++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  07skc0009                                started at 08:45:49 on 12-FEB-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.306   10.857   15.669    71.63    77.61    81.80

   19972 Reflections read from file 07skc0009.hkl; mean (I/sigma) =    4.17


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

N (total) =           0   9950  10020   9878   9954  14924  13363  13371  19972
N (int>3sigma) =      0   4599   4576   3997   4458   6586   6067   6102   9066
Mean intensity =    0.0  117.3  117.7   59.1  104.2   98.2  111.7  109.5  108.8
Mean int/sigma =    0.0    4.4    4.4    3.8    4.3    4.2    4.3    4.3    4.3

Lattice type: P chosen          Volume:      1305.36

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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:       8.306   10.857   15.669   71.63   77.61   81.80

Niggli form:     a.a =     68.99      b.b =    117.87      c.c =    245.51
                 b.c =     53.62      a.c =     27.93      a.b =     12.86

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.086 [ 13986]
Cell:    8.306  10.857  15.669   71.63   77.61   81.80    Volume:      1305.36
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   9950  10020   9878   9954  14924  13363  13371  19972
N (int>3sigma) =      0   4599   4576   3997   4458   6586   6067   6102   9066
Mean intensity =    0.0  117.3  117.7   59.1  104.2   98.2  111.7  109.5  108.8
Mean int/sigma =    0.0    4.4    4.4    3.8    4.3    4.2    4.3    4.3    4.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.942 [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  0.086 13986   0.0 /  4.3   2.40
[B] P1             #  1  chiral   1   700  0.086 13986   0.0 /  4.3   6.73

Option [A] chosen

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Determination of unit-cell contents

Formula: C12H23O6N1                                        

Formula weight =    277.31

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.411,
non-H atomic volume =  17.2  and following cell contents and analysis:

 C      48.00    51.97 %              H      92.00     8.36 %
 N       4.00     5.05 %              O      24.00    34.62 %

F(000) =     600.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.11


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File 07skc0009p-1.ins set up as follows:

TITL 07skc0009p-1 in P-1   
CELL 0.71073   8.3059  10.8568  15.6687  71.627  77.606  81.799
ZERR    4.00   0.0004   0.0008   0.0011   0.003   0.004   0.004
LATT  1
SFAC C H N O
UNIT 48 92 4 24
TEMP 0.02
TREF
HKLF 4
END 

   19972 Reflections written to new reflection file 07skc0009p-1.hkl

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