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Diaspore |
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Busing W, Levy H |
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Acta Crystallographica 11 (1958) 798-803 |
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A Single Crystal Neutron Diffraction Study of Diaspore, Al O |
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_cod_database_code 1008750 |
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_database_code_amcsd 0016629 |
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4.401 9.421 2.845 90 90 90 Pbnm |
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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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Al1 .0451 -.1446 .25 .34 .15 .31 .06 0 0 |
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O1 .7120 .1989 .25 .31 .37 .11 -.10 0 0 |
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O2 .1970 .0532 .25 .28 .25 .56 .05 0 0 |
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H1 .4095 .0876 .25 .86 1.68 1.63 -.03 0 0 |
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H6 N2 O |
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Zocchi M, Busing W, Ellison R, Levy H |
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Acta Crystallographica 15 (1962) 803-803 |
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An X-ray study of hydrazine hydrate, N2 H4 (H2 O) |
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_cod_database_code 1008918 |
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_database_code_amcsd 0016785 |
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6.76 6.76 6.76 90 90 90 Fm3m |
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atom x y z occ |
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O1 .5 .5 .5 |
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N1 .152 .152 0 .167 |
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H15 O46 P W12 |
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Brown G, Noe-Spirlet M, Busing W, Levy H |
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Acta Crystallographica B33 (1977) 1038-1046 |
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Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
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the true structure of Keggin's 'pentahydrate' from single |
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crystal X-ray and neutron diffraction data |
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_cod_database_code 1008010 |
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_database_code_amcsd 0015958 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0115 .0115 .0115 0 0 0 |
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W1 .75822 .95688 .95688 .0207 .0173 .0173 -.0002 -.0002 -.0058 |
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O1 .82273 .82273 .82273 .0155 .0155 .0155 -.001 -.001 -.001 |
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O2 .65683 .84317 .99316 .0228 .0228 .0189 -.0023 .0009 -.0009 |
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O3 .87155 .87155 .02447 .0249 .0249 .0178 .0004 -.0036 -.0036 |
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O4 .73276 .05441 .05441 .0375 .0285 .0285 .0013 .0013 -.0149 |
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O5 .75 .15248 .25 .5 .0844 .0337 .0232 0 -.0008 0 |
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H1 .74525 .11259 .18288 .5 .0678 .0511 .0385 .0014 .001 -.0081 |
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H2 .75 .25 .25 .0449 .0442 .0442 0 0 0 |
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H15 O46 P W12 |
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Brown G, Noe-Spirlet M, Busing W, Levy H |
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Acta Crystallographica B33 (1977) 1038-1046 |
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Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40), |
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the true structure of Keggin's 'pentahydrate' from single |
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crystal X-ray and neutron diffraction data |
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_cod_database_code 1008011 |
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_database_code_amcsd 0015959 |
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12.506 12.506 12.506 90 90 90 *Pn3m |
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.25 .25 .25 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .75 .75 .75 .0137 .0137 .0137 0 0 0 |
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W1 .75821 .95680 .95680 .02 .017 .017 .000 .000 -.0058 |
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O1 .82252 .82252 .82252 .018 .018 .018 -.0013 -.0013 -.0013 |
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O2 .65617 .84383 .99326 .0163 .0163 .0192 -.006 .0003 -.0003 |
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O3 .87223 .87223 .02398 .0199 .0199 .0175 .0047 -.0087 -.0087 |
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O4 .73311 .05452 .05452 .0327 .0315 .0315 -.0015 -.0015 -.0158 |
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O5 .75 .15472 .25 .5 .12 .0552 .0371 0 -.0124 0 |
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H1 .74503 .10148 .191 .5 .0708 .0708 .0708 0 0 0 |
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H2 .75 .25 .25 .0552 .0552 .0552 0 0 0 |
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Ba Cl2 H4 O2 |
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Padmanabhan V, Busing W, Levy H |
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Acta Crystallographica B34 (1978) 2290-2292 |
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Barium chloride dihydrate by neutron diffraction |
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_cod_database_code 1008028 |
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_database_code_amcsd 0015975 |
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6.7215 10.9080 7.1316 90 91.104 90 P2_1/n |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba1 .5410 .2831 .6461 .0171 .0227 .0147 .0040 .0002 .0000 |
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Cl1 .8625 .0811 .7946 .0236 .0211 .0213 .0005 -.0012 -.0019 |
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Cl2 .6419 .1049 .3020 .0256 .0227 .0102 -.0020 .0025 -.0026 |
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O1 .3777 .1404 .9409 .0226 .0208 .0273 .0022 .0000 .0038 |
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O2 .2007 .1474 .5060 .0282 .0212 .0239 .0005 .0010 .0013 |
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H1 .3534 .0621 .8837 .0564 .0295 .0557 -.0030 -.0042 -.0022 |
