++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04skc0007                                started at 14:43:12 on 31-AUG-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.376    7.624   10.211    88.86    71.01    82.34

    9408 Reflections read from file 04skc0007.hkl; mean (I/sigma) =    3.48


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

N (total) =           0   4703   4715   4708   4703   7063   6291   6274   9408
N (int>3sigma) =      0   1932   1953   1979   1947   2932   2614   2610   3929
Mean intensity =    0.0  142.6  158.9  169.7  166.3  157.1  149.6  153.1  156.7
Mean int/sigma =    0.0    3.5    3.6    3.6    3.6    3.6    3.6    3.6    3.6

Lattice type: P chosen          Volume:       537.95

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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:       7.376    7.624   10.211   88.86   71.01   82.34

Niggli form:     a.a =     54.41      b.b =     58.13      c.c =    104.26
                 b.c =      1.55      a.c =     24.50      a.b =      7.50

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.143 [  7353]
Cell:    7.376   7.624  10.211   88.86   71.01   82.34    Volume:       537.95
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   4703   4715   4708   4703   7063   6291   6274   9408
N (int>3sigma) =      0   1932   1953   1979   1947   2932   2614   2610   3929
Mean intensity =    0.0  142.6  158.9  169.7  166.3  157.1  149.6  153.1  156.7
Mean int/sigma =    0.0    3.5    3.6    3.6    3.6    3.6    3.6    3.6    3.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.908 [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  0.143  7353   0.0 /  3.6   3.17
[B] P1             #  1  chiral   1   700  0.143  7353   0.0 /  3.6   5.89

Option [A] chosen

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Determination of unit-cell contents

Formula: C8H12O6N2                                         

Formula weight =    232.20

Tentative Z (number of formula units/cell) =   4.0  giving rho = 2.867,
non-H atomic volume =   8.4  and following cell contents and analysis:

 C      32.00    41.38 %              H      48.00     5.21 %
 N       8.00    12.07 %              O      24.00    41.34 %

F(000) =     488.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.25


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File 04skc0007p-1.ins set up as follows:

TITL 04skc0007p-1 in P-1   
CELL 0.71073   7.3760   7.6241  10.2107  88.858  71.015  82.337
ZERR    4.00   0.0015   0.0025   0.0028   0.025   0.015   0.020
LATT  1
SFAC C H N O
UNIT 32 48 8 24
TEMP 0.06
TREF
HKLF 4
END 

    9408 Reflections written to new reflection file 04skc0007p-1.hkl

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