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Selenium |
 |
Marsh R E, Pauling L, McCullough J D |
 |
Acta Crystallographica 6 (1953) 71-75 |
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The crystal structure of beta-selenium |
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Locality: synthetic |
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Note: structure known as beta phase |
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Note: cell parameters taken from Acta Crystallographica 5 (1952) 236-246 |
|
_database_code_amcsd 0009152 |
|
12.85 8.07 9.31 90 93.13 90 P2_1/a |
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atom x y z Biso |
|
Se1 .584 .315 .437 2.0 |
|
Se2 .477 .227 .246 2.0 |
|
Se3 .328 .398 .240 2.0 |
|
Se4 .352 .580 .050 2.0 |
|
Se5 .410 .831 .157 2.0 |
|
Se6 .590 .840 .142 2.0 |
|
Se7 .660 .754 .368 2.0 |
|
Se8 .710 .479 .334 2.0 |
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| |
|
Perryite |
|
Marsh R E |
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Acta Crystallographica A50 (1994) 450-455 |
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The centrosymmetric - noncentrosymmetric ambiguity: some more examples |
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Locality: synthetic |
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_database_code_amcsd 0009330 |
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6.6400 6.640 37.9819 90 90 120 R-3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni1 .33167 .41760 .05226 .97 .0069 .0066 .0114 .0001 .0026 .0005 .0007 |
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Fe1 .33167 .41760 .05226 .03 .0069 .0066 .0114 .0001 .0026 .0005 .0007 |
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Ni2 .33764 .03347 .01744 .97 .0047 .0060 .0074 -.0002 .0026 -.0011 .0014 |
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Fe2 .33764 .03347 .01744 .03 .0047 .0060 .0074 -.0002 .0026 -.0011 .0014 |
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Ni3 0 0 .21863 .97 .0056 .0086 .0086 -.0003 .0043 0 0 |
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Fe3 0 0 .21863 .03 .0056 .0086 .0086 -.0003 .0043 0 0 |
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Ni4 0 0 .05959 .97 .0056 .0086 .0086 -.0004 .0043 0 0 |
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Fe4 0 0 .05959 .03 .0056 .0086 .0086 -.0004 .0043 0 0 |
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Si1 -.31572 0 .25 .79 .0056 .0079 .0081 .0007 .0040 0 0 |
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P1 -.31572 0 .25 .21 .0056 .0079 .0081 .0007 .0040 0 0 |
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Si2 0 0 .15823 .79 .0043 .0077 .0077 -.0026 .0038 0 0 |
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P2 0 0 .15823 .21 .0043 .0077 .0077 -.0026 .0038 0 0 |
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Si3 0 0 0 .79 .0022 .0054 .0054 -.0041 .0027 0 0 |
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P3 0 0 0 .21 .0022 .0054 .0054 -.0041 .0027 0 0 |
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|
| |
|
Mertieite-II |
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Marsh R E |
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Acta Crystallographica A50 (1994) 450-455 |
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The centrosymmetric - noncentrosymmetric ambiguity: some more examples |
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_database_code_amcsd 0009331 |
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7.6152 7.6152 43.032 90 90 120 R-3c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pd1 .3321 .4028 .0522 .0217 .0172 .0230 .0207 .0069 .0017 -.0021 |
