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lightboy(½ð±Ò+10): ¡ï¡ï¡ïºÜÓаïÖú ¶àл¡£ 2011-12-23 14:24:25
Urea?

*data for   ICSD #24655
Coll Code   24655
Rec  Date   1980/01/01
Mod  Date   2007/08/01
Chem Name   Urea
Structured  C O (N H2)2
Sum         C1 H4 N2 O1
ANX         AXY2
Min Name    Urea
D(calc)     1.32
Title       The structure of urea. Interatomic distances and resonance in urea
            and related compounds
Author(s)   Vaughan, P.;Donohue, J.
Reference   Acta Crystallographica (1,1948-23,1967)
            (1952), 5, 530-535
Unit Cell   5.661 5.661 4.712 90. 90. 90.
Vol         151.01
Z           2
Space Group P -4 21 m
SG Number   113
Cryst Sys   tetragonal
Pearson     tP16
Wyckoff     e c2
R Value     .099
Red Cell    P  4.712 5.661 5.661 90 90 90 151.005
Trans Red   0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments    R(without H)=0.11, H-positions not given
            AE: C: N2 O; O: C; N: C H2; isolated molecules
            Electron structure calculation
            Compound with mineral name: Urea
            The structure has been assigned a PDF number (calculated
            powder diffraction data): 01-073-2106
            The structure has been assigned a PDF number (experimental
            powder diffraction data): 28-2015
            Structure type prototype : Urea
            Structure type : Urea
            X-ray diffraction from single crystal
            Position of 8 Elements of H Are Undetermined.
Atom  #   OX   SITE      x           y           z           SOF      H
C    1  +4    2 c   0           0.5         0.3308(30)     1.         0   
O    1  -2    2 c   0           0.5         0.5987(20)     1.         0   
N    1  -3    4 e   0.1429(20)  0.6429(20)  0.1848(18)     1.         H2   
Lbl  Type      B11         B22         B33         B12         B13         B23
C1   C4+   3.9         3.9         1.9         0           0           0           
O1   O2-   3.9         3.9         1.9         0           0           0           
N1   N3-   3.9         3.9         1.9         0           2.8         2.8         
*end for    ICSD #24655
OneforAll,AllforOne
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