alpha 90.00 _cell_angle_beta 120.80(4) _cell_angle_gamma 90.00 _cell_volume 1953(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.487 _diffrn_ambient_temperature 293(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Mn 0 0 0 .0164(4) Uani d S 1 . Mn W1 -.25336(4) .03819(4) -.20259(3) .0201(2) Uani d . 1 . W W2 -.15371(4) .24033(4) -.05491(3) .0201(2) Uani d . 1 . W W3 .10143(4) .19989(4) .15551(3) .0207(2) Uani d . 1 . W O112 -.1763(7) .0588(7) -.0554(5) .0198(15) Uani d . 1 . O O113 .0507(7) .0222(6) .1273(4) .019(2) Uani d . 1 . O O123 .0456(7) .1612(6) .0083(5) .0192(15) Uani d . 1 . O O12 -.1812(8) .1930(7) -.1745(5) .026(2) Uani d . 1 . O O13 .2665(7) .1243(7) .1877(5) .025(2) Uani d . 1 . O O23 -.0884(7) .2306(7) .0784(5) .022(2) Uani d . 1 . O O1A -.4176(8) .0702(7) -.2307(6) .030(2) Uani d . 1 . O O1B -.2620(9) .0369(8) -.3099(6) .033(2) Uani d . 1 . O O2A -.3172(8) .2688(8) -.0855(6) .030(2) Uani d . 1 . O O2B -.0873(7) .3747(7) -.0577(5) .026(2) Uani d . 1 . O O3A .1557(8) .3357(7) .1476(5) .026(2) Uani d . 1 . O O3B .1088(9) .1988(8) .2629(6) .034(2) Uani d . 1 . O Na1 .1454(5) .4346(4) .0219(3) .0303(10) Uani d . 1 . Na Na2 .4452(5) .6093(5) .4181(3) .0390(12) Uani d . 1 . Na Na3 .1404(13) .5265(11) .2145(6) .129(5) Uani d . 1 . Na Na4 .393(3) .066(2) .4637(16) .37(3) Uani d . 1 . Na OW1 .1190(9) .4258(10) .3274(7) .046(2) Uani d . 1 . O OW2 .3502(8) .4902(8) .4940(6) .034(2) Uani d . 1 . O OW3 .2225(11) .6808(10) .3240(8) .052(3) Uani d . 1 . O OW4 .3662(9) .4999(9) .1009(7) .051(3) Uani d . 1 . O OW5 .3817(10) .4445(10) .3148(8) .052(3) Uani d . 1 . O OW6 .2318(11) .2749(10) -.0175(9) .058(3) Uani d . 1 . O OW7 .5285(12) .7121(10) .3319(9) .059(3) Uani d . 1 . O OW8 .0977(11) .5190(12) -.1193(7) .064(4) Uani d . 1 . O OW9 .5220(12) .7410(10) .5482(8) .057(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 Mn .0157(10) .0160(11) .0189(10) .0007(9) .0100(8) .0030(8) W1 .0188(3) .0218(3) .0184(2) .0008(2) .0085(2) .00144(15) W2 .0207(3) .0142(3) .0271(3) .0004(2) .0135(2) .0011(2) W3 .0255(3) .0173(3) .0210(2) -.0019(2) .0131(2) -.00330(15) O112 .018(4) .020(4) .022(4) .004(3) .011(3) .002(3) O113 .021(4) .021(4) .013(3) -.003(3) .007(3) -.005(3) O123 .018(4) .014(4) .026(3) .000(3) .011(3) .003(3) O12 .033(4) .022(4) .024(4) -.005(3) .016(3) .003(3) O13 .016(3) .018(4) .037(4) -.001(3) .011(3) -.003(3) O23 .022(4) .025(4) .024(4) .001(3) .014(3) -.002(3) O1A .018(4) .027(5) .039(4) -.003(3) .010(3) .000(4) O1B .040(5) .037(5) .029(4) .004(4) .022(4) .004(3) O2A .016(4) .033(5) .041(4) .004(3) .014(3) -.001(4) O2B .020(4) .021(4) .037(4) -.004(3) .013(3) .001(3) O3A .030(4) .020(4) .031(4) .001(3) .018(3) .005(3) O3B .048(6) .031(5) .028(4) .005(4) .023(4) -.001(3) Na1 .035(3) .025(2) .032(2) .001(2) .018(2) .002(2) Na2 .037(3) .041(3) .041(3) .004(2) .022(2) .008(2) Na3 .170(11) .151(10) .048(4) -.093(9) .044(6) -.017(5) Na4 .58(5) .45(4) .31(3) -.43(4) .39(4) -.31(3) OW1 .037(5) .062(7) .044(5) .004(5) .023(4) -.017(5) OW2 .025(4) .036(5) .042(5) .001(4) .017(4) .001(4) OW3 .055(6) .047(7) .074(7) .017(5) .047(6) .033(5) OW4 .028(5) .036(6) .067(6) -.007(4) .009(5) .003(5) OW5 .034(5) .070(8) .058(6) -.006(5) .028(5) -.027(6) OW6 .059(7) .041(6) .103(9) -.020(5) .063(7) -.031(6) OW7 .065(7) .052(7) .087(8) .023(6) .059(7) .022(6) OW8 .048(6) .109(11) .049(6) .031(7) .034(5) .023(6) OW9 .059(7) .049(7) .073(7) .007(5) .041(6) .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 Mn O112 3 1.903(7) no Mn O112 . 1.903(7) yes Mn O113 3 1.905(7) no Mn O113 . 1.905(7) yes Mn O123 3 1.941(7) no Mn O123 . 1.941(7) yes Mn W1 . 3.182(3) no Mn W1 3 3.182(3) no Mn W2 . 3.201(2) no Mn W2 3 3.201(2) no Mn W3 3 3.228(2) no Mn W3 . 3.228(2) no W1 O1B . 1.739(8) yes W1 O1A . 1.768(8) yes W1 O13 3 1.929(8) yes W1 O12 . 1.947(8) yes W1 O112 . 2.150(7) yes W1 O113 3 2.153(7) yes W1 W2 . 3.169(2) no W1 W3 3 3.172(2) no W2 O2A . 1.739(8) yes W2 O2B . 1.761(8) yes W2 O12 . 1.930(8) yes W2 O23 . 1.949(7) yes W2 O112 . 2.134(8) yes W2 O123 . 2.208(7) yes W3 O3A . 1.737(8) yes W3 O3B . 1.747(8) yes W3 O13 . 1.931(8) yes W3 O23 . 1.944(8) yes W3 O113 . 2.142(7) yes W3 O123 . 2.239(7) yes W3 W1 3 3.172(2) no W3 Na1 . 3.728(5) no O113 W1 3 2.153(7) no O13 W1 3 1.929(8) no O1B Na4 3 2.52(2) no O2B Na1 . 2.439(9) no O2B Na1 3_565 2.488(9) no O2B Na3 3_565 2.624(12) no O3A Na1 . 2.339(9) no O3A Na3 . 2.54(2) no Na1 OW8 . 2.341(11) no Na1 OW4 . 2.344(10) no Na1 OW6 . 2.367(12) no Na1 O2B 3_565 2.488(9) no Na1 Na3 . 3.413(12) no Na1 Na1 3_565 3.446(10) no Na1 Na4 4_565 3.49(2) no Na1 Na3 3_565 3.662(12) no Na2 OW2 3_666 2.372(10) no Na2 OW3 . 2.398(12) no Na2 OW9 . 2.424(13) no Na2 OW7 . 2.426(12) no Na2 OW5 . 2.430(12) no Na2 OW2 . 2.490(10) no Na2 Na2 3_666 3.467(10) no Na2 Na3 . 3.572(11) no Na3 OW1 . 2.338(14) no Na3 OW3 . 2.39(2) no Na3 OW8 3_565 2.45(2) no Na3 OW5 . 2.61(2) no Na3 O2B 3_565 2.624(12) no Na3 Na1 3_565 3.662(12) no Na4 OW9 3_666 2.52(2) no Na4 O1B 3 2.52(2) no Na4 OW4 4_566 2.57(2) no Na4 Na4 3_656 2.65(7) no Na4 OW6 4_566 2.77(3) no Na4 Na1 4_566 3.49(2) no OW2 Na2 3_666 2.372(10) no OW4 Na4 4_565 2.57(2) no OW6 Na4 4_565 2.77(3) no OW8 Na3 3_565 2.45(2) no OW9 Na4 3_666 2.52(2) no _cod_database_code 2011182