data_2200585 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first i112 _journal_page_last i114 _publ_section_title ; Tripotassium hexahydrogen hexamolybdocobaltate(III) heptahydrate, K~3~[H~6~CoMo~6~O~24~].7H~2~O ; loop_ _publ_author_name 'Lee, Uk' 'Joo, Hea-Chung' 'Kwon, Jae-Sam' 'Cho, Mi-Ae' _chemical_formula_moiety 'K3 (H6 Co Mo6 O24) (H2 O)7' _chemical_formula_sum 'H20 Co K3 Mo6 O31' _chemical_formula_structural 'K3 (H6 Co Mo6 O24) (H2 O)7' _chemical_formula_iupac 'K3 [H6 Co Mo6 O24], 7H2 O' _chemical_formula_weight 1268.03 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' 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 22.461(4) _cell_length_b 11.295(2) _cell_length_c 11.394(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.557(9) _cell_angle_gamma 90.00 _cell_volume 2881.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.923 _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 Co1 .5000 -.5000 .5000 .01235(16) Uani d S 1 . . Co Mo1 .426417(19) -.40348(4) .72168(4) .01845(10) Uani d . 1 . . Mo Mo2 .351662(18) -.49988(4) .47835(4) .01910(10) Uani d . 1 . . Mo Mo3 .425424(18) -.59309(4) .25543(3) .01767(10) Uani d . 1 . . Mo Oc1 .43780(14) -.5532(3) .5906(3) .0160(6) Uani d . 1 . . O Oc2 .43637(14) -.4450(3) .3922(3) .0150(6) Uani d . 1 . . O Oc3 .49917(14) -.6341(3) .3979(3) .0144(6) Uani d . 1 . . O Ob4 .50015(15) -.4698(3) .7958(3) .0204(7) Uani d . 1 . . O Ob5 .37508(15) -.3693(3) .5829(3) .0222(7) Uani d . 1 . . O Ob6 .37492(15) -.6283(3) .3763(3) .0216(7) Uani d . 1 . . O Ot7 .43138(18) -.2641(3) .7814(4) .0339(9) Uani d . 1 . . O Ot8 .37882(17) -.4806(4) .8027(3) .0324(9) Uani d . 1 . . O Ot9 .31165(17) -.5847(4) .5670(3) .0332(9) Uani d . 1 . . O Ot10 .30139(18) -.4266(4) .3847(3) .0340(9) Uani d . 1 . . O Ot11 .37926(17) -.5121(3) .1596(3) .0286(8) Uani d . 1 . . O Ot12 .42780(17) -.7311(3) .1932(3) .0289(8) Uani d . 1 . . O Co2 .0000 -.5000 .5000 .01222(16) Uani d S 1 . . Co Mo4 .147416(18) -.51008(4) .53218(4) .01812(10) Uani d . 1 . . Mo Mo5 .080823(18) -.26527(4) .43018(4) .01786(10) Uani d . 1 . . Mo Mo6 -.067656(18) -.25942(4) .39516(3) .01728(10) Uani d . 1 . . Mo Oc13 .06176(14) -.6020(3) .4570(3) .0157(6) Uani d . 1 . . O Oc14 .06339(14) -.4054(3) .5715(3) .0157(6) Uani d . 1 . . O Oc15 .00459(14) -.3942(3) .3705(3) .0152(6) Uani d . 