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Pd2 .3404 .0310 .0175 .0208 .0120 .0228 .0262 .0077 .0036 .0022 |
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Pd3 0 0 .2188 .0272 .0282 .0282 .0251 .0141 0 0 |
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Pd4 0 0 .0620 .0228 .0226 .0226 .0231 .0113 0 0 |
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Sbl -.3189 0 .2500 .0182 .0190 .0181 .0172 .0091 0 0 |
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Sb2 0 0 .1570 .0191 .0174 .0174 .0225 .0087 0 0 |
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Sb3 0 0 0 .0198 .0181 .0181 .0232 .0090 0 0 |
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| |
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Pt(NCO)2(C12H12N2) |
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Marsh R E |
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Acta Crystallographica A50 (1994) 450-455 |
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The centrosymmetric - noncentrosymmetric ambiguity: some more examples |
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_database_code_amcsd 0009332 |
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18.722 11.889 6.688 90 90 90 Cmcm |
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atom x y z Uiso |
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Pt 0 .54260 .25 .0339 |
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N1 .0693 .4139 .25 .0360 |
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C1 .1406 .4237 .25 .0507 |
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C2 .1840 .3293 .25 .0626 |
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C3 .1551 .2227 .25 .0521 |
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C4 .0806 .2140 .25 .0428 |
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C5 .0395 .3099 .25 .0390 |
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C6 .2015 .1188 .25 .0755 |
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N2 .0748 .6606 .25 .0636 |
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C7 .0999 .7490 .25 .0492 |
|
O .1297 .8408 .25 .0920 |
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| |
|
C9H17O4P |
| |
Marsh R E |
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Acta Crystallographica A50 (1994) 450-455 |
|
The centrosymmetric - noncentrosymmetric ambiguity: some more examples |
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_database_code_amcsd 0009333 |
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12.385 6.590 13.394 90 98.00 90 P2_1/n |
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atom x y z Uiso |
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C1 .5698 -.2086 .3385 .0333 |
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C2 .4472 -.1717 .3084 .0374 |
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C3 .4285 -.0594 .2085 .0332 |
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C4 .3125 .0081 .1707 .0446 |
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C5 .3080 .1251 .0726 .0546 |
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C6 .3867 .3049 .0821 .0550 |
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C7 .5036 .2390 .1218 .0413 |
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C8 .5055 .1271 .2206 .0291 |
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C9 .6064 -.2216 .4500 .0541 |
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HO2 .7387 .2218 .3418 .089 |
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HO3 .6612 -.4152 .3101 .103 |
