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Rakovanite |
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Duraisamy T, Ramanan A, Vittal J J |
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Crystal Engineering 3 (2000) 237-250 |
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Novel self-assembled decavanadate clusters forming 1D molecular chains and |
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2D molecular arrays: [HMTA-H...H2O][HMTA-CH2OH][H3V10O28{Na(H2O)4}]*4H2O and |
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[Na2(H2O)10] [H3V10O28 {Na(H2O)2}]·3H2O |
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Locality: Synthetic |
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_database_code_amcsd 0018393 |
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12.0627 17.1745 18.2094 90 106.340 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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V1 .06648 -.12886 .10308 .0165 .0239 .0110 -.0008 .0012 -.0002 |
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V2 -.01350 -.12706 .24949 .0130 .0227 .0148 -.0011 .0029 .0006 |
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V3 .13058 -.21563 .39479 .0210 .0190 .0153 -.0023 .0062 .0028 |
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V4 .12477 -.03541 .39360 .0210 .0185 .0157 .0014 .0069 -.0024 |
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V5 .28563 -.03411 .10030 .0230 .0212 .0144 -.0009 .0061 .0036 |
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V6 .29433 -.21380 .10282 .0248 .0212 .0152 .0014 .0064 -.0030 |
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V7 .43409 -.12123 .24687 .0138 .0189 .0134 .0003 .0036 .0003 |
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V8 .35254 -.12237 .39303 .0152 .0190 .0105 .0005 .0014 -.0004 |
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V9 .21210 -.22024 .24858 .0161 .0126 .0125 -.0005 .0027 -.0001 |
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V10 .20660 -.02909 .24743 .0160 .0118 .0123 .0002 .0026 .0009 |
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O1 -.0686 -.13099 .05349 .055 .072 .068 -.004 .024 -.004 |
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O2 -.1452 -.12819 .19663 .041 .038 .036 .0040 .0054 .0048 |
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O3 .1058 -.28460 .44779 .044 .037 .048 -.0003 .0002 .0035 |
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O4 .0954 .03230 .44616 .0314 .0278 .0243 .0052 .0104 -.0065 |
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O5 .3110 .03434 .04752 .0346 .0309 .0269 -.0027 .0117 .0112 |
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O6 .3261 -.28208 .05169 .041 .032 .0262 .0058 .0101 -.0091 |
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O7 .5666 -.12015 .29933 .0167 .0291 .0238 .0006 .0029 -.0006 |
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O8 .4865 -.11944 .44376 .0175 .0293 .0185 .0005 -.0006 -.0004 |
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O9 .2436 -.12496 .18513 .0176 .0159 .012 -.0008 .0048 -.0008 |
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O10 .1734 -.12476 .31158 .0139 .0165 .0115 -.0009 .0028 .0007 |
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O11 .0567 -.19961 .18826 .0165 .0175 .0130 -.0034 .0022 -.0009 |
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O12 .0529 -.05496 .18689 .0142 .0179 .0140 .0010 .0026 .0005 |
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O13 -.0110 -.20522 .31901 .0185 .0221 .0178 -.0033 .0058 .0020 |
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O14 -.0160 -.04849 .31758 .0153 .0228 .0205 .0022 .0054 -.0015 |
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O15 .1006 -.12537 .44118 .0193 .0254 .0164 -.0001 .0073 .0002 |
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O16 .2912 -.20129 .43570 .0208 .0185 .0115 .0009 .0018 .0023 |
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O17 .1772 -.27918 .31403 .0208 .0173 .0170 -.0016 .0038 .0013 |
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O18 .2869 -.04385 .43422 .0196 .0189 .0160 -.0009 .0028 -.0026 |
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O19 .1683 .02974 .31132 .0207 .0150 .0184 .0013 .0057 -.0016 |
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O20 .3662 -.19488 .30973 .0161 .0145 .0129 .0002 .0016 .0005 |
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O21 .3619 -.05028 .30799 .0139 .0144 .0135 -.0021 .0038 -.0005 |
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O22 .4283 -.04405 .17769 .0171 .0201 .0181 -.0012 .0068 .0009 |
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O23 .4338 -.20077 .18013 .0197 .0211 .0176 .0035 .0057 -.0013 |
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O24 .3178 -.12430 .05524 .0248 .0271 .0159 .0004 .0087 .0007 |
