data_2012529 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m92 _journal_page_last m94 _publ_section_title ; New girdle-like 18-Mo polyanions linked into chains ; loop_ _publ_author_name 'Liu, Guang' 'Zhang, Shi-Wei' _chemical_formula_sum 'C8 H97 Mo18 N4 Na7 O100' _chemical_formula_weight 3737.75 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.913(2) _cell_length_b 15.027(3) _cell_length_c 15.466(3) _cell_angle_alpha 114.37(3) _cell_angle_beta 99.00(3) _cell_angle_gamma 99.17(3) _cell_volume 2412.6(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.573 _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_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 Mo1 .45544(7) .20523(6) .41646(6) .0200(2) Uani d . 1 . . Mo Mo2 .34451(7) .23688(6) .27704(6) .0194(2) Uani d . 1 . . Mo Mo3 .39151(7) .48204(6) .24202(6) .0192(2) Uani d . 1 . . Mo Mo4 .54359(7) .65407(6) .34949(6) .0202(2) Uani d . 1 . . Mo Mo5 .18376(7) .20589(6) .44240(6) .0229(2) Uani d . 1 . . Mo Mo6 .04084(7) .23893(6) .26445(6) .0227(2) Uani d . 1 . . Mo Mo7 .08759(7) .47684(6) .23182(6) .0223(2) Uani d . 1 . . Mo Mo8 .27859(8) .69214(6) .37146(6) .0230(2) Uani d . 1 . . Mo Mo9 .19091(8) .27778(6) .11418(6) .0227(2) Uani d . 1 . . Mo Na1 .5000 .5000 .5000 .0234(11) Uani d S 1 . . Na Na2 .0193(4) .6066(4) .4837(3) .0364(10) Uani d . 1 . . Na Na3 -.1946(6) .3886(5) .0111(4) .0639(16) Uani d . 1 . . Na Na4 -.0920(7) .1558(5) -.1174(5) .081(2) Uani d . 1 . . Na O1 .2953(6) .1412(5) .3319(5) .0214(14) Uani d . 1 . . O O2 .3409(6) .3537(5) .2465(5) .0199(14) Uani d . 1 . . O O3 .5696(6) .2914(5) .5514(5) .0201(14) Uani d . 1 . . O O4 .2157(5) .3017(5) .3682(5) .0193(14) Uani d . 1 . . O O5 .3897(6) .6234(5) .2605(5) .0246(15) Uani d . 1 . . O O6 .3450(5) .2730(5) .5125(5) .0205(14) Uani d . 1 . . O O7 .2234(6) .4220(5) .1462(5) .0218(14) Uani d . 1 . . O O8 .0921(6) .3446(5) .2281(5) .0243(15) Uani d . 1 . . O O9 .2608(6) .5299(5) .3369(5) .0198(14) Uani d . 1 . . O O10 .5069(6) .5307(5) .3633(5) .0201(14) Uani d . 1 . . O O11 .4717(6) .3238(5) .3922(5) .0211(14) Uani d . 1 . . O O12 .1759(6) .1899(5) .1787(5) .0203(14) Uani d . 1 . . O O13 .0662(7) .1454(5) .3186(5) .0295(16) Uani d . 1 . . O O14 .1575(6) .6113(5) .2512(5) .0246(15) Uani d . 1 . . O O15 -.0668(7) .1576(6) .1627(6) .039(2) Uani d . 1 . . O O16 .5455(6) .1385(5) .3588(5) .0282(16) Uani d . 1 . . O O17 .4089(7) .1694(6) .1909(5) .0343(18) Uani d . 1 . . O O18 .0072(7) .5069(6) .3169(6) .0348(18) Uani d . 1 . . O O19 .1131(7) .2829(6) .5172(6) .0336(17) Uani d . 1 . . O O20 .1972(7) .7089(6) .4563(6) .0356(18) Uani d . 1 . . O O21 -.0093(7) .4395(6) .1229(5) .0349(18) Uani d . 