American Mineralogist Crystal Structure Database

5 matching records for this search.

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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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)
 
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: (CH4)8(H2O)46, T = 123 K
Locality: synthetic
_database_code_amcsd 0019155
11.877 11.877 11.877 90 90 90 Pm3n
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        0 .30860 .11683      .0291  .0304  .0287  .0281      0      0 -.0004
H1        0   .325   .051  .50  .044
H2     .051   .271   .134  .50  .044
H3        0   .360   .150  .50  .044
O2   .18345 .18345 .18345      .0286  .0286  .0286  .0286 -.0011 -.0011 -.0011
H4     .216   .216   .216  .50  .043
H5     .162   .128   .220  .50  .043
O3        0     .5    .25      .0292  .0274  .0274  .0328      0      0      0
H6        0   .447   .211  .50  .044
C1        0      0      0      .0518  .0518  .0518  .0518      0      0      0
H7        0   .049   .086  .33  .078
C2      .25     .5      0       .113   .080   .130   .130      0      0      0
H8    .2986     .5  .0687  .50  .170
H9    .2014     .5  .0687  .50  .170
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Acetylene-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: (C2H2)7.2(H2O)46, T = 143 K
Locality: synthetic
_database_code_amcsd 0019156
11.895 11.895 11.895 90 90 90 Pm3n
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        0 .30797 .11699      .0358  .0355  .0359  .0359      0      0 -.0001
H1        0   .322   .043  .50  .054
H2     .056   .274   .146  .50  .054
H3        0   .367   .154  .50  .054
O2   .18388 .18388 .18388      .0359  .0359  .0359  .0359  .0001  .0001  .0001
H4     .223   .223   .223  .50  .054
H5     .160   .126   .220  .50  .054
O3        0     .5    .25      .0364  .0367  .0367   .036      0      0      0
H6        0   .441   .201  .50  .055
C1        0      0  .0521  .08  .050
C2        0  .0335  .0400 .059  .050
C3     .259  .4512      0  .42  .096    .07   .093   .129   .041      0      0
C4    .2982     .5      0  .30   .23    .05    .42    .21      0      0      0
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: 5
View in amc, download in amc

Return to AMCSD Home Page