#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011470.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_2011470 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e423 _journal_page_last e424 _publ_section_title ; Tripotassium hexahydrogenhexamolybdocobaltate(III). potassium nitrate tetrahydrate, K~3~[H~6~CoMo~6~O~24~].KNO~3~.4H~2~O ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Lee, Uk' 'Joo, Hea Chung' _chemical_formula_sum 'Co H14 K4 Mo6 N O31' _chemical_formula_iupac 'K3 [H6 Co Mo6 O24], K N O3, 4H2 O' _chemical_formula_weight 1315.09 _symmetry_cell_setting monoclinic 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 24.191(3) _cell_length_b 10.9675(16) _cell_length_c 11.6115(15) _cell_angle_alpha 90.00 _cell_angle_beta 106.644(9) _cell_angle_gamma 90.00 _cell_volume 2951.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 2.959 _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 Co .2500 .2500 .5000 .0119(2) Uani d S 1 . . Co Mo1 .32555(2) .01247(5) .63528(5) .01787(15) Uani d . 1 . . Mo Mo2 .18205(2) .00614(5) .55866(5) .01793(15) Uani d . 1 . . Mo Mo3 .39278(2) .25481(6) .57370(5) .01880(15) Uani d . 1 . . Mo K1 .40533(10) -.2782(2) .75229(17) .0452(5) Uani d . 1 . . K K2 .44023(9) .1058(3) .93029(17) .0581(7) Uani d . 1 . . K OC1 .30999(18) .1476(4) .4786(4) .0151(9) Uani d . 1 . . O OC2 .25304(18) .1449(4) .6339(4) .0160(9) Uani d . 1 . . O OC3 .18868(18) .1454(4) .4153(4) .0161(9) Uani d . 1 . . O OB4 .37415(19) .1513(5) .6916(4) .0201(10) Uani d . 1 . . O OB5 .2534(2) -.0570(4) .5358(4) .0203(9) Uani d . 1 . . O OB6 .36687(19) .3603(5) .4337(4) .0201(10) Uani d . 1 . . O OT7 .3702(2) -.0784(5) .5813(5) .0278(11) Uani d . 1 . . O OT8 .3266(2) -.0486(5) .7725(4) .0296(12) Uani d . 1 . . O OT9 .1861(3) -.0576(6) .6960(5) .0347(13) Uani d . 1 . . O OT10 .1362(2) -.0844(5) .4535(5) .0338(13) Uani d . 1 . . O OT11 .4396(2) .3517(6) .6691(5) .0335(13) Uani d . 1 . . O OT12 .4333(2) .1584(6) .5137(5) .0317(12) Uani d . 1 . . O OW13 .2329(3) .2088(5) .8370(5) .0430(16) Uani d . 1 . . O OW14 .4997(7) -.4083(14) .833(2) .093(7) Uani d P .50 . . O OW15 .4542(7) .3450(16) .9294(14) .061(4) Uani d P .50 . . O ON16 .5130(3) .0945(8) 1.1686(6) .063(2) Uani d . 1 . . O ON17 .5000 -.0728(10) 1.2500 .048(2) Uani d S 1 . . O N .5000 .0402(11) 1.2500 .036(2) Uani d S 1 . . N 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 Co .0128(5) .0144(5) .0093(5) .0000(4) .0043(4) -.0004(4) Mo1 .0190(3) .0195(3) .0155(3) .0034(2) .0054(2) .0041(2) Mo2 .0204(3) .0179(3) .0171(3) -.0030(2) .0080(2) .0015(2) Mo3 .0138(3) .0247(3) .0180(3) -.0001(2) .00475(19) .0010(2) K1 .0624(13) .0454(12) .0324(9) -.0124(10) .0208(9) -.0017(8) K2 .0414(11) .106(2) .0264(9) .0040(12) .0092(8) -.0060(11) OC1 .017(2) .016(2) .0144(19) .0035(17) .0081(16) -.0001(16) OC2 .016(2) .019(3) .0130(19) .0013(17) .0050(16) .0006(16) OC3 .015(2) .021(3) .0120(19) -.0020(17) .0031(16) -.0025(16) OB4 .018(2) .026(3) .015(2) .0011(19) .0016(17) .0006(18) OB5 .026(2) .016(2) .019(2) .001(2) .0066(18) -.0017(18) OB6 .020(2) .027(3) .018(2) .0028(19) .0123(17) .0039(18) OT7 .028(3) .022(3) .035(3) .006(2) .011(2) .004(2) OT8 .033(3) .033(3) .023(2) .002(2) .008(2) .013(2) OT9 .043(3) .039(3) .029(3) .005(3) .020(2) .014(2) OT10 .031(3) .034(3) .038(3) -.010(2) .012(2) -.010(2) OT11 .022(3) .045(4) .028(3) -.011(2) -.001(2) .002(2) OT12 .028(3) .040(3) .031(3) .008(2) .015(2) .004(2) OW13 .084(5) .024(3) .027(3) -.006(3) .026(3) -.003(2) OW14 .047(9) .036(9) .20(2) .018(7) .043(12) -.002(11) OW15 .061(9) .059(10) .080(10) .017(8) .049(8) .002(8) ON16 .067(5) .088(6) .031(3) -.034(5) .011(3) .010(4) ON17 .037(5) .053(6) .054(5) .000 .011(4) .000 N .027(5) .053(7) .025(4) .000 .005(4) .000 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 Co OC1 . 1.907(4) yes Co OC1 7_556 1.907(4) ? Co OC3 . 1.910(4) yes Co OC3 7_556 1.910(4) ? Co OC2 . 1.919(4) yes Co OC2 7_556 1.919(4) ? Co Mo1 . 3.3091(7) yes Co Mo2 . 3.3106(7) yes Co Mo3 . 3.3123(7) yes Mo1 OT7 . 1.715(5) yes Mo1 OT8 . 1.721(5) yes Mo1 OB4 . 1.921(5) yes Mo1 OB5 . 1.951(5) yes Mo1 OC2 . 2.274(4) yes Mo1 OC1 . 2.293(4) yes Mo1 Mo3 . 3.2994(9) yes Mo1 Mo2 . 3.3282(9) yes Mo1 K1 . 3.772(2) ? Mo1 K2 . 3.877(2) ? Mo2 OT10 . 1.712(5) yes Mo2 OT9 . 1.718(5) yes Mo2 OB6 7_556 1.902(5) yes Mo2 OB5 . 1.947(5) yes Mo2 OC2 . 2.274(4) yes Mo2 OC3 . 2.298(4) yes Mo2 Mo3 7_556 3.3045(9) yes Mo2 Mo3 . 5.7396(10) ? Mo3 OT11 . 1.709(5) yes Mo3 OT12 . 1.719(5) yes Mo3 OB4 . 1.929(5) yes Mo3 OB6 . 1.947(4) yes Mo3 OC3 7_556 2.290(4) yes Mo3 OC1 . 2.312(4) yes Mo3 K1 6 3.8387(19) ? K1 OW14 . 2.627(16) yes K1 OB6 6_556 2.690(5) yes K1 OT10 7_546 2.760(6) yes K1 ON16 5_657 2.786(8) yes K1 OT7 . 2.915(6) yes K1 OW14 2_656 3.100(19) yes K1 OT12 6_556 3.197(6) yes K1 OT8 . 3.205(6) yes K1 OW13 4_546 3.207(8) yes K1 Mo3 6_556 3.8387(19) ? K1 K2 6 4.480(3) ? K2 OW15 . 2.645(18) yes K2 OT7 6_556 2.781(6) yes K2 OB4 . 2.819(5) yes K2 ON16 . 2.826(7) yes K2 ON16 5_657 2.859(10) yes K2 ON17 5_657 2.888(2) yes K2 OT12 2_656 2.996(6) yes K2 OT12 6_556 3.075(7) yes K2 N 5_657 3.282(6) ? K2 OT8 . 3.301(6) ? K2 K2 5_657 3.700(5) ? OC3 Mo3 7_556 2.290(4) ? OB6 Mo2 7_556 1.902(5) ? OB6 K1 6 2.690(5) ? OT7 K2 6 2.781(6) ? OT10 K1 7_546 2.760(6) ? OT12 K2 2_656 2.996(6) ? OT12 K2 6 3.075(7) ? OT12 K1 6 3.197(6) ? OW13 K1 4_556 3.207(8) ? OW14 K1 2_656 3.100(19) ? ON16 N . 1.232(9) ? ON16 K1 5_657 2.786(8) ? ON16 K2 5_657 2.859(10) ? N ON17 . 1.239(15) yes ON17 K2 6_556 2.888(2) ? ON17 K2 5_657 2.888(2) ? N ON16 2_657 1.232(9) yes N K2 6_556 3.282(6) ? N K2 5_657 3.282(6) ?