American Mineralogist Crystal Structure Database

1 matching records for this search.

Abelsonite
Download hom/abelsonite.pdf
Hummer D R, Noll B C, Hazen R M, Downs R T
 
American Mineralogist 102 (2017) 1129-1132
Crystal structure of abelsonite, the only known crystalline geoporphyrin
Note: T = 100 K
Locality: Green River formation, Uintah County, Utah, USA
_database_code_amcsd 0020838
8.4416 10.8919 7.2749 90.465 113.158 78.080 P-1
atom     x     y     z  Uiso  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ni      .5    .5    .5 .0445  .93  .0268  .0813  .0345 -.0229 -.0165  .0126
Fe      .5    .5    .5 .0445  .05  .0268  .0813  .0345 -.0229 -.0165  .0126
Cr      .5    .5    .5 .0445  .02  .0268  .0813  .0345 -.0229 -.0165  .0126
N1   .6443 .6220 .5051 .0506       .0427  .0856  .0423 -.0330  .0276 -.0145
N2   .4250 .5918 .6893 .0474       .0254  .0832  .0385 -.0181  .0149 -.0120
C1   .7537 .6235 .4030 .0581       .0625   .085  .0592 -.0461  .0439 -.0227
C2   .8650 .7047 .4766 .0284 .378   .013   .035   .031  -.001   .006   .002
C3   .8030 .7754 .6030 .0392   .5   .025   .054   .040  -.012   .013  -.008
C4   .6804 .7115 .6304  .036   .5   .020   .050   .034  -.005   .009  -.001
C5   .5907 .7476  .753  .042   .5   .028   .053   .045  -.006   .015  -.007
C11  .0013 .7364 .4079  .036 .378   .026   .041   .042  -.011   .015  -.002
C12  .9157 .8402 .2374  .054 .378   .051   .071   .044  -.026   .018   .003
C13  .8520 .8926 .6995  .053   .5   .042   .063   .062  -.024   .024  -.021
C15  .1597 .6141 .9728  .049   .5   .041   .054   .067  -.014   .037  -.010
C16  .1160 .4961 .8515 .0616   .5   .064   .071   .085  -.034   .058  -.025
C6   .4658 .6994 .7770 .0505       .0352   .091  .0367 -.0315  .0175 -.0183
C7   .3796 .7354 .9134 .0497       .0401   .080  .0411 -.0285  .0221 -.0160
C8   .2847 .6483 .9057 .0460       .0340  .0663  .0486 -.0184  .0245 -.0143
C9   .3137 .5612 .7692 .0483       .0296  .0740  .0466 -.0152  .0192 -.0133
C10  .2280 .4642 .7277 .0566       .0482   .089  .0562 -.0305  .0380 -.0147
C14  .3975 .8462 .0357 .0655        .073   .096  .0571  -.052  .0417 -.0300
C2'   .816 .7507  .437  .066   .5   .093   .076   .075  -.058   .063  -.029
C3'   .751  .804  .552  .054 .277   .062   .072   .047  -.035   .031  -.012
C4'  .6330 .7453 .5908  .046   .5   .036   .085   .029  -.031   .015  -.007
C5'  .5548 .7837  .724  .051   .5   .054   .085   .033  -.041   .025  -.020
C11' .9529 .7716 .3585  .065   .5   .067   .086   .071  -.047   .043  -.017
C13'  .800  .923  .642  .053 .277   .070   .073   .048  -.037   .047  -.017
C14'  .730 .0224  .543  .067 .277   .104   .060   .056  -.040   .040  -.020
C15'  .177 .6322 .0340  .054   .5   .059   .066   .059  -.027   .042  -.014
C2"   .801  .732  .407  .050 .122   .062   .071   .048  -.036   .045  -.017
C11"  .855  .805  .270  .028 .122   .022   .037   .040  -.014   .023  -.003
C12"  .055  .780  .355  .047 .122   .032   .061   .054  -.018   .022   .010
C3"   .731 .8328  .540  .049 .223   .064   .063   .043  -.029   .040  -.008
C13"  .744 .9651  .604  .055 .223   .055   .059   .052  -.015   .022  -.006
C14" .9138 .9606 .8025  .042 .223   .052   .043   .043  -.020  -.020  -.011
H5   .6222 .8161 .8303   .05   .5
H11A .0574 .6602 .3623  .043 .378
H11B .0946 .7641  .522  .043 .378
H12A .8251  .812 .1235   .08 .378
H12B .0058 .8594  .196   .08 .378
H12C .8611 .9158  .283   .08 .378
H13A .9661 .8996 .7002  .079   .5
H13B .8606  .888 .8377  .079   .5
H13C .7612 .9666 .6235  .079   .5
H15A  .053 .6828 .9382  .059   .5
H15B .2126 .5917 .1193  .059   .5
H16A   .14 .4229 .9459  .074   .5
H16B .9891  .514  .761  .074   .5
H10  .1518 .4573 .7927  .068   .5
H14A .4755  .892 .0088  .098   .5
H14B .2809 .9021 .0002  .098   .5
H14C .4477 .8174 .1784  .098   .5
H14D .3272  .849 .1161  .098   .5
H14E .5219 .8389 .1248  .098   .5
H14F .3551 .9236 .9465  .098   .5
H5'    .56 .8631 .7785  .061   .5
H11D .8969  .787 .2121  .097   .5
H11E .0496 .6967  .396  .097   .5
H11F .9997 .8445 .4171  .097   .5
H13D  .777 .9297 .7659   .08 .277
H13E .9291 .9125 .6843   .08 .277
H14G .7523 .0196 .4211  .101 .277
H14H  .777   .09 .6212  .101 .277
H14I .6019 .0384 .5071  .101 .277
H15D .0519 .6417 .9453   .08   .5
H15E .1891 .6964 .1307   .08   .5
H15F .2222 .5483 .1059   .08   .5
H11G .8088 .7777 .1322  .034 .122
H11H .8049 .8966 .2636  .034 .122
H12D .0986 .8158 .4848   .07 .122
H12E .0924 .8187 .2621   .07 .122
H12F .1035 .6889 .3729   .07 .122
H13F .6374 .0052 .6265  .066 .223
H13G .7494 .0165 .4958  .066 .223
H14J .9017 .9186 .9133  .063 .223
H14K .9272 .0466 .8334  .063 .223
H14L .0182 .9138  .784  .063 .223
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