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Flagstaffite |
 |
Marsh E R, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space group changes |
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Locality: Chia-Yi, Taiwan |
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_database_code_amcsd 0009811 |
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18.421 22.791 10.912 90 90 90 Fdd2 |
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atom x y z Uiso |
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C1 -.0237 .2863 .0306 .0395 |
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C2 .0237 .2194 .0150 .0431 |
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C3 .0529 .1958 .0028 .0450 |
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C4 .1018 .2118 .1099 .0431 |
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C5 .1009 .2782 .1268 .0431 |
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C6 .0246 .3028 .1390 .0500 |
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C7 -.1003 .3128 .0383 .0435 |
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C8 -.0976 .3796 .0269 .0609 |
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C9 -.1418 .2953 .1522 .0635 |
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O10 -.1431 .2911 -.0632 .0445 |
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C11 .1781 .1887 .0909 .0638 |
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O12 .0731 .1874 .2210 .0468 |
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O13 .0408 .0723 .1827 .0727 |
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H1 -.0012 .3018 -.0406 .029 |
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H21 -.0548 .2083 -.0538 .052 |
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H11 -.0496 .1999 .0893 .052 |
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H31 .0528 .1522 -.0056 .049 |
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H32 .0736 .2093 -.0690 .032 |
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H51 .1332 .2908 .1938 .046 |
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H52 .1274 .2970 .0529 .049 |
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H61 .0273 .3472 .1435 .061 |
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H62 .0028 .2899 .2144 .038 |
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H81 -.0725 .3976 .0909 .071 |
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H82 -.0728 .3909 -.0538 .077 |
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H83 -.1468 .3941 .0243 .046 |
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H91 -.1419 .2508 .1559 .089 |
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H92 -.1206 .3105 .2238 .084 |
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H93 -.1928 .3104 .1409 .086 |
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H10 -.1242 .3022 -.1206 .053 |
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H111 .2007 .2045 .0179 .054 |
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H112 .1757 .1463 .0850 .061 |
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H113 .2084 .2025 .1509 .061 |
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H12 .0670 .1527 .2106 .061 |
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H131 .0631 .0431 .1901 .081 |
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H132 -.0041 .0658 .1863 .101 |
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|
| Download AMC data (View Text File)
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C12H14N4 |
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Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space group changes |
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Sample: T = 153 K |
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_database_code_amcsd 0009812 |
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13.635 26.353 6.089 89.87 90 90 Fdd2 |
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atom x y z |
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N14 .2909 -.1127 .0523 |
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N23 -.0086 -.0625 -.3105 |
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C17 .0469 -.0157 .0043 |
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C28 .0628 -.0540 -.1500 |
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C39 .1465 -.0852 -.1352 |
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C410 .2123 -.0771 .0322 |
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C511 .1995 -.0382 .1818 |
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C612 .1168 -.0082 .1692 |
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|
| Download AMC data (View Text File)
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| |
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C7S2H10 |
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Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space group changes |
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_database_code_amcsd 0009813 |
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11.419 41.077 6.626 90 90 90 Fdd2 |
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atom x y z Uiso |
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C1 .1738 .4348 .3806 .0555 |
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C2 .1857 .4252 .5996 .0742 |
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C3 .3886 .4249 .4026 .0742 |
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C4 .2877 .4346 .2711 .0527 |
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C5 .3009 .4637 .1352 .0726 |
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C6 .0972 .4631 .3254 .0673 |
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C7 .1969 .4097 .2220 .0676 |
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S1 .32806 .40587 .62715 .0828 |
