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Nitrocalcite |
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Ribar B, Divjakovic V, Herak R, Prelesnik B |
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Acta Crystallographica B29 (1973) 1546-1548 |
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A new crystal structure study of Ca(NO3)2*(H2O) |
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Locality: Synthetic |
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_database_code_amcsd 0018699 |
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6.277 9.157 14.484 90 98.6 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .0395 .0897 .3669 .0069 .0032 .0014 .0002 .0006 .0002 |
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O1 .0219 .2134 .6739 .0153 .0070 .0019 .0002 .0015 -.0002 |
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O2 .0817 .1213 .5415 .0248 .0023 .0022 -.0020 .0019 -.0011 |
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O3 .1124 .3556 .5654 .0277 .0028 .0038 -.0024 .0023 -.0004 |
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O4 .0239 .2309 .2133 .0187 .0039 .0039 .0019 .0022 .0001 |
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O5 .1137 .1343 .0865 .0258 .0119 .0015 .0002 .0018 .0016 |
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O6 .1580 .0153 .2181 .0247 .0048 .0024 -.0054 .0018 -.0007 |
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O7 .1813 .4635 .7814 .0130 .0055 .0034 .0006 -.0014 -.0016 |
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O8 .1243 .4639 .0853 .0144 .0058 .0030 -.0007 -.0016 .0011 |
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O9 .3150 .2791 .3965 .0241 .0016 .0031 -.0036 .0011 .0004 |
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O10 .3090 .1961 .8849 .0238 .0093 .0050 -.0084 -.0027 .0024 |
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N1 .0720 .2330 .5936 .0119 .0026 .0018 -.0019 .0005 -.0003 |
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N2 .0987 .1292 .1702 .0129 .0049 .0022 .0003 .0004 .0002 |
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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Nitrocalcite |
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Leclaire A, Monier J |
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Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 271 (1970) 1555-1557 |
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Structure cristalline du nitrate de calcium tetrahydrate |
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_cod_database_code 1001743 |
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_database_code_amcsd 0012286 |
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6.268 9.116 14.83 90 106.50 90 P2_1/c |
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atom x y z |
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Ca1 .3277 .4102 .3670 |
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N1 .0726 .3716 .1684 |
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N2 .4800 .7334 .4053 |
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O1 .0601 .4844 .2171 |
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O2 .1897 .2686 .2121 |
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O3 -.0237 .3655 .0846 |
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O4 .5418 .6210 .4585 |
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O5 .5507 .8544 .4342 |
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O6 .3509 .7117 .3269 |
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O7 .6005 .4634 .2813 |
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O8 .0365 .5368 .4161 |
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O9 .0808 .2205 .3984 |
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O10 .5788 .1966 .3859 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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