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Adamantane-methane-hydrate |
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Kirchner M T, Boese R, Billups W E, Norman L R |
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Journal of the American Chemical Society 126 (2004) 9407-9412 |
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Gas hydrate single-crystal structure analyses |
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Sample: C10H16(CH4)5(H2O)34, T = 123 K |
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Locality: synthetic |
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_database_code_amcsd 0019152 |
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12.3304 12.3304 9.9206 90 90 120 P6/mmm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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O1 1/3 2/3 .1382 .0280 .0263 .0263 .031 .0131 0 0 |
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H1 1/3 2/3 .063 .50 .042 |
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H2 .299 .597 .159 .50 .042 |
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O2 .13016 .2603 0 .0281 .0255 .0271 .0322 .0135 0 0 |
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H3 .059 .223 0 .50 .042 |
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H4 .153 .307 .063 .50 .042 |
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O3 0 .38760 .35997 .0272 .0261 .0259 .0298 .0130 0 -.0018 |
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H5 0 .452 .359 .50 .041 |
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H6 .058 .394 .333 .50 .041 |
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H7 0 .381 .446 .50 .041 |
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O4 .20945 .41890 .22274 .0279 .0258 .0266 .0316 .0133 .0001 .0001 |
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H8 .243 .486 .204 .50 .042 |
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H9 .148 .406 .268 .50 .042 |
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H10 .188 .376 .161 .50 .042 |
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C1 .5 .5 0 .92 .045 .049 .049 .042 .027 0 0 |
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H11 .5198 .5739 .0582 .35 .068 |
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C2 1/3 2/3 .5 .872 .058 .063 .063 .046 .0317 0 0 |
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H12 .4006 .7338 .5564 .291 .086 |
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C3 .0714 .1429 .5 .84 .083 .048 .041 .158 .0204 0 0 |
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H13 .1165 .2331 .5 .84 .125 |
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C4 0 0 .301 .48 .092 .060 .060 .16 .030 0 0 |
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C5 .0619 .1237 .362 .451 .122 .115 .084 .157 .042 -.018 -.037 |
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View JMOL 3-D Structure (permalink)
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