++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0060                                started at 13:06:27 on 06-OCT-0  +
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Original cell in Angstroms and degrees:

    6.540    9.499   10.224    91.51    91.39   107.35

   13267 Reflections read from file 06skc0060.hkl; mean (I/sigma) =   10.93


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

N (total) =           0   6619   6625   6618   6648   9931   8850   8816  13267
N (int>3sigma) =      0   4371   4439   4474   4501   6642   5894   5875   8858
Mean intensity =    0.0  348.7  336.5  330.8  350.7  338.7  344.7  333.7  336.9
Mean int/sigma =    0.0   11.0   11.0   11.2   11.2   11.1   11.1   10.9   11.0

Lattice type: P chosen          Volume:       605.68

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DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.540    9.499   10.224   91.51   91.39  107.35

Niggli form:     a.a =     42.77      b.b =     90.23      c.c =    104.52
                 b.c =     -2.55      a.c =     -1.62      a.b =    -18.52

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.038 [ 10481]
Cell:    6.540   9.499  10.224   91.51   91.39  107.35    Volume:       605.68
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  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   6619   6625   6618   6648   9931   8850   8816  13267
N (int>3sigma) =      0   4371   4439   4474   4501   6642   5894   5875   8858
Mean intensity =    0.0  348.7  336.5  330.8  350.7  338.7  344.7  333.7  336.9
Mean int/sigma =    0.0   11.0   11.0   11.2   11.2   11.1   11.1   10.9   11.0


Crystal system A and Lattice type P selected

Mean |E*E-1| = 1.062 [expected .968 centrosym and .736 non-centrosym]

Chiral flag NOT set
Systematic absences not required for triclinic

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

[A] P-1            #  2  centro   1  8646  0.038 10481   0.0 / 11.0   1.80
[B] P1             #  1  chiral   1   700  0.038 10481   0.0 / 11.0  11.68

Option [A] chosen

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Determination of unit-cell contents

Formula: C9H12O4N2                                         

Formula weight =    212.21

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.164,
non-H atomic volume =  20.2  and following cell contents and analysis:

 C      18.00    50.94 %              H      24.00     5.70 %
 N       4.00    13.20 %              O       8.00    30.16 %

F(000) =     224.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.09


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File 06skc0060p-1.ins set up as follows:

TITL 06skc0060p-1 in P-1   
CELL 0.71073   6.5398   9.4992  10.2235  91.506  91.388 107.346
ZERR    2.00   0.0002   0.0004   0.0003   0.002   0.002   0.002
LATT  1
SFAC C H N O
UNIT 18 24 4 8
TEMP 0.21
TREF
HKLF 4
END 

   13267 Reflections written to new reflection file 06skc0060p-1.hkl

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