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Hydrate - propane |
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Rawn C J, Rondinone A J, Chakoumakos B C, Circone S, Stern L A, Kirby S H, Ishii Y |
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Canadian Journal of Physics 81 (2003) 431-438 |
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Neutron powder diffraction studies as a function of temperature of structure II |
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hydrate formed from propane |
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Sample: T = 12 K, C3H8*17D20 |
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_database_code_amcsd 0012175 |
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17.092 17.092 17.092 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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C10 .4182 .3313 .4203 .042 .0281 |
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C11 .3927 .4014 .3740 .042 .0281 |
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C12 .3181 .3922 .3307 .042 .0281 |
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H13 .470 .339 .452 .042 .0281 |
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H14 .367 .319 .462 .042 .0281 |
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H15 .419 .281 .381 .042 .0281 |
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H16 .389 .453 .413 .042 .0281 |
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H17 .440 .415 .332 .042 .0281 |
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H18 .271 .379 .373 .042 .0281 |
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H19 .323 .342 .291 .042 .0281 |
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H20 .303 .445 .297 .042 .0281 |
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O1 .1823 .1823 .3693 .0152 |
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O2 .2187 .2187 .2187 .0152 |
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O3 .125 .125 .125 .0152 |
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D4 -.0163 -.021 .149 .5 .042 |
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D5 .1453 .1453 .369 .5 .042 |
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D6 .192 .192 .316 .5 .042 |
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D7 .208 .208 .270 .5 .042 |
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D8 .160 .160 .160 .5 .042 |
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D9 .183 .183 .183 .5 .042 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 7 K, host lattice |
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Note: y(D7) corrected |
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_database_code_amcsd 0013155 |
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17.103 17.103 17.103 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0172 |
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O2 .2196 .2196 .2196 .0172 |
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O3 .1822 .1822 .3719 .0172 |
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D4 .1838 .1838 .1838 .5 .0148 |
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D5 .1618 .1618 .1618 .5 .0148 |
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D6 .2046 .2046 .2700 .5 .0148 |
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D7 .1969 .1969 .3133 .5 .0148 |
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D8 .1414 .1414 .3676 .5 .0148 |
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D9 -.1647 -.0210 .1483 .5 .0148 |
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| Download AMC data (View Text File)
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 75 K, host lattice |
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_database_code_amcsd 0013156 |
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17.109 17.109 17.109 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0152 |
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O2 .2187 .2187 .2187 .0152 |
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O3 .1821 .1821 .3720 .0152 |
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D4 .1859 .1859 .1859 .5 .0157 |
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D5 .1608 .1608 .1608 .5 .0157 |
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D6 .2051 .2051 .2689 .5 .0157 |
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D7 .1946 .1946 .3126 .5 .0157 |
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D8 .1421 .1421 .3687 .5 .0157 |
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D9 -.1624 -.0230 .1471 .5 .0157 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 140 K, host lattice |
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_database_code_amcsd 0013157 |
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17.150 17.150 17.150 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0232 |
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O2 .2186 .2186 .2186 .0232 |
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O3 .1798 .1798 .3713 .0232 |
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D4 .1862 .1862 .1862 .5 .0179 |
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D5 .1622 .1622 .1622 .5 .0179 |
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D6 .2069 .2069 .2690 .5 .0179 |
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D7 .1963 .1963 .3104 .5 .0179 |
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D8 .1417 .1417 .3702 .5 .0179 |
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D9 -.1685 -.0197 .1417 .5 .0179 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 205 K, host lattice |
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_database_code_amcsd 0013158 |
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17.198 17.198 17.198 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0303 |
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O2 .2207 .2207 .2207 .0303 |
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O3 .1817 .1817 .3734 .0303 |
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D4 .1862 .1862 .1862 .5 .0274 |
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D5 .1589 .1589 .1589 .5 .0274 |
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D6 .2041 .2041 .2718 .5 .0274 |
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D7 .1971 .1971 .3168 .5 .0274 |
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D8 .1424 .1424 .3669 .5 .0274 |
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D9 -.1677 -.0223 .1454 .5 .0274 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 265 K, host lattice |
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_database_code_amcsd 0013159 |
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17.262 17.262 17.262 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0404 |
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O2 .2213 .2213 .2213 .0404 |
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O3 .1795 .1795 .3732 .0404 |
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D4 .1873 .1873 .1873 .5 .0348 |
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D5 .1579 .1579 .1579 .5 .0348 |
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D6 .2047 .2047 .2741 .5 .0348 |
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D7 .1982 .1982 .3229 .5 .0348 |
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D8 .1425 .1425 .3626 .5 .0348 |
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D9 -.1710 -.0233 .1465 .5 .0348 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: cell T = 7 K, positions T = 5 K, guest molecule |
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Note: occupancies of C11 and H14 switched to reproduce reported formula |
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_database_code_amcsd 0013160 |
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17.103 17.103 17.103 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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C11 .4315 .375 .4036 1/12 |
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C12 .3681 .375 .4379 1/12 |
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H13 .4814 .4348 .4289 1/12 |
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H14 .4814 .3210 .4289 1/6 |
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H15 .3633 .3686 .4949 1/12 |
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H16 .3681 .4393 .4379 1/12 |
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O10 .4198 .375 .3302 1/12 |
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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
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