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HO4 .5038 .3311 .3028 .098 |
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H2a .4207 -.0990 .3598 .047 |
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H2b .4082 -.2926 .3039 .061 |
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H3 .4553 -.1474 .1612 .040 |
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H4a .2895 .0840 .2289 .044 |
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H4b .2665 -.1106 .1615 .054 |
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H5a .2331 .1759 .0506 .071 |
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H5b .3249 .0356 .0136 .066 |
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H6a .3644 .4021 .1384 .070 |
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H6b .3865 .3536 .0183 .065 |
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H7a .5574 .3513 .1364 .067 |
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H7b .5306 .1455 .0777 .043 |
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H9a .6897 -.2507 .4638 .076 |
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H9b .5943 -.0991 .4810 .084 |
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H9c .5689 -.3122 .4791 .081 |
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O1 .7008 -.0619 .1970 .0377 |
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O2 .6966 .1326 .3607 .0401 |
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O3 .5930 -.3939 .2890 .0453 |
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O4 .4693 .2506 .2970 .0376 |
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P .63259 .00341 .27519 .0285 |
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|
| |
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Guanine |
|
Thewalt U, Bugg C E, Marsh R E |
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Acta Crystallographica B27 (1971) 2358-2362 |
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The crystal structure of guanine monohydrate |
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Locality: synthetic |
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_database_code_amcsd 0009419 |
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16.510 11.277 3.645 90 96.8 90 P2_1/n |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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C2 .3647 .6773 .5778 .0023 .0051 .0267 -.0008 -.0002 .0011 |
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C4 .3887 .4858 .6803 .0016 .0048 .0484 -.0006 -.0027 .0011 |
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C5 .3144 .4494 .4931 .0020 .0049 .0475 -.0008 -.0013 -.0055 |
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C6 .2595 .5352 .3327 .0022 .0059 .0483 .0016 -.0005 -.0038 |
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C8 .3783 .2917 .6938 .0030 .0059 .0413 -.0003 -.0026 .0008 |
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H1 .437 .827 .723 2.5 |
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H2 .35 .861 .48 2.5 |
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H3 .254 .718 .274 2.5 |
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H4 .393 .205 .746 2.5 |
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H5 .483 .38 .963 2.5 |
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H6 .59 .945 .804 2.5 |
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H7 .51 .982 .933 .5 6.0 |
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H8 .51 .982 .576 .5 6.0 |
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N1 .2901 .6502 .3896 .0019 .0040 .0276 .0005 -.0060 -.0017 |
