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Nitrocalcite |
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Leclaire A, Monier J C |
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Acta Crystallographica B33 (1977) 1861-1866 |
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Liaisons hydrogene dans les cristaux de Ca(NO3)2*4H2Oalpha |
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Locality: synthetic |
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_database_code_amcsd 0009594 |
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6.2786 9.1551 14.8999 90 106.22 90 P2_1/c |
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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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Ca .32775 .41024 .36704 .01149 .00516 .00190 -.00027 .00139 -.00029 |
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N1 .07165 .37196 .16956 .01428 .00680 .00242 -.00158 .00175 -.00057 |
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O11 .05757 .48374 .21718 .02769 .00679 .00267 .00346 .00074 -.00073 |
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O12 .18733 .26869 .21202 .02296 .00587 .00389 .00125 .00200 -.00024 |
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O13 -.02525 .36516 .08576 .02321 .01469 .00220 -.00092 .00054 -.00148 |
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N2 .48048 .73285 .40676 .01436 .00534 .00223 -.00070 .00197 .00031 |
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O21 .54009 .62111 .45857 .02457 .00503 .00236 -.00094 .00084 .00061 |
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O22 .54900 .85477 .43477 .02875 .00510 .00386 -.00325 .00196 .00003 |
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O23 .35068 .71221 .32758 .01701 .00897 .00226 .00007 .00088 .00016 |
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Ow1 .59973 .46279 .28249 .02180 .00768 .00393 -.00284 .00500 -.00141 |
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Ow2 .03795 .53620 .41525 .02289 .00698 .00359 .00322 .00476 .00131 |
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Ow3 .08003 .22224 .39698 .02946 .00722 .00310 -.00411 .00227 -.00032 |
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Ow4 .57447 .19691 .38527 .03691 .01251 .00548 .01060 .00856 .00337 |
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H11 .6203 .3934 .2512 3.19 |
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H12 .5884 .5413 .2489 5.44 |
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H21 .0252 .6130 .4109 3.62 |
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H22 .0745 .5148 .4697 .5 3.81 |
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H23 -.1226 .5006 .3575 .5 5.02 |
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H31 .0765 .1437 .3661 3.95 |
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H32 .1411 .1855 .4506 3.42 |
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H41 .5789 .1456 .4220 4.28 |
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H42 .7103 .2093 .3861 6.37 |
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