                                                                                            "SDEMO     "  PLATON-GENERAL   Page    1
====================================================================================================================================
PLATON(V-171108)-Run for: SDEMO                                                                           TIME: Nov 17 12:19:29 2008
====================================================================================================================================
                                                                                                              (C) 1980-2008 A.L.Spek
                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: P)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =       4.00070  Angstrom                alpha =       90.0540 Degree             a  =    4.001     alpha  =   90.05  V  =   517.0
b =       7.73000                           beta =       94.0760                    b  =    7.730     beta   =   94.08              
c =      16.75970                          gamma =       90.0528                    c  =   16.760     gamma  =   90.05              

V =        516.99 Cubic-Angstrom          d(100) =      3.9906   Angstrom                        Niggli Values                      
                                          d(010) =      7.7300                              16.006    59.753   280.888
Lambda(MoKa) =   0.71073 Angstrom         d(001) =     16.7173                              -0.122    -4.766    -0.029

                                                ==========================
=============================================== Orthogonalization Matrices =========================================================
                                                ==========================

(See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236)

(XO)   (   4.00070  -0.00712  -1.19127 ) (X)   ,   (X)   (   0.24996   0.00023   0.01781 ) (XO)      Orthogonal Axes AO, BO and CO  
(YO) = (         0   7.73000  -0.01689 )*(Y)   ,   (Y) = (         0   0.12937   0.00013 )*(YO)             are defined as:         
(ZO)   (         0         0  16.71730 ) (Z)   ,   (Z)   (         0         0   0.05982 ) (ZO)     AO // A, CO // C*, BO // CO X AO
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    2
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SPGR - Determine SpaceGroup from Observed Extinctions for: SDEMO    
================================================================================
:: Reflection Data are READ from File : spgr.hkl - ( OBS-Data)
:: Reflection Data are READ from File : spgr.hkl - ( OBS-Data)

Intensity Distribution
================================================================================

sh st/l  Ang     #  0.25   1.0   2.0  0 Percent  Distr. for I gt 2.0 s(I)  100
================================================================================
 1 0.30 1.66   370  86.2  83.0  82.7  *********************************.......
 2 0.38 1.32   274  83.6  74.8  73.0  *****************************...........
 3 0.44 1.15   329  86.9  82.7  80.5  ********************************........
 4 0.48 1.04   276  83.7  77.5  74.6  ******************************..........
 5 0.52 0.97   260  74.2  61.5  57.7  ***********************.................
 6 0.55 0.91   326  77.0  57.7  53.4  *********************...................
 7 0.58 0.87   250  71.2  59.2  52.4  *********************...................
 8 0.60 0.83   296  60.8  44.3  37.8  ***************.........................
 9 0.63 0.80   218  59.6  41.7  32.6  *************...........................
10 0.65 0.77   319  60.8  38.6  31.7  *************...........................
                                    I                   I                   I
                                    0%                 50%                100%

Analysis of General Reflections for Bravais Centering                           

Nr     Ex. Condition    Aver(I/sig(I)) Number of Refl  I/sigI            .T/F.  
                        .True. .False. .True. .False.   Max.F    H  K  L Ratio
==============================================================================
 1       HKL:H+K=2N      12.44   13.32   1467   1447   220.39   -1  0  1   0.9  
 2       HKL:H+L=2N      13.93   11.84   1447   1467   171.67   -1  1 -2   1.2  
 3       HKL:K+L=2N      13.20   12.56   1454   1460   220.39   -1  0  1   1.1  
 4       HKL:H+K+L=2N    14.13   11.62   1458   1456   221.68   -1  1  1   1.2  
 5       HKL:-H+K+L=3N   12.96   12.84    970   1944   220.39   -1  0  1   1.0  
 6       HKL:H-K+L=3N    12.88   12.88    972   1942   221.68   -1  1  1   1.0  
41       HKL:H=2N        13.08   12.61   1654   1260   221.68   -1  1  1   1.0  
42       HKL:K=2N        11.64   14.28   1549   1365   221.68   -1  1  1   0.8  
43       HKL:L=2N        12.81   12.95   1457   1457   221.68   -1  1  1   1.0  
44       HKL:H=3N        13.48   12.45   1211   1703   221.68   -1  1  1   1.1  
45       HKL:K=3N        11.15   13.94   1107   1807   221.68   -1  1  1   0.8  
46       HKL:L=3N        12.30   13.17    980   1934   221.68   -1  1  1   0.9  
47       -HKL, H-KL=3N   13.13   12.56   1615   1299   219.30    1  1 -1   1.0  
48       -HKL:K2,KL4P2   13.01   11.37   2677    237    70.47    2  0  2   1.1  
49       -HKL:H2,HL4P2   12.71   15.16   2710    204    86.25    0  1  2   0.8  
50       -HKL:H2,HK4P2   12.65   14.45   2549    365   118.07    0  2 -3   0.9  
51       HKL:H+2L=3N     11.99   13.32    975   1939   221.68   -1  1  1   0.9  
:: No Extinction Conditions Found
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    3
====================================================================================================================================