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N2 .3838 .7923 .5891 .0027 .0030 .0946 -.0008 -.0169 .0067 |
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N3 .4167 .5989 .7350 .0013 .0038 .0283 .0002 -.0089 .0070 |
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N7 .3093 .3251 .5023 .0025 .0044 .0250 -.0003 -.0026 .0008 |
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N9 .4284 .3849 .8053 .0017 .0048 .0431 -.0003 -.0098 .0001 |
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O6 .1912 .5187 .1593 .0015 .0075 .0368 .0001 -.0070 -.0070 |
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O10 .5341 .9396 .7668 .0039 .0202 .3190 -.0018 .0197 .0168 |
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|
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| |
|
C12H14N4 |
| |
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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|
| |
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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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|
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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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|
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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 |
|
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 |
|
C35 .1602 .5325 -.3260 .0341 |
|
C36 .1767 .6271 -.3741 .0373 |
|
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 |
|
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 |
|
H29 -.049 -.048 -.380 .054 |
|
H30 -.080 -.061 -.297 .051 |
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|
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|
| |
|
As2O(SO4)2 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
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 |
|
atom x y z Uiso |
|
As1 .3012 .2660 .0351 .0159 |
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As2 .1849 .1227 .2069 .0185 |
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S1 -.1474 .2257 .0711 .0173 |
|
S2 .2757 .5740 .1756 .0206 |
|
O1 .3255 .1198 .1225 .0209 |
|
O2 .0283 .2436 .0170 .0358 |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
KHo2F7 |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
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 |
|
atom x y z Uiso |
|
K1 .2338 0 .6526 .0209 |
|
K2 .2621 0 .0195 .0136 |
|
Ho1 .5 .24075 0 .0796 |
|
Ho2 .75946 0 .67845 .0702 |
|
Ho3 .0237 .76275 .68185 .0681 |
|
F1 .1018 .2348 .9160 .0134 |
|
F2 .1170 .2361 .2369 .0125 |
|
F3 .3955 .5 .2494 .0136 |
|
F4 .3954 0 .9257 .0140 |
|
F5 .3867 .5 .6179 .0111 |
|
F6 .1632 .3331 .4999 .0169 |
|
F7 .1742 .3294 .7405 .0143 |
|
F8 .4956 0 .2632 .0168 |
|
F9 .5 .3213 .5 .0192 |
|
F10 .3951 .5 .9128 .0130 |
|
|
| Download AMC data (View Text File)
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|
| |
|
C16H25NO |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
|
_database_code_amcsd 0009818 |
|
24.28 8.76 14.03 90 108.00 90 C2/c |
|
atom x y z Uiso |
|
C1 .3015 .3872 .4164 .0272 |
|
C2 .3659 .3421 .4723 .0167 |
|
C3 .3752 .2651 .5762 .0275 |
|
C4 .4283 .3355 .6482 .0335 |
|
C5 .4246 .4992 .6154 .0398 |
|
C6 .4029 .4979 .5011 .0246 |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cd2As3I |
| |
Marsh R E, Herbstein F H |
|
Acta Crystallographica B44 (1988) 77-88 |
|
More space-group changes |
|
_database_code_amcsd 0009819 |
|
8.436 9.594 7.952 90 100.65 90 C2/c |
|
atom x y z Uiso |
|
Cd12 .2451 .1444 .2900 .0221 |
|
As13 .1243 .0472 -.0307 .0151 |
|
As2 .5 .2905 .25 .0129 |
|
I 0 .3736 .25 .0241 |
|
|
| Download AMC data (View Text File)
