++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  07skc0016                                started at 07:34:32 on 18-FEB-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    5.765    8.291    9.077    87.56    73.57    81.60

    5633 Reflections read from file 07skc0016.hkl; mean (I/sigma) =    7.04


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

N (total) =           0   2825   2863   2818   2841   4253   3735   3757   5633
N (int>3sigma) =      0   1942   1933   1901   1991   2888   2532   2573   3857
Mean intensity =    0.0  215.8  233.7  233.8  230.9  227.8  240.9  214.6  220.5
Mean int/sigma =    0.0    7.1    7.2    7.0    7.2    7.1    7.1    7.1    7.1

Lattice type: P chosen          Volume:       411.70

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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:       5.765    8.291    9.077   87.56   73.57   81.60

Niggli form:     a.a =     33.24      b.b =     68.74      c.c =     82.40
                 b.c =      3.21      a.c =     14.80      a.b =      6.98

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.053 [  3750]
Cell:    5.765   8.291   9.077   87.56   73.57   81.60    Volume:       411.70
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   2825   2863   2818   2841   4253   3735   3757   5633
N (int>3sigma) =      0   1942   1933   1901   1991   2888   2532   2573   3857
Mean intensity =    0.0  215.8  233.7  233.8  230.9  227.8  240.9  214.6  220.5
Mean int/sigma =    0.0    7.1    7.2    7.0    7.2    7.1    7.1    7.1    7.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.959 [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  0.053  3750   0.0 /  7.1   1.43
[B] P1             #  1  chiral   1   700  0.053  3750   0.0 /  7.1   6.54

Option [A] chosen

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Determination of unit-cell contents

Formula: C6H13O5N1                                         

Formula weight =    179.17

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.445,
non-H atomic volume =  17.2  and following cell contents and analysis:

 C      12.00    40.22 %              H      26.00     7.31 %
 N       2.00     7.82 %              O      10.00    44.65 %

F(000) =     192.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.13


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Determination of unit-cell contents

Formula: C6H13O5N1                                         

Formula weight =    179.17

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.445,
non-H atomic volume =  17.2  and following cell contents and analysis:

 C      12.00    40.22 %              H      26.00     7.31 %
 N       2.00     7.82 %              O      10.00    44.65 %

F(000) =     192.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.13


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File 07skc0016p-1.ins set up as follows:

TITL 07skc0016p-1 in P-1   
CELL 0.71073   5.7652   8.2911   9.0772  87.558  73.569  81.599
ZERR    2.00   0.0004   0.0005   0.0004   0.004   0.004   0.003
LATT  1
SFAC C H N O
UNIT 12 26 2 10
TEMP 0.01
TREF
HKLF 4
END 

    5633 Reflections written to new reflection file 07skc0016p-1.hkl

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