1 . . O O22 .4623(7) .4430(6) .1519(5) .0342(18) Uani d . 1 . . O O23 .0584(7) .2315(6) .0302(5) .0371(19) Uani d . 1 . . O O24 .1623(8) .0999(6) .4621(6) .042(2) Uani d . 1 . . O O25 -.0326(7) .3065(6) .3456(6) .0335(17) Uani d . 1 . . O O26 .3000(8) .8011(6) .3580(6) .041(2) Uani d . 1 . . O O27 .6462(7) .6394(6) .2828(6) .0339(17) Uani d . 1 . . O O28 .2882(7) .2366(6) .0439(6) .0365(18) Uani d . 1 . . O O29 .5689(6) .8066(5) .3650(5) .0247(15) Uani d . 1 . . O O30 .4198(6) .0970(5) .4743(5) .0260(15) Uani d . 1 . . O C1 .4089(9) .1115(8) .5588(8) .025(2) Uani d . 1 . . C C2 .3630(11) .0183(8) .5699(8) .033(3) Uani d . 1 . . C H2A .2896 -.0204 .5212 .080 Uiso calc R 1 . . H H2B .4187 -.0233 .5580 .080 Uiso calc R 1 . . H N1 .3437(10) .0431(7) .6682(8) .044(3) Uani d . 1 . . N O31 .6987(6) .5019(5) .5047(5) .0257(15) Uani d . 1 . . O O32 .1356(7) .5209(6) .5371(6) .0354(18) Uani d . 1 . . O C3 .7563(9) .4678(8) .4436(7) .025(2) Uani d . 1 . . C C4 .6899(11) .4069(13) .3367(8) .057(4) Uani d . 1 . . C H3 .6299 .3511 .3303 .080 Uiso calc R 1 . . H H4 .6508 .4493 .3161 .080 Uiso calc R 1 . . H N2 .7656(8) .3674(8) .2725(7) .039(2) Uani d . 1 . . N OW1 -.0816(10) .3236(9) -.1116(8) .067(3) Uani d . 1 . . O OW2 -.1966(11) .2371(10) .0303(11) .082(4) Uani d . 1 . . O OW3 -.1612(10) .5559(8) .0221(8) .063(3) Uani d . 1 . . O OW4 -.3741(11) .3253(10) -.1074(9) .076(3) Uani d . 1 . . O OW5 -.2671(13) .4722(11) .1542(11) .098(4) Uiso d . 1 . . O OW6 -.1303(18) .0181(10) -.0618(12) .128(7) Uani d . 1 . . O OW7 -.2476(13) .0742(11) -.2612(11) .097(4) Uiso d . 1 . . O OW8 .0365(15) .0607(13) -.1996(13) .118(5) Uiso d . 1 . . O OW9 .8268(11) 1.1280(9) .3740(10) .091(4) Uani d . 1 . . O OW10 -.3233(13) .1564(11) .2121(12) .098(4) Uani d . 1 . . O OW11 .5499(15) .2530(15) .0782(15) .126(6) Uani d . 1 . . O OW12 .4416(16) .8863(12) .1906(12) .121(6) Uani d . 1 . . O OW13 .085(2) .3152(18) .7134(15) .154(8) Uani d . 1 . . O OW14 .624(3) .663(2) .074(2) .161(11) Uiso d P .75 . . O OW15 .533(5) .561(4) .035(4) .089(15) Uiso d P .25 . . O OW16 .204(2) .181(2) .744(2) .204(11) Uiso d . 1 . . O OW17 .400(3) .950(3) .035(3) .270(16) Uiso d . 1 . . O OW18 .272(3) .049(3) -.121(3) .269(16) Uiso d . 1 . . O OW19 -.039(5) .106(4) .579(4) .42(3) Uiso 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 Mo1 .0232(5) .0173(4) .0168(4) .0034(3) .0015(3) .0068(3) Mo2 .0218(4) .0172(4) .0160(4) .0032(3) .0016(3) .0062(3) Mo3 .0216(4) .0196(4) .0147(4) .0036(3) .0018(3) .0075(3) Mo4 .0221(4) .0196(4) .0167(4) .0024(3) .0021(3) .0080(3) Mo5 .0217(5) .0241(4) .0213(4) .0014(3) .0021(3) .0114(4) Mo6 .0195(4) .0252(5) .0188(4) .0011(3) .0004(3) .0086(4) Mo7 .0207(4) .0242(5) .0181(4) .0044(3) -.0001(3) .0078(3) Mo8 .0235(5) .0206(4) .0207(4) .0059(3) -.0002(3) .0072(3) Mo9 .0266(5) .0222(4) .0132(4) .0031(3) .0002(3) .0050(3) Na1 .024(3) .027(3) .020(3) .006(2) .006(2) .011(2) Na2 .031(2) .043(3) .029(2) .010(2) .0078(19) .010(2) Na3 .065(4) .068(4) .052(3) .010(3) -.004(3) .029(3) Na4 .081(5) .064(4) .062(4) .004(3) -.016(4) .011(3) O1 .017(3) .018(3) .024(4) -.001(3) -.002(3) .009(3) O2 .018(3) .018(3) .026(4) -.004(3) .005(3) .015(3) O3 .019(3) .022(3) .021(3) .009(3) .006(3) .010(3) O4 .013(3) .020(3) .023(3) -.001(3) .005(3) .010(3) O5 .031(4) .023(4) .017(3) .011(3) -.003(3) .007(3) O6 .015(3) .024(3) .020(3) .003(3) .003(3) .009(3) O7 .019(3) .020(3) .018(3) -.002(3) -.004(3) .005(3) O8 .032(4) .021(3) .019(3) .008(3) .004(3) .009(3) O9 .021(3) .015(3) .019(3) -.001(3) -.001(3) .007(3) O10 .021(3) .017(3) .021(3) -.008(3) .006(3) .012(3) O11 .027(4) .018(3) .017(3) -.002(3) .004(3) .010(3) O12 .019(3) .022(3) .019(3) .001(3) .004(3) .010(3) O13 .039(4) .022(4) .018(4) .000(3) -.004(3) .007(3) O14 .026(4) .023(4) .025(4) .004(3) .002(3) .013(3) O15 .027(4) .042(5) .031(4) -.006(3) -.008(3) .009(4) O16 .029(4) .028(4) .032(4) .012(3) .009(3) .016(3) O17 .039(4) .032(4) .024(4) .010(3) .006(3) .005(3) O18 .038(4) .035(4) .029(4) .008(3) .012(3) .012(3) O19 .027(4) .044(5) .036(4) .011(3) .014(3) .020(4) O20 .033(4) .036(4) .029(4) .010(3) .003(3) .007(3) O21 .036(4) .038(4) .023(4) .001(3) -.006(3) .013(3) O22 .047(5) .027(4) .022(4) .006(3) .008(3) .006(3) O23 .038(5) .039(4) .021(4) .004(4) -.007(3) .007(3) O24 .044(5) .042(5) .043(5) .006(4) .004(4) .026(4) O25 .034(4) .042(4) .028(4) .012(3) .011(3) .017(4) O26 .046(5) .031(4) .039(5) .013(4) -.006(4) .011(4) O27 .038(4) .035(4) .028(4) .005(3) .010(3) .014(3) O28 .045(5) .037(4) .025(4) .013(4) .010(4) .010(3) O29 .028(4) .014(3) .033(4) -.007(3) .004(3) .016(3) O30 .023(4) .023(4) .032(4) .004(3) .008(3) .013(3) C1 .024(5) .025(5) .028(6) .008(4) .000(4) .014(5) C2 .047(7) .027(6) .038(6) .015(5) .014(5) .023(5) N1 .069(8) .033(5) .037(6) .001(5) .019(5) .023(5) O31 .023(4) .034(4) .017(3) .008(3) .004(3) .009(3) O32 .029(4) .042(5) .031(4) .013(3) .009(3) .010(4) C3 .022(5) .030(5) .020(5) .004(4) .004(4) .011(4) C4 .024(6) .102(12) .019(6) .018(7) .010(5) .001(7) N2 .025(5) .061(7) .023(5) .017(5) .009(4) .008(5) OW1 .077(8) .075(7) .050(6) .012(6) .004(5) .035(6) OW2 .063(8) .079(8) .112(11) .009(6) .004(7) .059(8) OW3 .082(8) .068(7) .049(6) .019(6) .009(5) .037(5) OW4 .081(8) .086(8) .060(7) .006(7) .002(6) .044(7) OW6 .194(19) .055(8) .089(11) -.003(10) .022(12) .004(7) OW9 .074(8) .064(8) .092(9) -.018(6) .038(7) .001(7) OW10 .096(10) .096(10) .122(12) .030(8) .043(9) .058(9) OW11 .097(12) .141(15) .164(17) .046(11) .041(12) .082(14) OW12 .131(14) .094(11) .109(12) .017(10) -.026(10) .042(10) OW13 .18(2) .21(2) .140(17) .092(18) .082(16) .116(17) 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 Mo1 O16 . 