做了一个文献中有报道的晶体，一查文献结果发现晶体数据不一样，详见下面：
文献中：1.Reference: A.Waskowska, J.Kroupa (1995) Acta Crystallogr.,Sect.C(Cr.Str.Comm.),51,420
Formula: C8 H20 N1+,H2O4P1-
Compound Name: n-Octylammonium dihydrogenphosphate
Space Group: P21/c Cell: a 4.589(2) b 34.701(7) c 7.365(3)
Space Group No.: 14 (Å,°) α =90.00 β =90.61(3) γ =90.00
R-Factor (%): 6.5 Temperature(K): 295 Density(g/cm3): 1.287
2.Reference: J.Fabry, V.Petricek, I.Cisarova, J.Kroupa (1997)
Acta Crystallogr.,Sect.B(Str.Sci.),53,272
Formula: C8 H20 N1+,H2O4P1-
Compound Name: n-Octylammonium dihydrogen phosphate
Space Group: P21/n Cell: a 9.163(1) b 34.677(4) c 7.361(7)
Space Group No.: 14 (Å,°) α=90°   β= 90.81(1)°   γ = 90°
R-Factor (%): 3.33 Temperature(K): 295 Density(g/cm3): 1.291
3.Reference: S.R.J.Oliver, A.J.Lough, G.A.Ozin (1998) Inorg.Chem.,37,5021
Formula: C8 H20 N1+,H2O4P1-
Compound Name: n-Octylammonium dihydrogen phosphate
Space Group: P21/c Cell: a 4.554 b 34.652(3) c 7.328(1)
Space Group No.: 14 (Å,°) α=90°   β= 90.66°   γ = 90°
R-Factor (%): 4.74 Temperature(K): 173 Density(g/cm3): 1.305
我得到的数据：
Crystal system        Orthorhombic
Space group        Pbcn
Unit cell dimensions        a=7.3810(8) Å  b=9.1761(10) Å c=34.770(3) Å  α =90°   β= 90°   γ = 90°Volume        2354.9(4) Å3Z=8 Calculated density 1.282 g/cm3
T=298

我的数据check cif的时候也没有说空间群有错误，现在不知道怎么办了，文章中肯定要对比一下文献中的数据，我也不找到怎么说了，还请高手指点一下，看看问题怎样解决？谢谢！

[ Last edited by 文言文 on 2010-6-23 at 08:09 ] 返回小木虫查看更多