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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 |
|
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)
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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 |
|
atom x y z occ |
|
Cr -.2368 .0726 .0940 |
|
F -.0660 .0500 .1738 |
|
NIA5B -.1861 .0611 -.1280 |
|
C2A4B -.2462 -.0576 -.2904 |
|
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 |
|
O1A1C .6013 .3101 -.1752 |
|
O2A4C .4533 .4638 -.2695 |
|
O3A3C .3855 .2438 -.2588 |
|
O4A2C .5122 .2272 -.4476 |
|
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 |
|
|
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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 |
|
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)
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|
| |
|
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 |
|
|
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|
| |
|
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)
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View JMOL 3-D Structure
|
| |
|
Remondite-(Ce) |
|
Marsh R E |
|
Acta Crystallographica C45 (1989) 1840-1840 |
|
Structure of Na3M3(CO3)5. Corrigendum |
|
_database_code_amcsd 0010081 |
|
10.444 18.01799 6.291 90 90 90 Cmc2_1 |
|
atom x y z occ Biso |
|
Na13 .2153 .2616 .1905 1.6 |
|
Na2 0 .4770 .1895 1.5 |
|
CeM1 0 -.1587 0 1.03 |
|
CaM23 .2610 .5794 .0018 .575 1.07 |
|
CeM23 .2610 .5794 .0018 .11 1.07 |
|
NaM23 .2610 .5794 .0018 .20 1.07 |
|
SrM23 .2610 .5794 .0018 .12 1.07 |
|
C1 0 -.0002 .1666 1.1 |
|
O1 0 .0706 .1671 2.3 |
|
O23 .1042 -.0358 .1597 2.5 |
|
C2 0 .6672 .0258 1.2 |
|
O4 0 .5966 .0263 1.9 |
|
O56 .1050 .7034 .0229 2.0 |
|
C34 .2042 .4018 -.0338 .9 |
|
O89 .1654 .3890 .1527 1.5 |
|
O1013 .2778 .3543 -.1298 1.6 |
|
O1214 .1692 .4606 -.1325 1.6 |
|
C5 0 .1968 -.0353 .9 |
|
O7 0 .2228 .1511 1.4 |
|
O1115 .1069 .1838 -.1302 1.6 |
|
|
| Download AMC data (View Text File)
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|
| |
|
K2[Fe(CN)5NO].0.8H2O |
| |
Marsh R E |
|
Acta Crystallographica C46 (1990) 1761-1763 |
|
On the structure of 'potassium nitroprusside 0.8 hydrate' |
|
_database_code_amcsd 0010183 |
|
30.000 11.272 16.053 90 90 90 Pnma |
|
atom x y z occ Uiso |
|
Fe1 .11650 .01580 .01760 .0195 |
|
Fe2 .11810 -.00230 .51130 .0193 |
|
Fe5 .24360 .7500 .02140 .0230 |
|
N1 .1405 -.0421 .1192 .0235 |
|
O1 .1582 -.0846 .1819 .0422 |
|
C11 .0841 .0930 .1173 .0229 |
|
N11 .0638 .1406 .1693 .0320 |
|
C12 .0640 -.0542 .0084 .0242 |
|
N12 .0330 -.0957 .0050 .0415 |
|
C13 .1438 -.0506 -.1036 .0241 |
|
N13 .1590 -.0931 -.1731 .0395 |
|
C14 .1647 .0970 .0156 .0253 |
|
N14 .1925 .1453 .0233 .0344 |
|
C15 .0895 .0794 -.1067 .0275 |
|
N15 .0720 .1180 -.1776 .0405 |
|
N2 .1436 .0516 .6134 .0228 |
|
O2 .1617 .0879 .6835 .0387 |
|
C21 .0700 .0771 .4916 .0308 |
|
N21 .0425 .1264 .4797 .0508 |
|
C22 .1497 .0524 .3871 .0223 |
|
N22 .1677 .0855 .3126 .0338 |
|
C23 .1618 -.0922 .5146 .0235 |
|
N23 .1876 -.1440 .5244 .0321 |
|
C24 .0811 -.0662 .6152 .0262 |
|
N24 .0590 -.1060 .6751 .0413 |
|
C25 .0884 -.0655 .3908 .0271 |
|
N25 .0694 -.1026 .3217 .0383 |
|
N5 .1876 .7500 .0228 .0305 |
|
O5 .1492 .7500 .0251 .0600 |
|
C51 .2476 .7500 .1884 .0308 |
|
N51 .2496 .7500 .2869 .0464 |
|
C52 .2483 .6307 .0260 .0263 |
|
N52 .2497 .5591 .0334 .0407 |
|
C53 .2476 .7500 -.1469 .0264 |
|
N53 .2482 .7500 -.2457 .0318 |
|
C55 .3088 .7500 .0232 .0234 |
|
N55 .3467 .7500 .0262 .0421 |
|
Wat1 .2497 .0607 .8242 .84 .0619 |
|
Wat2 .0593 .7500 -.1387 .0503 |
|
Wat3 .0701 .7500 -.4926 .79 .0698 |
|
Wat4 -.0196 .2500 -.2350 .0578 |