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S2 .15645 .48118 .09977 .0849 |
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H21 .183 .445 .686 .0009 |
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H22 .122 .407 .667 .0018 |
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H31 .448 .408 .348 .0011 |
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H32 .425 .443 .438 .0006 |
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H51 .358 .480 .204 .0008 |
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H52 .326 .458 .025 .0009 |
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H61 .017 .457 .290 .0005 |
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H62 .099 .480 .462 .0009 |
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H71 .216 .387 .266 .0006 |
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H72 .150 .414 .104 .0008 |
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|
| Download AMC data (View Text File)
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[C(NH2)3]6[Ce(CO3)5]*4H2O |
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Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space group changes |
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_database_code_amcsd 0009814 |
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16.05 13.14 16.631 90 108.10 90 C2/c |
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atom x y z Uiso |
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C13 .3345 .3732 .2068 .0262 |
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C2 .5 .0562 .25 .0210 |
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C45 .5010 .2789 .0783 .0321 |
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C68 .3210 .3897 -.01338 .0324 |
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C711 .1124 .5345 -.0038 .0346 |
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C910 .3717 .6234 .1011 .0401 |
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Ce .5 .27420 .25 .0154 |
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O1133 .2602 .4190 .1845 .0399 |
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O1232 .3412 .2794 .1944 .0395 |
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O1331 .4055 .4213 .2470 .0276 |
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O2123 .4341 .1073 .2037 .0284 |
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O22 .5 -.0410 .25 .0342 |
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O4152 .5568 .2238 .1360 .0348 |
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O4251 .4526 .3383 .1057 .0485 |
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O4353 .4944 .2715 .0012 .0457 |
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Wat14 .3016 .6593 -.1150 .0618 |
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Wat23 .1355 .6735 -.2460 .0597 |
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N6182 .3073 .3132 -.0873 .0495 |
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N6283 .3987 .4333 -.1144 .0407 |
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N6381 .2540 .4229 -.1974 .0387 |
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N71113 .1419 .5640 .0762 .0415 |
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N72112 .1480 .4539 -.0285 .0484 |
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N73111 .0493 .5858 -.0578 .0401 |
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N91103 .3962 .6197 .1841 .0498 |
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N92102 .3791 .5421 .0599 .0472 |
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N93101 .3408 .7087 .0621 .0542 |
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|
| Download AMC data (View Text File)
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C38H18 |
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Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space group changes |
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_database_code_amcsd 0009815 |
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31.276 3.7818 21.663 90 124.22 90 P2_1/a |
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atom x y z Uiso |
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C1 -.0170 .1449 -.2041 .0420 |
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C2 -.0355 .1367 -.1588 .0477 |
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C3 -.0060 .2583 -.0858 .0493 |
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C4 .0427 .3930 -.0561 .0454 |
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C5 .0641 .4073 -.0985 .0384 |
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C6 .1140 .5392 -.0705 .0391 |
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C7 .1340 .5550 -.1128 .0364 |
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C8 .1836 .7058 -.0859 .0403 |
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C9 .2028 .7150 -.1280 .0379 |
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C10 .1749 .5740 -.2031 .0327 |
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CI1 .1953 .5736 -.2470 .0338 |
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C12 .2503 .6220 -.2162 .0370 |
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C13 .2896 .5404 -.1424 .0395 |
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C14 .3411 .6151 -.1139 .0433 |
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C15 .3548 .7662 -.1584 .0449 |
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C16 .3174 .8204 -.2348 .0414 |
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C17 .3310 .9447 -.2837 .0514 |
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C18 .2954 .9608 -.3582 .0500 |
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C19 .2432 .8558 -.3903 .0435 |
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C20 .2067 .8456 -.4683 .0495 |
