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