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O25 .2406 .02986 .18197 .0206 .0169 .0187 -.0008 .0053 .0026 |
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O26 .1322 -.20516 .06076 .0238 .0241 .0142 -.0002 .0032 -.0041 |
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O27 .1276 -.04867 .06025 .0203 .0249 .0126 .0005 .0022 .0043 |
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O28 .2497 -.27936 .18481 .0218 .0177 .0175 -.0005 .0055 -.0015 |
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Na1 .28209 .12437 -.06493 .0322 .0548 .0275 .0030 .0112 .0052 |
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O29 .3863 .0314 -.1111 .037 .045 .049 .0035 .0235 .0077 |
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O30 .3742 .2149 -.1233 0 .031 .045 .042 -.0011 .0175 -.0074 |
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Na2 -.19280 .13969 .16890 0 .0280 .0316 .0286 .0045 .0095 -.0021 |
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Na3 -.31026 .10681 .32565 0 .0279 .0370 .0262 .0050 .0072 -.0029 |
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O31 -.1380 .2466 .0975 0 .050 .035 .033 -.0134 .0060 -.0057 |
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O32 -.1070 .0520 .10114 0 .049 .040 .0189 .0189 .0040 .0000 |
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O33 -.3830 .1296 .0774 0 .039 .057 .0274 .0113 .0153 .003 |
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O34 -.0059 .1489 .2553 0 .035 .031 .064 .0076 -.0120 -.0122 |
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O35 -.2771 .2182 .2427 0 .030 .043 .040 .0144 .0018 -.0138 |
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O36 -.2295 .0295 .2480 0 .036 .034 .036 .0098 .0068 -.0048 |
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O37 -.1200 .1238 .40460 0 .0286 .059 .0284 .0112 .0093 .000 |
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O38 -.5040 .1019 .2517 0 .037 .028 .046 .0046 -.0085 -.0070 |
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O39 -.3414 .0026 .4099 0 .059 .049 .024 -.022 .0086 -.0094 |
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O40 -.3786 .1956 .4017 0 .054 .042 .024 .0214 .0024 -.0022 |
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H1 .3927 -.0122 -.0970 .071 |
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H2 .4399 .0416 -.1252 .071 |
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H3 .3851 .2588 -.1106 .071 |
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H4 .4303 .2003 -.1336 .071 |
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H5 -.1204 .2321 .0616 .071 |
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H6 -.0975 .2833 .1122 .071 |
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H7 -.0716 .0172 .1246 .071 |
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H8 -.1167 .0422 .0578 .071 |
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H9 -.3770 .1348 .0357 .071 |
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H10 -.4339 .1574 .0803 .071 |
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H11 .0498 .1234 .2650 .071 |
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H12 .0063 .1844 .2830 .071 |
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H13 -.3385 .2338 .2287 .071 |
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H14 -.2349 .2462 .2693 .071 |
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H15 -.1734 .0056 .2645 .071 |
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H16 -.2761 .0012 .2221 .071 |
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H17 -.1065 .1204 .4495 .071 |
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H18 -.0647 .1176 .3926 .071 |
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H19 -.5293 .1380 .2273 .071 |
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H20 -.5170 .0641 .2280 .071 |
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H21 -.3301 .0140 .4522 .071 |
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H22 -.3962 -.0235 .3976 .071 |
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H23 -.4124 .2298 .3796 .071 |
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H24 -.3442 .2063 .4422 .071 |
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O41 .1725 .1293 .5924 .0633 |
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H25 .2191 .1644 .5961 .071 |
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H26 .2083 .0902 .5948 .071 |
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O42 .0916 .1542 .1095 .0395 |
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H27 .1514 .1284 .1242 .071 |
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H28 .0943 .1717 .0684 .071 |
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O43 .0938 -.3992 .1083 .0457 |
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H29 .1489 -.3714 .1288 .071 |
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H30 .1044 -.4404 .1304 .071 |
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