American Mineralogist Crystal Structure Database

1 matching records for this search.

Propane-ethanol-methane-hydrate
 
Kirchner M T, Boese R, Billups W E, Norman L R
 
Journal of the American Chemical Society 126 (2004) 9407-9412
Gas hydrate single-crystal structure analyses
Sample: (C3H8)8(CH4)14.9(H2O)136, T = 163 K
Locality: synthetic
_database_code_amcsd 0019154
17.1925 17.1925 17.1925 90 90 90 Fd-3m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1     .375   .375   .375      .0359  .0359  .0359  .0359      0      0      0
H1    .3486  .3486  .3486  .50  .054
O2   .28272 .28272 .28272      .0370  .0370  .0370  .0370  .0011  .0011  .0011
H2    .3171  .3171  .3171  .50  .056
H3    .2919  .2919  .2409  .50  .056
O3   .31760 .31760 .12957      .0366  .0361  .0361  .0376  .0029 -.0006 -.0006
H4    .3064  .3064   .179  .50  .055
H5    .3339  .2815  .1081  .50  .055
H6    .3514  .3514  .1293  .50  .055
C1    .1681  .1681  .1681  .62   .31    .31    .31    .31   -.07   -.07   -.07
C2    .0797  .0797  .0797  .44   .27    .27    .27    .27   -.09   -.09   -.09
C3     .125   .125   .125  .86   .18    .18    .18    .18      0      0      0
C4      .25    .25     .5 .925 .0544  .0544  .0544  .0544 -.0042  .0042  .0042
H11   .2168  .2168  .5332  .44  .050
H12   .1973  .2326   .480 .260  .050
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 1
View in amc, download in amc

Return to AMCSD Home Page