24小时热门版块排行榜

返回列表

打的去巴黎

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 46.5
帖子: 2
在线: 7.3小时
虫号: 872498
注册: 2009-10-14
专业: 环境分析化学

[求助] 求助：三水合硝酸铜的原子占位信息

小弟不才，急求三水合硝酸铜的原子占位信息！
用06版的findit找了一下，找到了一个结果：
Structured  Cu (N O3)2 (H2 O)3
Sum       H6 Cu1 N2 O9
D(calc)    2.41
Title    Einige Strukturangaben ueber das Trihydrat des Kupfer(II)-nitrats
Author(s) Garaj, J.
Reference Sbornik Prac Chem.-Technol.Fak. Svst, Cskosl.
         (1966), 1966, 35-39
Unit Cell 16.56(5) 5.0(1) 16.080(40) 90. 93. 90.
Vol       1329.6
Z          8
Space Group I 1 2/c 1
SG Number 15
Cryst Sys monoclinic
Pearson    mS144
Wyckoff    f7
Red Cell I  5 11.510 12.100 85.813 78.076 77.455 664.8
Trans Red 0.000 1.000 0.000 / -0.500 0.500 -0.500 / -0.500 0.500 0.500
Comments Cf. 14268
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 21-296
         X-ray diffraction from single crystal
         Unusual difference between calculated and measured density
         No R value given in the paper.
         At least one temperature factor missing in the paper.
         Coordinates are those given in the paper but are obviously
         wrong.
         Position of 16 Elements of N Are Undetermined.
         Position of 32 Elements of O Are Undetermined.
         Position of 48 Elements of H Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +2 8 f 0.129    0          0.139       1.       0
O 1  -2 8 f 0.251    0          0.159       1.       0
O 2  -2 8 f 0.236    0          0.107       1.       0
O 3  -2 8 f 0.091    0          0.493       1.       0
O 4  -2 8 f 0.008    0          0.155       1.       0
O 5  -2 8 f 0.125    0.25       0.141       1.       0
*end for ICSD #28281

正如comments所言：obviously wrong.

求助完整原子的占位信息！币不多，感激很多！