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American Mineralogist Crystal Structure Database

1 matching records for this search.

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


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