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Jacklee0601新虫 (正式写手)
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[求助]
求助氯化钠的cif
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junjiezhang
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2楼2017-03-30 16:54:38
tianya95
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*data for ICSD #18189 Coll Code 18189 Rec Date 1980/01/01 Mod Date 1999/06/02 Chem Name Sodium Chloride Structured Na Cl Sum Cl1 Na1 ANX AX Min Name Halite D(calc) 2.19 Title Accuracy of an automatic diffractometer. Measurement of the sodium chloride structure factors Author(s) Abrahams, S.C.;Bernstein, J.L. Reference Acta Crystallographica (1,1948-23,1967) (1965), 18, 926-932 Unit Cell 5.62 5.62 5.62 90. 90. 90. Vol 177.5 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a R Value .022 Red Cell F 3.973 3.973 3.973 60 60 60 44.376 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments other crystals measured with B's: 1.91(16), 1.48(13), R=0.044, and 1.588(23), 1.295(17), R=0.026 Compound with mineral name: Halite The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-1668 The structure has been assigned a PDF number (experimental powder diffraction data): 5-628 Structure type : NaCl X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) Na 1 +1 4 a 0 0 0 1. 0 1.689(24) Cl 1 -1 4 b 0.5 0.5 0.5 1. 0 1.357(17) *end for ICSD #18189 |
3楼2017-04-06 12:57:00