UPPW-1
October 20, 2003

Problem :

ICDD 49-2190
C14H9NO4 - 3-Amino-alizarin
ICDD Grant-in-Aid (1997)
"Any unindexed patterns require special justification to be
accepted in the PDF. In particular, strong evidence of phase
purity would be essential"
Radiation : CuKalpha1   1.54056 A
Filter : Ni
Pattern taken at 22(2)°C
CAS # ; 3963-78-8
sample recrystallized from nitrobenzene
internal standard : aluminum
Ref : Yatsenko, A., Moscow State Univ., Dept. of
Chemistry, Russia

d(A) - intensity
10.5296 23
7.2005  54
6.8185  25
6.5949 100
6.1710  23
5.7562  41
5.3175  91
5.2432  12
4.9734  13
4.5430   8
4.4644   3
4.4037   6
4.0997  16
4.0572  14
3.9151  31
3.8394  14
3.7307   7
3.6060   5
3.5000   2
3.4147  18
3.3954   5
3.3026   7
3.2783   4
3.2396   1
3.1688   3
3.1500   2
3.1067   6
3.0610  13
Etc

Most probable cell(s) according to the Participants :

Program       a          b           c        alpha     beta     gamma       V     
                                            M(20)       F 20         Unindexed    Spacegroup

TREOR      13.798(2)   8.498(2)   10.597(4)   90.      98.13(4)   90.      1230.1   
                                            25      55 (0.0087, 42)     0

TOPAS      10.6194     8.4952     13,8065     90.      81.72      90.      1232.6     
                                               GoF = 17.52              0            P21/c

CRYSFIRE   13.809(8)   8.502(5)   10.620(7)   90.      98.220(5)  90.      1234.0
                                            22                          0            P21/a

McMaille   10.618(6)   8.501(6)   13.808(8)   90.      98.23(5)   90.      1233.6 
                                            20      40 (0.0116, 43)     0

ITO13      14.778(3)  14.647(2)   13.372(2)   95.10(1) 111.09(1)  94.52(1) 2670.8
                                                                        0

LZON       27.343     16.846      21.033      90.       98.06     90.      9592.5    P21/a
                                            15                          0

AUTOX      13.792(3)   8.477(1)   10.630(2)   90.       98.17(3)  90.      1230.2

Results from NM and Simona Galli (TREOR : two times identical result), Arnt Kern (TOPAS), 
Robin Shirley (CRYSFIRE), Armel Le Bail (McMaille), SR (ITO13), EL (LZON), Victor Zlokazov
(AUTOX).

The WinPLOTR output from McMaille