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C21 .1579 .7223 -.4987 .0503 |
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C22 .1417 .6095 -.4519 .0420 |
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C23 .0908 .4853 -.4821 .0463 |
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C24 .0751 .3920 -.4375 .0430 |
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C25 .1087 .4214 -.3585 .0375 |
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C26 .0912 .3515 -.3103 .0352 |
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C27 .0420 .2070 -.3380 .0388 |
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C28 .0232 .1784 -.2937 .0373 |
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C29 -.0274 .0350 -.3222 .0435 |
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C30 -.0463 .0222 -.2797 .0468 |
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C31 .0336 .2827 -.1739 .0364 |
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C32 .0537 .2983 -.2185 .0342 |
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C33 .1035 .4345 -.1892 .0341 |
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C34 .1231 .4550 -.2347 .0332 |
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C35 .1602 .5325 -.3260 .0341 |
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C36 .1767 .6271 -.3741 .0373 |
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C37 .2281 .7482 -.3431 .0401 |
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C38 .2652 .7342 -.2640 .0367 |
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H2 -.073 .040 -.184 .053 |
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H3 -.022 .256 -.058 .052 |
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H4 .064 .488 -.001 .056 |
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H6 .136 .629 -.017 .028 |
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H8 .203 .805 -.038 .038 |
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H9 .237 .832 -.106 .030 |
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H13 .281 .425 -.107 .051 |
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H14 .369 .548 -.061 .032 |
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H15 .394 .842 -.133 .048 |
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H17 .367 .007 -.263 .046 |
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H18 .306 .030 -.395 .052 |
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H20 .218 .930 -.503 .061 |
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H21 .130 .706 -.560 .076 |
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H23 .065 .471 -.541 .060 |
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H24 .040 .314 -.456 .054 |
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H27 .018 .116 -.397 .028 |
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H29 -.049 -.048 -.380 .054 |
|
H30 -.080 -.061 -.297 .051 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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As2O(SO4)2 |
| |
Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space-group changes |
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_database_code_amcsd 0009816 |
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6.650 6.671 16.612 90 94.34 90 P2_1/c |
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atom x y z Uiso |
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As1 .3012 .2660 .0351 .0159 |
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As2 .1849 .1227 .2069 .0185 |
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S1 -.1474 .2257 .0711 .0173 |
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S2 .2757 .5740 .1756 .0206 |
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O1 .3255 .1198 .1225 .0209 |
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O2 .0283 .2436 .0170 .0358 |
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O3 -.0661 .1205 .1472 .0437 |
|
O4 -.2920 .0950 .0312 .0444 |
|
O5 -.2249 .4137 .0884 .0588 |
|
O6 .2889 .5089 .0891 .0334 |
|
O7 .1855 .3971 .2217 .0539 |
|
O8 .1310 .7270 .1743 .0411 |
|
O9 .4700 .6198 .2076 .0746 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
KHo2F7 |
| |
Marsh R E, Herbstein F H |
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Acta Crystallographica B44 (1988) 77-88 |
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More space-group changes |
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_database_code_amcsd 0009817 |
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14.287 8.004 11.950 90 125.33 90 C2/m |
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atom x y z Uiso |
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K1 .2338 0 .6526 .0209 |
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K2 .2621 0 .0195 .0136 |
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Ho1 .5 .24075 0 .0796 |
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Ho2 .75946 0 .67845 .0702 |
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Ho3 .0237 .76275 .68185 .0681 |
|
F1 .1018 .2348 .9160 .0134 |
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F2 .1170 .2361 .2369 .0125 |
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F3 .3955 .5 .2494 .0136 |
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F4 .3954 0 .9257 .0140 |
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F5 .3867 .5 .6179 .0111 |
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F6 .1632 .3331 .4999 .0169 |
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F7 .1742 .3294 .7405 .0143 |
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F8 .4956 0 .2632 .0168 |
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F9 .5 .3213 .5 .0192 |
|
F10 .3951 .5 .9128 .0130 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
