UPPW-3
October 31, 2003

Problem :

ICDD 44-1794
C18H21ClN2.HCl
Chlorcyclizine hydochloride
Radiation CuKalpha : 1.54178 A
Filter : mono
Mica used as an internal standard
Ref: Bernstein, J., Zevin, L., Ben-Gurion University of the Negev, Beer-Sheva, Israel
ICDD Grant-in-Aid (1993)
Sample from the Sigma Chemical Company, St. Louis, Missouri, USA

Not listed in the Cambridge Structural Database.

d(A),  Intensity
8.3668   6
7.5134  19
7.2937   7
6.2809   1
5.8962  12
5.6632   3
5.2867   3
4.9458 100
4.8731  10
4.6755   2
4.5518  16
4.4779  18
4.3907  18
4.2716  14
4.1878  25
4.1414  16
4.0415  13
3.8320  21
3.7425   8
3.6297   7
3.5157   7
3.4149   2
3.2830   6
3.2213  18
3.1312   3
3.1021   8
3.0862   7
3.0244   7
2.9932   9
2.8932   4
2.8425   5
2.8248   5
2.7577   1
2.6626   4
2.6167   4
2.5852   2

Most probable cell(s) according to the Participants :

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

TREOR (NM)   16.748(9)  10.091(3)   11.803(6)    90.      116.38(4)   90.      1787.1   
                                            15      34 (0.0116, 51)      0            

TREOR (CL)   15.6111    10.0836     11.8070      90.      106.21      90.
                                            14      29                                P21/n

DICVOL (SP)  15.620(6)  10.089(3)   11.800(3)    90.      106.22(2)   90.      1785.5
                                            14  F36 26 (0.0106, 129)                  P

ITO13  (SP)  15.6356    10.0927     11.8120      90.      106.20      90.      1790.2 
                                            21                                        P

CRYSFIRE     15.616(6)  10.087(4)   11.797(5)    90.      106.220(4)  90.      1784.1
                                            21                                        P21 or P21/m

TOPAS        15.6292    10.0882     11.8099      90.      106.22      90.      1788.0
                                           GoF : 14.73                                P21/c
AUTOX        two proposals :
              9.911(3)  14.566(8)   11.332(4)   107.15(2) 105.85(3)   77.53(2) 1489.6
             11.812(4)  10.083(4)   16.772(6)    90.      116.42(2)   90.      1788.9

McMaille     15.644(9)  10.090(5)   11.814(7)    90.     106.18(3)   90.      1790.9
                                            20      47 (0.008, 52)

Results from NM (TREOR), CL (TREOR), SP (DICVOL91 and ITO13), Robin Shirley (CRYSFIRE), 
Arnt Kern (TOPAS), Victor Zlokazov and Armel Le Bail (McMaille).

Plot of the McMaille result by Winplotr :