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H2 .4755 .1252 .0405 .0392 .0453 .0473 .0075 -.0113 .0045 |
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H3 .0984 .1374 .5969 .0420 .0562 .0372 -.0040 .0088 .0051 |
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H4 .2471 .0656 .4891 .0584 .0310 .0664 .0087 -.0035 -.0040 |
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Bischofite |
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Agron P A, Busing W R |
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Acta Crystallographica C41 (1985) 8-10 |
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Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction |
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Locality: synthetic |
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_database_code_amcsd 0010001 |
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9.8607 7.1071 6.0737 90 93.758 90 C2/m |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 2.0 .0226 .0295 .0245 0 .0018 0 |
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Cl .3176 0 .6122 2.8 .0312 .0407 .0359 0 .0052 0 |
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O1 .2019 0 .1095 3.5 .0256 .0689 .0379 0 -.0017 0 |
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O2 -.0429 .2067 .2233 3.9 .0453 .0497 .0538 -.0100 .0196 -.0231 |
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H1 .2372 0 .2583 5.0 .0486 .0861 .0527 0 -.0117 0 |
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H2 .2693 0 .0083 7.0 .0448 .1418 .0801 0 .0178 0 |
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H3 .0209 .2997 .2784 4.5 .0661 .0490 .0559 -.0065 .0017 -.0144 |
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H4 -.1161 .1984 .3151 5.9 .0647 .0947 .0702 .0032 .0319 -.0164 |
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Antarcticite |
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Agron P A, Busing W R |
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Acta Crystallographica C42 (1986) 141-143 |
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Calcium and strontium dichloride hexahydrates by neutron diffraction |
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_database_code_amcsd 0010027 |
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7.8759 7.8758 3.9545 90 90 120 P321 |
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atom x y z Biso |
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Ca 0 0 0 1.41 |
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Cl .3333 .6667 .4249 2.16 |
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O1 .3114 0 0 2.26 |
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O2 -.2132 0 .5000 1.94 |
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H1 .4326 .0988 -.0926 4.13 |
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H2 -.2330 .1113 .4835 3.58 |
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SrCl2*6H2O |
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Agron P A, Busing W R |
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Acta Crystallographica C42 (1986) 141-143 |
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Calcium and strontium dichloride hexahydrates by neutron diffraction |
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_database_code_amcsd 0010028 |
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7.9596 7.9596 4.1243 90 90 120 P321 |
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atom x y z Biso |
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Sr 0 0 0 1.34 |
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Cl .3333 .6667 .4190 2.44 |
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O1 .3229 0 0 2.57 |
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O2 -.2219 0 .5000 1.94 |
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H1 .4419 .0964 -.0899 4.51 |
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H2 -.2415 .1103 .4887 3.50 |
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Portlandite |
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Busing W, Levy H |
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Journal of Chemical Physics 26 (1957) 563-568 |
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Neutron diffraction study of calcium hydroxide |
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_cod_database_code 1000045 |
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_database_code_amcsd 0012953 |
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3.5862 3.5862 4.8801 90 90 120 P-3m1 |
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atom x y z |
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Ca 0 0 0 |
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O 1/3 2/3 .2346 |
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H 1/3 2/3 .4280 |
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Portlandite |
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Busing W, Levy H |
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Journal of Chemical Physics 26 (1957) 563-568 |
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Neutron diffraction study of calcium hydroxide |
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_cod_database_code 1008781 |
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_database_code_amcsd 0016656 |
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3.5918 3.5918 4.9063 90 90 120 P-3m1 |
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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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Ca1 0 0 0 .70 .70 1.25 .35 0 0 |
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O1 1/3 2/3 .2341 .73 .73 .93 .37 0 0 |
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H1 1/3 2/3 .4248 4.23 4.23 1.34 2.12 0 0 |
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Hydrogen peroxide |
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Busing W, Levy A |
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Journal of Chemical Physics 42 (1965) 3054-3059 |
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Crystal and molecular structure of hydrogen peroxide. |
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A neutron-diffraction study |
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_cod_database_code 1008189 |
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_database_code_amcsd 0016126 |
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4.06 4.06 8.00 90 90 90 P4_12_12 |
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atom x y z |
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H -.0473 .2838 .1317 |
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O .0731 .1670 .2213 |
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