1 . . O Ob16 .11984(15) -.6136(3) .6533(3) .0216(7) Uani d . 1 . . O Ob17 .12996(15) -.4005(3) .4040(3) .0215(7) Uani d . 1 . . O Ob18 .00664(15) -.1996(3) .4757(3) .0200(7) Uani d . 1 . . O Ot19 .19104(16) -.6064(3) .4606(3) .0279(8) Uani d . 1 . . O Ot20 .19376(17) -.4267(4) .6250(3) .0305(8) Uani d . 1 . . O Ot21 .12725(17) -.1838(3) .5238(3) .0307(8) Uani d . 1 . . O Ot22 .08389(17) -.1990(4) .2948(3) .0300(8) Uani d . 1 . . O Ot23 -.06261(18) -.1934(4) .2609(3) .0318(9) Uani d . 1 . . O Ot24 -.11327(17) -.1707(3) .4698(4) .0318(9) Uani d . 1 . . O K1 .20759(6) -.30373(13) .23275(12) .0394(3) Uani d . 1 . . K K2 .16341(7) -.53286(14) -.13338(12) .0448(4) Uani d . 1 . . K K3 .35375(6) -.65458(11) -.04259(12) .0342(3) Uani d . 1 . . K Ow1 .48401(19) -.6430(3) -.0362(3) .0325(9) Uani d . 1 . . O Ow2 .1958(3) -.5533(6) .2205(5) .085(2) Uani d . 1 . . O Ow3 .2471(2) -.6611(5) .0392(6) .0654(16) Uani d . 1 . . O Ow4 .30158(18) -.3235(4) .0960(4) .0374(10) Uani d . 1 . . O Ow5 .0164(3) -.5373(4) -.1499(4) .0472(12) Uani d . 1 . . O Ow6 .2578(2) -.3792(4) -.1302(4) .0476(11) Uani d . 1 . . O Ow7 .2620(2) -.6699(5) -.2265(5) .0606(14) 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 Co1 .0152(4) .0094(4) .0123(4) .0002(3) .0002(3) .0000(3) Mo1 .0211(2) .0177(2) .01682(19) .00208(16) .00272(15) -.00319(15) Mo2 .01541(19) .0212(2) .0204(2) .00147(16) -.00061(15) -.00010(16) Mo3 .0205(2) .01611(19) .01582(19) .00001(15) -.00194(15) -.00307(15) Oc1 .0169(15) .0146(15) .0165(15) -.0017(12) .0021(12) .0001(12) Oc2 .0173(15) .0122(15) .0152(15) -.0001(12) -.0011(12) -.0004(12) Oc3 .0168(15) .0122(14) .0142(15) -.0010(12) .0007(12) -.0032(12) Ob4 .0250(18) .0227(17) .0135(15) -.0003(14) .0023(13) .0035(13) Ob5 .0221(17) .0212(17) .0228(17) .0077(14) -.0013(13) -.0035(14) Ob6 .0234(18) .0195(17) .0218(17) -.0046(14) .0011(14) -.0038(14) Ot7 .038(2) .027(2) .036(2) .0058(17) .0008(17) -.0135(17) Ot8 .027(2) .043(2) .029(2) .0000(17) .0112(16) .0021(17) Ot9 .0237(19) .047(2) .029(2) -.0064(18) .0052(15) .0017(18) Ot10 .029(2) .039(2) .033(2) .0102(18) -.0065(16) .0022(18) Ot11 .0263(19) .034(2) .0242(18) .0058(16) -.0060(15) -.0008(16) Ot12 .032(2) .0227(19) .032(2) -.0023(16) .0023(16) -.0089(16) Co2 .0133(4) .0126(4) .0106(4) .0006(3) .0002(3) -.0001(3) Mo4 .01426(19) .0192(2) .0206(2) .00052(15) -.00048(15) .00042(16) Mo5 .0179(2) .0170(2) .01882(19) -.00162(15) .00190(15) .00324(15) Mo6 .0183(2) .01575(19) .01764(19) .00248(15) .00027(15) .00263(15) Oc13 .0158(15) .0161(15) .0150(15) .0028(12) .0009(12) .0003(12) Oc14 .0147(15) .0154(15) .0169(15) -.0011(12) .0013(12) -.0011(12) Oc15 .0170(15) .0165(15) .0121(14) -.0004(12) .0006(12) .0035(12) Ob16 .0217(17) .0230(17) .0194(16) -.0007(14) -.0032(13) .0029(14) Ob17 .0187(16) .0242(18) .0222(17) .0023(14) .0064(13) .0020(14) Ob18 .0202(17) .0176(16) .0223(17) .0002(13) .0022(13) -.0022(13) Ot19 .0157(16) .032(2) .036(2) .0064(15) .0045(15) -.0018(17) Ot20 .0244(19) .030(2) .035(2) -.0051(16) -.0044(16) -.0016(17) Ot21 .0258(19) .027(2) .038(2) -.0036(16) -.0010(16) -.0035(17) Ot22 .034(2) .032(2) .0249(19) .0016(17) .0066(16) .0107(16) Ot23 .037(2) .033(2) .0246(19) -.0035(18) -.0027(16) .0128(17) Ot24 .028(2) .028(2) .039(2) .0085(16) .0033(16) -.0072(17) K1 .0406(7) .0402(7) .0377(7) .0038(6) .0044(6) .0021(6) K2 .0540(9) .0514(9) .0282(7) -.0170(7) -.0007(6) .0035(6) K3 .0353(7) .0311(6) .0360(7) .0015(5) .0007(5) -.0057(5) Ow1 .047(2) .0224(19) .028(2) -.0020(17) .0025(17) -.0005(16) Ow2 .129(6) .076(4) .053(3) -.032(4) .033(4) -.021(3) Ow3 .046(3) .066(4) .086(4) -.007(3) .021(3) -.007(3) Ow4 .031(2) .032(2) .048(2) -.0045(18) -.0050(18) .0089(19) Ow5 .091(4) .026(2) .025(2) .000(2) .008(2) -.0004(17) Ow6 .046(3) .049(3) .047(3) -.003(2) .001(2) -.003(2) Ow7 .055(3) .076(4) .049(3) -.003(3) -.003(2) -.002(3) 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 Co1 Oc1 3_646 1.899(3) ? Co1 Oc1 . 1.899(3) yes Co1 Oc3 . 1.909(3) yes Co1 Oc3 3_646 1.909(3) ? Co1 Oc2 . 1.912(3) yes Co1 Oc2 3_646 1.912(3) ? Co1 Mo3 . 3.3068(6) n Co1 Mo1 . 3.3111(6) n Co1 Mo2 . 3.3213(7) n Mo1 Ot8 . 1.706(4) yes Mo1 Ot7 . 1.715(4) yes Mo1 Ob5 . 1.921(3) yes Mo1 Ob4 . 1.948(3) yes Mo1 Oc3 3_646 2.278(3) yes Mo1 Oc1 . 2.283(3) yes Mo1 Mo2 . 3.3094(7) n Mo2 Ot9 . 1.700(4) yes Mo2 Ot10 . 1.705(4) yes Mo2 Ob5 . 1.943(3) yes Mo2 Ob6 . 1.956(3) yes Mo2 Oc2 . 2.294(3) yes Mo2 Oc1 . 2.313(3) yes Mo2 Mo3 . 3.3125(7) n Mo2 K3 4_546 3.9106(15) ? Mo3 Ot11 . 1.710(4) yes Mo3 Ot12 . 1.715(4) yes Mo3 Ob6 . 1.895(3) yes Mo3 Ob4 3_646 1.948(3) yes Mo3 Oc3 . 2.273(3) yes Mo3 Oc2 . 2.286(3) yes Mo3 Mo1 3_646 3.3175(8) n Mo3 K3 . 