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Sassolite |
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Gajhede M, Larsen S, Rettrup S |
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Acta Crystallographica B42 (1986) 545-552 |
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Electron density of orthoboric acid determined by X-ray diffraction at |
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105 K and ab initio calculations |
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Note: multipole refinement |
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Locality: synthetic |
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7.0187 7.035 6.3472 92.49 101.46 119.76 P-1 |
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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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B1 .64844 .42648 .26038 .010 .0087 .0079 .0156 .0050 .0048 .0034 |
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B2 .30894 .75823 .23940 .010 .0078 .0074 .0155 .0041 .0034 .0023 |
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O1 .42559 .30116 .26361 .123 .0083 .0094 .0223 .0050 .0058 .0041 |
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O2 .77245 .32657 .25137 .012 .0093 .0080 .0209 .0053 .0059 .0032 |
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O3 .74654 .65032 .26327 .014 .0111 .0079 .0264 .0056 .0085 .0057 |
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O4 .53531 .88530 .24873 .013 .0076 .0083 .0223 .0040 .0046 .0035 |
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O5 .21313 .53531 .24336 .012 .0089 .0073 .0211 .0041 .0053 .0036 |
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O6 .17974 .85407 .22874 .013 .0096 .0088 .0242 .0058 .0058 .0034 |
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H1 .3606 .3931 .2662 .013 |
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H2 .6848 .1714 .2582 .009 |
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H3 .9012 .7201 .2542 .016 |
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H4 .6106 .8022 .2631 .007 |
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H5 .058 .463 .2513 .019 |
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H6 .2619 1.013 .2362 .018 |
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