Adamantane-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: C10H16(CH4)5(H2O)34, T = 123 K
Locality: synthetic
_database_code_amcsd 0019152
12.3304 12.3304 9.9206 90 90 120 P6/mmm
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      1/3    2/3  .1382      .0280  .0263  .0263   .031  .0131      0      0
H1      1/3    2/3   .063  .50  .042
H2     .299   .597   .159  .50  .042
O2   .13016  .2603      0      .0281  .0255  .0271  .0322  .0135      0      0
H3     .059   .223      0  .50  .042
H4     .153   .307   .063  .50  .042
O3        0 .38760 .35997      .0272  .0261  .0259  .0298  .0130      0 -.0018
H5        0   .452   .359  .50  .041
H6     .058   .394   .333  .50  .041
H7        0   .381   .446  .50  .041
O4   .20945 .41890 .22274      .0279  .0258  .0266  .0316  .0133  .0001  .0001
H8     .243   .486   .204  .50  .042
H9     .148   .406   .268  .50  .042
H10    .188   .376   .161  .50  .042
C1       .5     .5      0  .92  .045   .049   .049   .042   .027      0      0
H11   .5198  .5739  .0582  .35  .068
C2      1/3    2/3     .5 .872  .058   .063   .063   .046  .0317      0      0
H12   .4006  .7338  .5564 .291  .086
C3    .0714  .1429     .5  .84  .083   .048   .041   .158  .0204      0      0
H13   .1165  .2331     .5  .84  .125
C4        0      0   .301  .48  .092   .060   .060    .16   .030      0      0
C5    .0619  .1237   .362 .451  .122   .115   .084   .157   .042  -.018  -.037