UPPW-6
November 21, 2003

Problem :
        
ICDD 53-1910
C8H13MgNO6 - magnesium adipate glycinate
Wavelength : 1.5418
Reference : W. Marcoin, H. Duda, H. Rej, J. Appl. Cryst. 16 (1995) 41.
Comments : recrystallized from methanol

Not found in the Cambridge database CSD

2-theta  Intensity
11.580  11
13.810  23
15.270 100
19.900  17
21.200  40
21.680   4
22.160   4
23.320   7
25.410  10
26.910  15
27.840   4
28.280   6
28.800   5
30.850  54
32.300   3
33.290   6
35.950   6
38.310   6
39.130   5
40.900   8
41.830   9
44.450   8
45.550  10
47.060   4

RESULTS :

Most probable cell(s) according to the Participants :

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

TREOR (NM)      18.424(5)    8.909(2)   8.371(2)    90.       90.        90.      1374.0   
                                           M(17)=21     F17 = 28 (0.0081), 75)       
TREOR (SG)      18.424       8.908      8.371       90.       90.        90.      1373.8
                                           M(14)= 28    F14 = 38 (0.0075, 49) 

CRYSFIRE (RS)    8.812(4)   18.410(8)   8.371(3)    90.       90.        90.      1373.3
                                           M(20)=25                                  A-centered

TOPAS (AC)      18.4095      8.3723     8.9108      90.       90.        90.      1373
                                           FOM = 20.95                               C2221

AUTOX (VZ)       8.9193      8.3873    18.4393      90.       90.        90.      1379.4

McMaille (ALB)   One can always insert a monoclinic cell inside of a C-centered
                 orthorhombic cell. At this stage, you even do not know if the true
                 cell is not the monoclinic one.
      ortho     18.4111      8.9127     8.3732      90.       90.        90.      1374.0
                                          M(20)=14      F20 = 19 (0.0094, 108)
      mono       8.3798      8.9175    10.1196      90.      114.49      90.       688.1
                                          M(20)=19      F20 = 25 (0.0092, 87)


Results from NM and SG (TREOR), Alan Coelho (TOPAS), Robin Shirley (CRYSFIRE),
Victor Zlokazov (AUTOX) and Armel Le Bail (McMaille).

Plot by using WinPlotr on the McMaille results :

Orthorhombic cell -

Monoclinic cell :