American Mineralogist Crystal Structure Database

6 matching records for this search.

Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 7 K, host lattice
Note: y(D7) corrected
_database_code_amcsd 0013155
17.103 17.103 17.103 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0172
O2    .2196  .2196 .2196     .0172
O3    .1822  .1822 .3719     .0172
D4    .1838  .1838 .1838  .5 .0148
D5    .1618  .1618 .1618  .5 .0148
D6    .2046  .2046 .2700  .5 .0148
D7    .1969  .1969 .3133  .5 .0148
D8    .1414  .1414 .3676  .5 .0148
D9   -.1647 -.0210 .1483  .5 .0148
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View JMOL 3-D Structure (permalink)
 
Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 75 K, host lattice
_database_code_amcsd 0013156
17.109 17.109 17.109 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0152
O2    .2187  .2187 .2187     .0152
O3    .1821  .1821 .3720     .0152
D4    .1859  .1859 .1859  .5 .0157
D5    .1608  .1608 .1608  .5 .0157
D6    .2051  .2051 .2689  .5 .0157
D7    .1946  .1946 .3126  .5 .0157
D8    .1421  .1421 .3687  .5 .0157
D9   -.1624 -.0230 .1471  .5 .0157
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 140 K, host lattice
_database_code_amcsd 0013157
17.150 17.150 17.150 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0232
O2    .2186  .2186 .2186     .0232
O3    .1798  .1798 .3713     .0232
D4    .1862  .1862 .1862  .5 .0179
D5    .1622  .1622 .1622  .5 .0179
D6    .2069  .2069 .2690  .5 .0179
D7    .1963  .1963 .3104  .5 .0179
D8    .1417  .1417 .3702  .5 .0179
D9   -.1685 -.0197 .1417  .5 .0179
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 205 K, host lattice
_database_code_amcsd 0013158
17.198 17.198 17.198 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0303
O2    .2207  .2207 .2207     .0303
O3    .1817  .1817 .3734     .0303
D4    .1862  .1862 .1862  .5 .0274
D5    .1589  .1589 .1589  .5 .0274
D6    .2041  .2041 .2718  .5 .0274
D7    .1971  .1971 .3168  .5 .0274
D8    .1424  .1424 .3669  .5 .0274
D9   -.1677 -.0223 .1454  .5 .0274
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 265 K, host lattice
_database_code_amcsd 0013159
17.262 17.262 17.262 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0404
O2    .2213  .2213 .2213     .0404
O3    .1795  .1795 .3732     .0404
D4    .1873  .1873 .1873  .5 .0348
D5    .1579  .1579 .1579  .5 .0348
D6    .2047  .2047 .2741  .5 .0348
D7    .1982  .1982 .3229  .5 .0348
D8    .1425  .1425 .3626  .5 .0348
D9   -.1710 -.0233 .1465  .5 .0348
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: cell T = 7 K, positions T = 5 K, guest molecule
Note: occupancies of C11 and H14 switched to reproduce reported formula
_database_code_amcsd 0013160
17.103 17.103 17.103 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ
C11  .4315  .375 .4036 1/12
C12  .3681  .375 .4379 1/12
H13  .4814 .4348 .4289 1/12
H14  .4814 .3210 .4289  1/6
H15  .3633 .3686 .4949 1/12
H16  .3681 .4393 .4379 1/12
O10  .4198  .375 .3302 1/12
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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Total number of retrieved datasets: 6
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