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Acetylene-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: (C2H2)7.2(H2O)46, T = 143 K |
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Locality: synthetic |
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_database_code_amcsd 0019156 |
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11.895 11.895 11.895 90 90 90 Pm3n |
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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 0 .30797 .11699 .0358 .0355 .0359 .0359 0 0 -.0001 |
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H1 0 .322 .043 .50 .054 |
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H2 .056 .274 .146 .50 .054 |
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H3 0 .367 .154 .50 .054 |
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O2 .18388 .18388 .18388 .0359 .0359 .0359 .0359 .0001 .0001 .0001 |
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H4 .223 .223 .223 .50 .054 |
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H5 .160 .126 .220 .50 .054 |
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O3 0 .5 .25 .0364 .0367 .0367 .036 0 0 0 |
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H6 0 .441 .201 .50 .055 |
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C1 0 0 .0521 .08 .050 |
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C2 0 .0335 .0400 .059 .050 |
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C3 .259 .4512 0 .42 .096 .07 .093 .129 .041 0 0 |
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C4 .2982 .5 0 .30 .23 .05 .42 .21 0 0 0 |
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| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink) |
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