++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP  - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME  +
+  COPYRIGHT(c) 2001 Bruker-AXS                         All Rights Reserved  +
+  2008src0008                           started at 13:57:47 on 10-Jan-2008  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   32.138    8.508   11.674    90.00   110.27    90.00

   16182 Reflections read from file 2008src0008.hkl; mean (I/sigma) =    2.98


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All

N (total) =           0   8035   8035      0   8050   8035  10775  10733  16182
N (int>3sigma) =      0   2240   2240      0   2405   2240   3456   3374   5075
Mean intensity =    0.0  138.1  138.1    0.0  136.3  138.1  164.8  152.2  158.6
Mean int/sigma =    0.0    2.9    2.9    0.0    3.0    2.9    3.3    3.2    3.2

Lattice type: C chosen          Volume:      2994.24

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DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix): 
    0.0000 -1.0000  0.0000    0.0000  0.0000 -1.0000    0.5000 -0.5000  0.0000

Unitcell:       8.508   11.674   16.623   70.43   75.17   90.00

Niggli form:     a.a =     72.39      b.b =    136.27      c.c =    276.31
                 b.c =     65.00      a.c =     36.20      a.b =      0.00

-------------------------------------------------------------------------------

Search for higher metric symmetry
Identical indices and Friedel opposites combined before calculating R(sym)
------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   MONOCLINIC   C-lattice   R(sym) = 0.102 [   2582]
Cell:   32.138   8.508  11.674   90.00  110.27   90.00    Volume:      2994.24
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option B: FOM = 0.000 deg.   MONOCLINIC   I-lattice   R(sym) = 0.102 [   2582]
Cell:   11.674   8.508  30.151   90.00   91.02   90.00    Volume:      2994.24
Matrix: 0.0000  0.0000 -1.0000  0.0000  1.0000  0.0000  1.0000  0.0000  1.0000

Option A selected

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SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All

N (total) =           0   8035   8035      0   8050   8035  10775  10733  16182
N (int>3sigma) =      0   2240   2240      0   2405   2240   3456   3374   5075
Mean intensity =    0.0  138.1  138.1    0.0  136.3  138.1  164.8  152.2  158.6
Mean int/sigma =    0.0    2.9    2.9    0.0    3.0    2.9    3.3    3.2    3.2


Crystal system M and Lattice type C selected

Mean |E*E-1| = 0.867 [expected .968 centrosym and .736 non-centrosym]

Chiral flag NOT set



Systematic absence exceptions:

         -c- 

N       737
N I>3s    4
<I>    15.8
<I/s>   0.7


Identical indices and Friedel opposites combined before calculating R(sym)

Option  Space Group  No.  Type  Axes  CSD  R(sym) N(eq)  Syst. Abs.   CFOM

[A] C2/c           # 15  centro   1  3696  0.102   2582  0.7 /  3.2   5.02
[B] Cc             #  9  non-cen  1   566  0.102   2582  0.7 /  3.2   5.85

Option [<] chosen

-------------------------------------------------------------------------------

INTENSITY STATISTICS FOR DATASET # 1  2008src0008.hkl

 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma)

 Inf - 1.90      62    131     47.3     6.57     764.7   22.83  0.4389  0.0447
1.90 - 1.45      69    132     52.3     7.79     271.9   16.82  0.5324  0.0600
1.45 - 1.25      69    135     51.1     5.70     166.7   11.39  0.5918  0.0889
1.25 - 1.10      81    166     48.8     5.05     123.4   10.14  0.6576  0.0943
1.10 - 1.00      89    176     50.6     4.48      82.1    5.94  0.7352  0.1230
1.00 - 0.90     126    255     49.4     3.84      50.7    4.72  0.8002  0.1829
0.90 - 0.85      89    173     51.4     3.50      28.7    2.95  1.1219  0.3271
0.85 - 0.80     107    222     48.2     2.91      25.6    2.37  1.1602  0.4568
0.80 - 0.75     137    283     48.4     2.17      22.5    1.95  1.0674  0.6445
0.75 - 0.70     116    362     32.0     0.95      30.8    1.93  0.6174  0.5938
0.70 - 0.65     107    481     22.2     0.67      23.3    1.40  0.9422  0.6356
0.65 - 0.60      81    649     12.5     0.33      15.7    1.08  1.0838  0.8603
0.60 - 0.54      56   1054      5.3     0.13      11.1    0.61  1.4581  1.4354
------------------------------------------------------------------------------
0.65 - 0.54     137   1703      8.0     0.20      13.8    0.89  1.2014  1.0492
 Inf - 0.54    1189   4219     28.2     1.93      99.0    5.54  0.5434  0.1448

Merged [A],  lowest resolution =  6.28 Angstroms,   2358 outliers downweighted

-------------------------------------------------------------------------------

Current dataset is # 1  2008src0008.hkl

-------------------------------------------------------------------------------

Determination of unit-cell contents

Formula: C14H29Cl2N9O7P6                                   

Formula weight =    692.18

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.535,
non-H atomic volume =  19.7  and following cell contents and analysis:

 C      56.00    24.29 %              H     116.00     4.22 %
 N      36.00    18.22 %              O      28.00    16.18 %
 P      24.00    26.85 %              Cl      8.00    10.24 %

F(000) =    1424.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.59


-------------------------------------------------------------------------------

File 2008src0008.ins set up as follows:

TITL 2008src0008 in Abm2 
CELL 0.71073  32.1378   8.5084  11.6735  90.000 110.275  90.000
ZERR    4.00   0.0021   0.0006   0.0005   0.000   0.004   0.000
LATT -5
SYMM -X, -Y, Z
SYMM X, 0.5-Y, Z
SYMM -X, 0.5+Y, Z
SFAC C H N O P CL
UNIT 56 116 36 28 24 8
TEMP 0.01
TREF
HKLF 4
END 

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