C16H25NO |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
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_database_code_amcsd 0009818 |
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24.28 8.76 14.03 90 108.00 90 C2/c |
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atom x y z Uiso |
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C1 .3015 .3872 .4164 .0272 |
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C2 .3659 .3421 .4723 .0167 |
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C3 .3752 .2651 .5762 .0275 |
|
C4 .4283 .3355 .6482 .0335 |
|
C5 .4246 .4992 .6154 .0398 |
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C6 .4029 .4979 .5011 .0246 |
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C7 .3652 .6297 .4461 .0332 |
|
C8 .3400 .5929 .3325 .0527 |
|
C9 .3000 .4585 .3202 .0306 |
|
C10 .2784 .5084 .4740 .0359 |
|
C11 .3120 .6630 .4839 .0434 |
|
C12 .4500 .2035 .4415 .0224 |
|
C13 .4709 .1436 .3593 .0293 |
|
C14 .4348 .0076 .3067 .0409 |
|
C15 .3701 .0501 .2731 .0390 |
|
C16 .3529 .1171 .3610 .0276 |
|
N .3879 .2524 .4040 .0166 |
|
O .2705 .4112 .2353 .0581 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cd2As3I |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
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_database_code_amcsd 0009819 |
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8.436 9.594 7.952 90 100.65 90 C2/c |
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atom x y z Uiso |
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Cd12 .2451 .1444 .2900 .0221 |
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As13 .1243 .0472 -.0307 .0151 |
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As2 .5 .2905 .25 .0129 |
|
I 0 .3736 .25 .0241 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Br4Tl2C4O2H8 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
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_database_code_amcsd 0009820 |
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10.31 8.560 15.55 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Brl .5 .4897 .3853 .0576 |
|
Br3 .2987 .1478 .25 .0729 |
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TlI .5 .3242 .25 .0415 |
|
Tl2 .5 .8258 .25 .0513 |
|
C12 .6165 .9395 .4728 .0835 |
|
O12 .5 .9375 .4213 .0941 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
|
[Cr(C3H10N2)2F(H2O)][Cr(C3H10N2)2F(OH)](ClO4)3 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
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_database_code_amcsd 0009821 |
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10.710 9.047 8.785 111.25 100.44 86.60 P-1 |
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atom x y z occ |
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Cr -.2368 .0726 .0940 |
|
F -.0660 .0500 .1738 |
|
NIA5B -.1861 .0611 -.1280 |
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C2A4B -.2462 -.0576 -.2904 |
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C3A3B -.2354 -.2258 -.2868 |
|
C4A2B -.3100 -.2600 -.1720 |
|
N5A1B -.2546 -.1749 .0071 |
|
N6A10B -.2212 .3200 .1845 |
|
CTA9B -.1456 .3936 .3543 |
|
C8A8B -.2044 .3652 .4860 |
|
C9A7B -.1954 .1907 .4732 |
|
N10A6B -.2842 .0906 .3225 |
|
ClAC .4889 .3108 -.2850 |
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O1A1C .6013 .3101 -.1752 |
|
O2A4C .4533 .4638 -.2695 |
|
O3A3C .3855 .2438 -.2588 |
|
O4A2C .5122 .2272 -.4476 |
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ClB 0 .5 0 |
|
O1B -.0637 .6102 .1555 .5 |
|
O2B5B -.0138 .3544 -.0155 .5 |
|
O3B4B .1386 .5586 .0834 .5 |
|
O7B6B -.0304 .5772 -.1081 .5 |
|
O -.4181 .0922 .0130 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
C6H9SI |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
|
_database_code_amcsd 0009822 |
|
18.038 6.611 7.420 90 90 90 Pnam |
|
atom x y z |
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C15 .1302 .6291 .4365 |
|
C24 .1970 .7685 .4185 |
|
C3 .1940 .8971 .25 |
|
C6 .0419 .3360 .25 |
|
S .13182 .4538 .25 |
|
I .08495 .14397 .75 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
|
C24H38N2O4*H20 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
|
_database_code_amcsd 0009823 |
|
18.943 11.318 24.376 90 94.5 90 C2/c |
|
atom x y z |
|
C11 .4714 -.0244 -.1372 |
|
C22 .4694 .1883 -.1315 |
|
C33 .4274 .1350 -.0862 |
|
C44 .4092 .0068 -.1001 |
|
C55 .3357 .0038 -.1342 |
|
C66 .3051 -.1190 -.1388 |
|
C77 .3254 -.2088 -.1058 |
|
C88 .3853 -.2006 -.0622 |
|
C99 .4048 -.0738 .0492 |
|
C1010 .2826 -.3179 -.1194 |
|
C1111 .2460 -.1565 -.1810 |
|
C1212 .4578 -.1226 -.1800 |
|
C1313 .5389 .-567 -.1017 |
|
C1415 .4264 .2839 -.1674 |
|
C1514 .5394 .2429 -.1086 |
|
C1616 .4090 .1850 -.0389 |
|
C1717 .4196 .3102 -.0211 |
|
C1818 .4314 .4480 .0620 |
|
C1919 .2832 .0826 .1064 |
|
C2020 .2252 .2682 -.1096 |
|
C2122 .1800 -.0772 -.1811 |
|
C2221 .2715 -.1610 -.2387 |
|
C2324 .2460 -.3645 -.0712 |
|
C2423 .3284 -.4156 -.1440 |
|
N11 .4822 .0872 -.1678 |
|
N22 .2282 -.2766 -.1626 |
|
O11 .4288 .3928 -.0463 |
|
O22 .4123 .3213 .0384 |
|
O33 .2701 .1827 -.1348 |
|
O44 .2567 .0591 -.0650 |
|
Wat12 .1162 .4190 .2776 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KEr2F7 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
|
_database_code_amcsd 0009824 |
|
11.82 13.333 7.816 90 90 90 Pnam |
|
atom x y z Biso |
|
K1 .0839 .0950 .25 1.57 |
|
K2 .4343 .0687 .25 3.44 |
|
Er1 -.0058 .7420 .25 .55 |
|
Er2 .2563 .3365 .0238 .48 |
|
Er3 .2096 .0622 .75 .49 |
|
F1 .1616 .4204 .25 .87 |
|
F2 .1692 .1992 .9138 .87 |
|
F3 .2814 .5022 .5150 1.14 |
|
F4 .2431 .2388 .25 .99 |
|
F5 .3647 .4044 .25 .98 |
|
F6 .3124 .3374 .75 1.22 |
|
F7 .4270 .2670 .0034 1.66 |
|
F8 .0869 .3777 .923 .85 |
|
F9 .3764 .1245 .75 1.05 |
|
F10 .0245 .0886 .75 1.14 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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