3.7063(15) ? Mo3 K3 4_546 4.0743(14) ? Oc3 Mo1 3_646 2.278(3) ? Ob4 Mo3 3_646 1.948(3) ? Ob6 K3 4_546 2.676(4) ? Ot8 K3 1_556 2.728(4) ? Ot9 K3 4_546 3.363(5) ? Co2 Oc13 3_546 1.898(3) ? Co2 Oc13 . 1.898(3) yes Co2 Oc15 . 1.908(3) yes Co2 Oc15 3_546 1.908(3) ? Co2 Oc14 3_546 1.910(3) ? Co2 Oc14 . 1.910(3) yes Co2 Mo6 . 3.2912(6) n Co2 Mo4 . 3.3042(7) n Co2 Mo5 . 3.3447(6) n Mo4 Ot20 . 1.707(4) yes Mo4 Ot19 . 1.713(4) yes Mo4 Ob17 . 1.930(3) yes Mo4 Ob16 . 1.947(3) yes Mo4 Oc13 . 2.292(3) yes Mo4 Oc14 . 2.301(3) yes Mo4 Mo6 3_546 3.3028(7) n Mo4 Mo5 . 3.3102(7) n Mo4 K2 1_556 3.8077(15) ? Mo5 Ot21 . 1.702(4) yes Mo5 Ot22 . 1.720(4) yes Mo5 Ob17 . 1.922(3) yes Mo5 Ob18 . 1.932(3) yes Mo5 Oc15 . 2.309(3) yes Mo5 Oc14 . 2.313(3) yes Mo5 Mo6 . 3.3278(8) n Mo5 K1 . 3.7913(16) ? Mo5 K2 4_556 3.9393(19) ? Mo6 Ot24 . 1.707(4) yes Mo6 Ot23 . 1.713(4) yes Mo6 Ob16 3_546 1.906(3) yes Mo6 Ob18 . 1.960(3) yes Mo6 Oc15 . 2.259(3) yes Mo6 Oc13 3_546 2.295(3) yes Oc13 Mo6 3_546 2.295(3) ? Oc1 Ot12 4_546 2.720(5) yes Oc2 Ot7 4 2.676(5) n Oc13 Ot23 2_545 2.691(5) n Oc14 Ot22 4_556 2.809(5) n Ob16 Mo6 3_546 1.906(3) ? Ob16 K2 1_556 2.705(4) ? Ot20 K1 4_556 2.884(4) ? Ot20 K2 1_556 3.128(4) ? Ot21 K1 4_556 2.874(4) ? Ot21 K2 4_556 3.177(4) ? K1 Ot22 . 3.151(4) yes K1 Ow4 . 2.731(5) yes K1 Ow6 4_556 2.775(5) yes K1 Ow2 . 2.834(7) yes K1 Ot10 . 2.964(4) yes K1 Ob17 . 2.930(4) yes K1 Ot21 4 2.874(4) yes K1 Ot20 4 2.884(4) yes K1 K2 4_556 4.243(2) ? K1 K2 . 4.942(2) ? K2 Ob16 1_554 2.705(4) yes K2 Ow6 . 2.739(5) yes K2 Ot24 2_545 2.739(4) yes K2 Ow7 . 2.966(6) yes K2 Ow3 . 2.986(7) yes K2 Ot20 1_554 3.128(4) yes K2 Ot21 4 3.177(4) yes K2 Ot22 4 3.239(4) yes K2 Ow5 . 3.293(6) yes K2 Mo4 1_554 3.8077(16) ? K2 Mo5 4 3.9393(19) ? K2 K1 4 4.243(2) ? K3 Ow3 . 2.639(5) yes K3 Ob6 4_545 2.676(4) yes K3 Ot8 1_554 2.728(4) yes K3 Ot11 . 2.832(4) yes K3 Ot12 . 3.165(4) yes K3 Ow7 . 2.826(5) yes K3 Ow1 . 2.924(4) yes K3 Ot9 4_545 3.363(5) yes K3 Mo2 4_545 3.9106(15) ? K3 Mo3 4_545 4.0743(14) ? Ow6 K1 4 2.775(5) ? Ow1 Oc3 4_545 2.657(5) ? Ow1 Ob4 1_554 2.781(5) ? Ow2 Ow3 . 2.731(8) ? Ow2 Ot24 2_545 3.042(8) ? Ow3 Ot24 2_545 3.002(6) ? Ow3 Ot19 4_545 3.017(7) ? Ow3 Ow7 . 3.074(8) ? Ow4 Ob5 4 2.744(5) ? Ow4 Ow6 . 2.757(6) ? Ow5 Oc15 3_545 2.637(5) ? Ow5 Ob18 2_545 2.781(5) ? Ow6 Ot20 1_554 3.083(6) ? Ow7 Ot9 1_554 2.850(7) ?