1.691(7) y Mo1 O11 . 1.954(6) y Mo1 O1 . 1.967(6) y Mo1 O3 . 2.050(7) y Mo1 O30 . 2.173(7) y Mo1 O6 . 2.182(7) y Mo1 Mo2 . 2.6033(13) y Mo2 O17 . 1.687(8) y Mo2 O11 . 1.943(7) y Mo2 O2 . 2.001(6) y Mo2 O1 . 2.006(7) y Mo2 O12 . 2.134(7) y Mo2 O4 . 2.305(6) y Mo2 Mo9 . 3.2038(15) y Mo3 O22 . 1.687(8) y Mo3 O10 . 1.920(7) y Mo3 O2 . 1.960(6) y Mo3 O5 . 2.028(7) y Mo3 O7 . 2.101(6) y Mo3 O9 . 2.301(7) y Mo3 Mo4 . 2.5974(18) y Mo3 Mo9 . 3.196(2) ? Mo4 O27 . 1.703(8) y Mo4 O10 . 1.943(6) y Mo4 O5 . 1.971(7) y Mo4 O6 2_666 2.059(7) y Mo4 O29 . 2.169(6) y Mo4 O3 2_666 2.191(6) y Mo5 O19 . 1.701(8) y Mo5 O24 . 1.728(8) y Mo5 O6 . 1.927(6) y Mo5 O13 . 1.942(7) y Mo5 O4 . 2.205(6) y Mo5 O1 . 2.320(7) y Mo6 O15 . 1.702(7) y Mo6 O25 . 1.717(8) y Mo6 O8 . 1.936(7) y Mo6 O13 . 1.949(7) y Mo6 O4 . 2.209(6) y Mo6 O12 . 2.264(7) y Mo7 O21 . 1.700(7) y Mo7 O18 . 1.701(8) y Mo7 O14 . 1.937(7) y Mo7 O8 . 1.973(7) y Mo7 O9 . 2.211(6) y Mo7 O7 . 2.291(7) y Mo8 O20 . 1.711(8) y Mo8 O26 . 1.719(8) y Mo8 O3 2_666 1.922(7) y Mo8 O14 . 1.938(7) y Mo8 O9 . 2.236(6) y Mo8 O5 . 2.333(7) y Mo9 O23 . 1.710(8) y Mo9 O28 . 1.725(8) y Mo9 O12 . 1.960(6) y Mo9 O7 . 1.969(7) y Mo9 O2 . 2.228(7) y Mo9 O8 . 2.250(7) y Na1 O31 2_666 2.352(7) ? Na1 O31 . 2.352(7) ? Na1 O10 2_666 2.352(6) ? Na1 O10 . 2.352(6) ? Na1 O11 2_666 2.409(7) ? Na1 O11 . 2.409(7) ? Na2 O32 . 2.313(9) ? Na2 O32 2_566 2.315(9) ? Na2 O18 . 2.354(9) ? Na2 O25 2_566 2.379(9) ? Na2 O19 2_566 2.469(9) ? Na2 O20 . 2.611(9) ? Na2 Na2 2_566 3.416(10) ? Na3 OW4 . 2.350(13) ? Na3 O21 . 2.371(9) ? Na3 OW2 . 2.411(13) ? Na3 OW3 . 2.412(12) ? Na3 OW5 . 2.424(17) ? Na3 OW1 . 2.461(14) ? Na3 Na4 . 3.750(10) ? Na4 OW7 . 2.371(17) ? Na4 O23 . 2.376(10) ? Na4 OW8 . 2.409(19) ? Na4 OW1 . 2.469(14) ? Na4 OW6 . 2.554(19) ? Na4 OW2 . 2.709(17) ? O3 Mo8 2_666 1.922(6) ? O3 Mo4 2_666 2.191(6) ? O6 Mo4 2_666 2.059(7) ? O19 Na2 2_566 2.469(9) ? O25 Na2 2_566 2.379(9) ? O29 C1 2_666 1.255(12) ? O30 C1 . 1.266(12) ? C1 O29 2_666 1.255(12) ? C1 C2 . 1.507(14) ? C2 N1 . 1.474(15) ? C2 H2A . .9700 ? C2 H2B . .9700 ? O31 C3 . 1.242(12) ? O32 C3 2_666 1.243(12) ? O32 Na2 2_566 2.315(9) ? C3 O32 2_666 1.243(12) ? C3 C4 . 1.519(15) ? C4 N2 . 1.456(14) ? C4 N2 . 1.456(14) ? C4 H3 . .9700 ? C4 H4 . .9700 ? OW14 OW15 . 1.54(6) ? OW15 OW15 2_665 1.67(11) ?