|
K1 .25350 .42830 .2067 .32 .0431 |
|
K2 .00220 .2500 .3291 .0369 |
|
K4 .02310 .2500 -.0224 .0422 |
|
K5 .13500 .7500 .6994 .0483 |
|
K6 .14730 .2500 .2402 .0473 |
|
K7 .06860 .2500 .6508 .0415 |
|
K8 .00150 .50150 .2263 .0473 |
|
Na9 .25270 .2500 -.0019 .0267 |
|
Wat5 .1356 .2500 .8259 .00071 |
|
|
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|
| |
|
Poldervaartite |
|
Marsh R E |
|
Acta Crystallographica C50 (1994) 996-997 |
|
A revised structure for alpha-dicalcium silicate hydrate |
|
Locality: synthetic Ca2SiO3OHOH |
|
_database_code_amcsd 0010292 |
|
9.487 9.179 10.666 90 90 90 Pbca |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .48415 .16956 .06863 0 .0092 .0086 .0079 -.0027 -.0014 .0002 |
|
Ca2 .34570 .00578 .38878 0 .0077 .0081 .0078 -.0003 -.0003 .0004 |
|
Si1 .16927 .21286 .15970 0 .0067 .0071 .0063 -.0004 -.0002 -.0001 |
|
O1 .05605 .13832 .06504 0 .0084 .0089 .0082 -.0017 -.0008 -.0009 |
|
O2 .24927 .34579 .07281 0 .0169 .0088 .0109 -.0012 .0039 .0003 |
|
O3 .29582 .09944 .19042 0 .0098 .0100 .0120 .0021 -.0018 .0009 |
|
O4 .10182 .29231 .27970 0 .0141 .0101 .0066 -.0020 .0021 .0005 |
|
O5 .39398 .45254 .39616 0 .0090 .0092 .0110 .0012 -.0006 .0006 |
|
H1 .238 .438 .110 .047 |
|
H2 .406 .413 .339 .062 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
ZnCl2N2C14 |
| |
Marsh R E, Schomaker V |
| |
Inorganic Chemistry 18 (1979) 2331-2336 |
|
Some incorrect space groups in Inorganic Chemistry, Volume 16 |
|
_database_code_amcsd 0012687 |
|
9.115 11.942 14.428 90 90.77 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn 0 -.00562 .25 .02134 .00991 .00656 0 .00620 0 |
|
N12 .0040 -.1137 .1403 .0196 .0104 .0064 .0009 .0033 .0010 |
|
C2a2b .0916 -.0964 .0678 .0206 .0126 .0070 .0005 .0048 .0010 |
|
C3a3b .0918 -.1655 -.0066 .0245 .0136 .0066 .0056 .0035 -.0009 |
|
C4a4b .0028 -.2576 -.0098 .0259 .0124 .0068 .0070 -.0052 -.0035 |
|
C5a5b -.0862 -.2757 .0654 .0274 .0134 .0082 .0-59 .0016 -.0021 |
|
C6a6b -.0834 -.2035 .1374 .0242 .0124 .0076 .0-66 .0046 -.0019 |
|
C7a7b .0138 -.3282 -.0947 .0338 .0156 .0145 .0016 -.0160 -.0044 |
|
C8a8b -.0487 -.4159 -.1010 .0384 .0250 .0143 .0058 -.0130 -.0059 |
|
Cl12 .2084 .0886 .2482 .0266 .0138 .0100 -.0108 .0084 -.0006 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Parwelite |
|
Marsh R E, Schomaker V |
| |
Inorganic Chemistry 18 (1979) 2331-2336 |
|
Some incorrect space groups in Inorganic Chemistry, Volume 16 |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0012688 |
|
10.048 19.418 9.735 90 95.83 90 A2/a |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MnM1 .5 0 .5 .81 .0119 .0217 .0131 .0017 -.0016 -.0028 |
|
MgM1 .5 0 .5 .19 .0119 .0217 .0131 .0017 -.0016 -.0028 |
|
MnM2 0 0 0 .90 .0100 .0213 .0133 .0002 -.0006 -.0040 |
|
MgM2 0 0 0 .10 .0100 .0213 .0133 .0002 -.0006 -.0040 |
|
MnM3 .25 .11018 .5 .90 .0197 .0143 .0175 0 -.0088 0 |
|
MgM3 .25 .11018 .5 .10 .0197 .0143 .0175 0 -.0088 0 |
|
MnM4 .75 .14234 .5 .95 .0116 .0164 .0138 0 -.0014 0 |
|
MgM4 .75 .14234 .5 .05 .0116 .0164 .0138 0 -.0014 0 |
|
MnM56 .49343 .10337 .74725 .84 .0111 .0140 .0129 -.0002 -.0023 -.0007 |
|
MgM56 .49343 .10337 .74725 .16 .0111 .0140 .0129 -.0002 -.0023 -.0007 |
|
MnM7 .25 .13091 0 .93 .0107 .0198 .0123 0 -.0021 0 |
|
MgM7 .25 .13091 0 .07 .0107 .0198 .0123 0 -.0021 0 |
|
MnM8 .75 .12603 0 .83 .0181 .0147 .0160 0 -.0056 0 |
|
MgM8 .75 .12603 0 .17 .0181 .0147 .0160 0 -.0056 0 |
|
MnM910 .51209 .25461 .46741 .58 .0117 .0152 .0121 .0010 -.0028 -.0003 |
|
MgM910 .51209 .25461 .46741 .42 .0117 .0152 .0121 .0010 -.0028 -.0003 |
|
Sb12 .24933 -.00460 .24947 .0098 .0128 .0103 .0004 -.0007 .0001 |