Possible 2-Fold Axes - 2-Axis Crit = 0.20, Exp. Error = 0.40 Deg., LATT = P     
--------------------------------------------------------------------------------
                 Rows      Products       Angle Between Two Direct Axes         
Nr   D    N Direct  Recip Dot Delta   1    2    3    4    5    6    7    8    9 
--------------------------------------------------------------------------------
 1  7.730 0  0 1 0  0 1 0  1 0.078    0.                                        

==== Transformation Matrix: Input (a,b,c) to Conventional Cell(a', b', c') ==== 
--------------------------------------------------------------------------------
(a')   ( 1.000 0.000 0.000) (a)   (x')   ( 1.000 0.000 0.000) (x)  Metrically   
(b') = ( 0.000 1.000 0.000) (b).  (y') = ( 0.000 1.000 0.000) (y)  Monoclinic   
(c')   ( 0.000 0.000 1.000) (c)   (z')   ( 0.000 0.000 1.000) (z)  FOM:  0.078  

                Latt     a       b       c     Alpha   Beta  Gamma      Volume  
--------------------------------------------------------------------------------
Input Cell        P     4.001   7.730  16.760  90.05  94.08  90.05      516.99  
Reduc Cell        P     4.001   7.730  16.760  90.05  94.08  90.05      517.00  
Conv. Cell       mP     4.001   7.730  16.760  90.05  94.08  90.05      516.99  
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    4
====================================================================================================================================

Cell Transformations to Optional Crystal System, Lattice Type and Laue Class    

Note: %Ct  = percentage of Completeness
      %Nav = Percentage of Symmetry Averaged Reflections


 # Latt Laue Rav %Ct %Nav       Transformation Matrix / Cell + Volume           
 1 = aP    -1   0   0   0  1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
                           4.001  7.730 16.760  90.05  94.08  90.05      517. 
 2 = mP   2/m   4 100  49  1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
                           4.001  7.730 16.760  90.05  94.08  90.05      517. 
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    5
====================================================================================================================================

Nz-Test Statistics
==================
Shell 1 28.46 45.38 55.38 57.69 59.23 63.08 64.62 67.69 72.31 75.38   130 1000.0
Shell 2 23.68 35.53 40.79 50.00 58.55 61.84 65.79 67.76 72.37 74.34   152  222.0
Shell 3 19.19 32.32 46.46 51.52 57.07 63.13 64.65 68.18 71.21 73.74   198  129.4
Shell 4 25.58 41.86 50.58 53.49 57.56 61.63 66.28 69.19 70.93 72.09   172  127.1
Shell 5 27.06 35.29 38.24 44.71 48.82 55.29 57.65 62.94 67.65 70.00   170   63.7
Shell 6 26.15 40.37 45.41 51.38 55.50 59.63 63.76 66.06 68.35 72.02   218   36.6
Shell 7 33.52 39.56 45.60 48.90 52.20 54.40 56.59 58.79 61.54 64.84   182   33.2
Shell 8 32.50 39.00 41.50 50.00 55.50 56.00 58.50 63.00 64.00 67.50   200   17.9
Shell 9 35.71 39.29 42.26 46.43 55.95 61.90 65.48 66.67 69.05 70.83   168   13.3
Shell10 37.56 41.18 44.34 49.77 58.37 64.25 66.97 68.78 70.14 71.49   221   13.1

   z ->   0.1   0.2   0.3   0.4   0.5   0.6   0.7   0.8   0.9   1.0
Av3: 6  24.49 37.46 45.17 50.27 54.74 59.92 63.08 66.59 69.53 71.96
NonCent  9.52 18.13 25.92 32.97 39.35 45.12 50.34 55.07 59.34 63.21
CentroS 24.81 34.53 41.87 47.38 52.05 56.14 59.72 62.89 65.72 68.33

