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Propane-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: (C3H8)8(H2O)136, T = 123 K |
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Locality: synthetic |
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_database_code_amcsd 0019153 |
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17.175 17.175 17.175 90 90 90 Fd-3m |
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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 .375 .375 .375 .0324 .0324 .0324 .0324 0 0 0 |
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H1 .346 .346 .346 .50 .049 |
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O2 .28279 .28279 .28279 .0319 .0319 .0319 .0319 -.0001 -.0001 -.0001 |
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H2 .310 .310 .310 .50 .048 |
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H3 .2909 .2909 .236 .50 .048 |
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O3 .31764 .31764 .12967 .0307 .0302 .0302 .0317 .0016 -.0006 -.0006 |
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H4 .3089 .3089 .176 .50 .046 |
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H5 .3341 .2801 .1082 .50 .046 |
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H6 .3510 .3510 .129 .50 .046 |
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C1 .160 .160 .160 .39 .17 .17 .17 .17 0 0 0 |
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C2 .0831 .0831 .0831 .35 .25 .25 .25 .25 -.09 -.09 -.09 |
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C3 .125 .125 .030 .04 .23 .3 .3 .02 -.3 0 0 |
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H10 .125 .125 .125 6 .5 |
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View JMOL 3-D Structure (permalink) |
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