|
As12 .18359 .25483 .29369 .0139 .0171 .0135 -.0001 -.0021 .0006 |
|
Si12 .49334 .12043 .25398 .0092 .0140 .0106 -.0001 -.0017 .0002 |
|
O1 .3894 .0668 .3248 1.01 |
|
O2 .8458 .0688 .3789 .92 |
|
O3 .1385 .0353 .3818 .92 |
|
O4 .3457 .0614 .8803 1.04 |
|
O5 .6399 .0432 .8842 1.19 |
|
O6 .8971 .0722 .8206 1.06 |
|
O7 .5617 .1631 .3836 1.16 |
|
O8 .8259 .2411 .3785 1.37 |
|
O9 .1454 .1779 .3588 1.39 |
|
O10 .5750 .1896 .8581 1.23 |
|
O11 .8289 .2179 .8709 1.46 |
|
O12 .0891 .1629 .8692 .98 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
N5C6CdS2 |
| |
Marsh R E, Schomaker V |
| |
Inorganic Chemistry 18 (1979) 2331-2336 |
|
Some incorrect space groups in Inorganic Chemistry, Volume 16 |
|
_database_code_amcsd 0012689 |
|
12.46 9.07 7.52 121.8 123.4 83.9 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
N12 .2729 .3860 .2964 .010734 .013794 .020736 .004478 .017737 .019750 |
|
N34 .4726 .2840 .1158 .015651 .012407 .014368 .010661 .018839 .013072 |
|
N58 .0283 .2676 .5513 .010599 .008866 .018545 .008188 .013566 .018507 |
|
N69 -.2249 .3311 .2446 .008524 .006092 .010801 .004378 .010450 .010585 |
|
N710 .5607 .2964 .6175 .009742 .008569 .011107 .003442 .007622 .011047 |
|
C12 .1622 .3446 .1995 .011546 .007454 .015387 .004478 .014621 .012397 |
|
C34 .4019 .2123 -.1034 .011005 .007479 .013705 .006450 .017113 .011402 |
|
C510 -.0978 .1245 .3419 .013260 .006736 .024557 .006718 .018839 .017157 |
|
C69 -.2130 .2058 .3196 .010870 .009138 .018036 .004746 .015532 .018329 |
|
C711 .6962 .2392 .9625 .009066 .006439 .010903 .004579 .009779 .008987 |
|
C812 .6603 .3739 .8944 .014794 .008098 .011005 .001805 .009444 .011544 |
|
Cd1 0 .5 .5 .008524 .006464 .013400 .002206 .009444 .012006 |
|
Cd2 .5 .5 .5 .008389 .008965 .010037 .005180 .009923 .012681 |
|
S12 .0014 .2839 .0544 .008885 .011541 .014673 .000802 .012799 .008880 |
|
S34 .3042 .1124 -.4165 .012629 .011739 .011158 .003175 .011888 .010337 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaC3H2O4*2H2O |
| |
Marsh R E, Schomaker V |
| |
Inorganic Chemistry 18 (1979) 2331-2336 |
|
Some incorrect space groups in Inorganic Chemistry, Volume 16 |
|
_database_code_amcsd 0012690 |
|
13.955 6.855 6.835 90 106.28 90 C2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .22270 0 .12314 .00274 .0061 .0086 0 .0021 0 |
|
C1 .3532 0 -.1407 .0023 .0082 .0065 0 .0007 0 |
|
C2 .4297 0 -.2638 .0021 .0106 .0096 0 .0015 0 |
|
C3 .3754 0 -.4921 .0024 .0099 .0098 0 .0023 0 |
|
O12 .3231 .1600 -.0908 .0049 .0070 .0169 .0015 .0055 .0014 |
|
O34 .3519 .1606 -.5830 .0052 .0086 .0112 -.0001 .0011 .0013 |
|
O5 .1245 0 .3614 .0038 .0158 .0163 -.0015 .0002 .0046 |
|
O6 .0863 .0364 -.1770 .5 .0038 .0095 .0124 0 .0033 0 |
|
H2 .472 .112 -.229 1.5 |
|
H5 .136 .100 .443 5.8 |
|
H6 .093 .139 -.237 .5 5.2 |
|
H6’ .031 0 -.216 5.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
NaZnMoO4(OH) |
| |
Marsh R E, Schomaker V |
| |
Inorganic Chemistry 18 (1979) 2331-2336 |
|
Some incorrect space groups in Inorganic Chemistry, Volume 16 |
|
_database_code_amcsd 0012691 |
|
7.85 9.292 6.148 90 90 90 Pnam |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na .36433 .3104 .75 .0110 .0038 .0151 .0005 0 0 |
|
Zn .5 0 .5 .00506 .00396 .00462 .00072 .00092 -.00019 |
|
Mo .12379 .17058 .25 .00256 .00227 .00546 .00049 0 0 |
|
O12 .1140 .2785 .0153 .0092 .0038 .0064 .0029 -.0005 .0003 |
|
O3 .4529 .4480 .25 .0068 .0085 .0277 .0043 0 0 |
|
O4 .8691 .4357 .75 .0026 .0034 .0044 .0001 0 0 |
|
O5 .3125 .0617 .25 .0051 .0058 .0051 .0036 0 0 |
|
H .783 .457 .75 4.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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