Normalized N(z) curves ( 70 Percent Centric)
===========================================

   z ->   0.1   0.2   0.3   0.4   0.5   0.6   0.7   0.8   0.9   1.0
Av3: 6  14.10 17.58 16.63 13.80 11.02  9.55  6.62  4.52  2.32 -0.00
NonCent  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
CentroS 17.98 20.86 21.37 20.05 17.88 15.14 11.89  8.23  4.22 -0.00
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    6
====================================================================================================================================

Analysis of Systematic Absences                                                 
===============================
Nr     Ex. Condition    Aver(I/sig(I)) Number of Refl  I/sigI            .T/F.  
                        .True. .False. .True. .False.   Max.F    H  K  L Ratio
==============================================================================
 1       HKL:H+K=2N      12.44   13.32   1467   1447   220.39   -1  0  1   0.9  
 2       HKL:H+L=2N      13.93   11.84   1447   1467   171.67    1 -1  2   1.2  
 3       HKL:K+L=2N      13.20   12.56   1454   1460   220.39   -1  0  1   1.1  
 4       HKL:H+K+L=2N    14.13   11.62   1458   1456   221.68   -1  1  1   1.2  
 5       HKL:-H+K+L=3N   12.96   12.84    970   1944   220.39   -1  0  1   1.0  
 6       HKL:H-K+L=3N    12.88   12.88    972   1942   221.68   -1  1  1   1.0  
 7       0KL:K=2N        15.96   20.94    374    342   147.67    0 -1  1   0.8  
 8       0KL:L=2N        19.84   16.89    352    364   147.67    0 -1  1   1.2  
 9       0KL:K+L=2N      20.44   16.28    354    362   118.07    0 -2  3   1.3  
10       H0L:H=2N        10.25   12.96    212    179   220.39   -1  0  1   0.8  
11       H0L:L=2N        11.31   11.66    194    197   220.39   -1  0  1   1.0  
12 ?  ny H0L:H+L=2N      22.81    0.45    193    198    17.67    1  0  0  50.5  
13       HK0:H=2N        10.48   16.16     30     38   115.33   -1  1  0   0.6  
14       HK0:K=2N        17.86   10.74     52     46   115.33   -1  1  0   1.7  
15       HK0:H+K=2N      19.10    9.56     44     44    56.00   -1  2  0   2.0  
16 > 21x H00:H=2N        30.94    6.35      4      6    17.67    1  0  0   4.9  
17 E 21y 0K0:K=2N        33.06    0.22     10     10     1.50    0  3  0 148.0  
18 E 21z 00L:L=2N        25.15    0.06     36     40     1.00    0  0 13 429.0  
19       0KL:K+L=4N      21.77   17.20    178    538   139.29    0  1  1   1.3  
20 >  dy H0L:H+L=4N      25.95    6.72     97    294    70.46   -1  0  7   3.9  
21 >  dz HK0:H+K=4N      27.14   10.56     20     68   104.39    1  1  0   2.6  
22       H00:H=4N         1.80   19.78      2      8    69.43    2  0  0   0.1  
23 ? 41y 0K0:K=4N        65.38    4.45      4     16    24.00    0  6  0  14.7  
24 ? 41z 00L:L=4N        30.09    5.47     20     56    65.80    0  0  6   5.5  
25       HHL:L=2N        16.84   19.81     64     68   219.30   -1 -1  1   0.9  
26       HHL:H=2N        10.48   24.74     59     73   219.30   -1 -1  1   0.4  
27       HHL:H+L=2N      17.40   19.37     67     65   171.15    1  1  2   0.9  
28       HHL:2H+L=4N     20.21   17.78     32    100   219.30   -1 -1  1   1.1  
29       H-HL:H+L=3N     22.22   16.61     44     88   154.35   -1  1  3   1.3  
30       H-HL:-H+L=3N    15.56   19.95     44     88   221.68   -1  1  1   0.8  
31 > 61z 00L:L=6N        21.50   10.15     12     64    56.00    0  0  4   2.1  
32       HH0:H=2N        19.10   55.20      2      2   104.39    1  1  0   0.3  
33       H-HL:L=2N       17.02   19.86     64     68   221.68   -1  1  1   0.9  
34       HHL:L=3N        15.50   19.71     42     90   219.30   -1 -1  1   0.8  
35       H-2HL:L=2N      14.70   15.50     48     51    78.03    1 -2  7   0.9  
36       -2HHL:L=2N      12.25   14.17     32     33    65.64   -2  1  1   0.9  
37       H-2HL:L=3N      16.64   14.42     31     68    80.22   -1  2  2   1.2  
38       -2HHL:L=3N      11.07   14.18     20     45    67.31    2 -1  4   0.8  
39       00L:L=3N         9.25   13.52     28     48    56.00    0  0  4   0.7  
40       H-HL:H=2N       10.90   24.61     59     73   221.68   -1  1  1   0.4  
41       HKL:H=2N        13.08   12.61   1654   1260   221.68   -1  1  1   1.0  
42       HKL:K=2N        11.64   14.28   1549   1365   221.68   -1  1  1   0.8  
                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    7
====================================================================================================================================
43       HKL:L=2N        12.81   12.95   1457   1457   221.68   -1  1  1   1.0  
44       HKL:H=3N        13.48   12.45   1211   1703   221.68   -1  1  1   1.1  
45       HKL:K=3N        11.15   13.94   1107   1807   221.68   -1  1  1   0.8  
46       HKL:L=3N        12.30   13.17    980   1934   221.68   -1  1  1   0.9  

NOTE: Reflections obscured by Beamstop Excluded from Statistics
      5 0 0 etc. not included in Exception list (Fe?)

Extinction Conditions have been Marked with E when
     <I/Sig>(.F.) <  1.0 .and. Ratio(.T./.F.) >  2.5
.or. <I/Sig>(.F.) <  1.5 .and. Ratio(.T./.F.) >  5.0
.or. <I/Sig>(.F.) <  2.5 .and. Ratio(.T./.F.) > 10.0
.or. <I/Sig>(.F.) < 10.0 .and. Ratio(.T./.F.) > 20.0
.or. <I/Sig>(.F.) < 50.0 .and. Ratio(.T./.F.) >100.0

                                                                                            "SDEMO     "  PLATON-SPGRfrEx  Page    8
====================================================================================================================================

Tentative Space Group Assignment - (Please Check Carefully)
================================================================================

:: NOTE: Space Group Determination Pitfalls:
         Twinning, Pseudo-Symmetry, Mult.Refl.

Candidate Space Groups in ( 1.00 0.00 0.00/ 0.00 1.00 0.00/ 0.00 0.00 1.00) Cell
================================================================================

Name      #  AbsFreq StandSet.     R(av)Perc. N  A/C-Prob                       
--------------------------------------------------------------------------------
P21/n    14 30824  P21/c   :A-B-N    4.39   629  70        C        
P21       4  5116  P21     :ABC      4.39   629  30 Chiral A        
                                                                                            "SDEMO     "  PLATON-SUMMARY   Page    9
====================================================================================================================================


                                                          ===========
********************************************************* N O T I C E **************************************************
                                                          ===========

- PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

- Output Values (Esd) may have been set to 99, 999 or 9999 to Avoid Format Overflow

- Derived Parameter SU's (= Esd's) may be Incorrect in Cases where Covariances in the Atom Parameters should have been taken
  into Account (e.g. Those Involving Atoms That were Refined with Constraints)

- ROUNDING, in particular of the Input Coordinate Data, may give deviating values for derived geometry parameters.
  However, differences should be within the associated esd-range.

- PLATON is NOT a Finished Program. The Implementation of Additional Options is Planned. Some of the More Advanced
  Features are Experimental and may Contain Loose Ends.

- The Communication of Glitches Encountered will be Appreciated: E-mail: a.l.spek@chem.uu.nl

- Recent versions of PLATON may be obtained by Anonymous FTP from xraysoft.chem.uu.nl

- More INFO can be found on http://www.cryst.chem.uu.nl/platon/


:: Input Xtal Data from File spgr.ins - Data Type SPF  

:: NORMAL END of PLATON :     9 Pages on FILE spgr.lis

:: SPGR.PAR     on :spgr.par
