++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0027                                started at 17:58:27 on 19-SEP-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.528    9.403    9.991    64.27    68.17    74.18

   13651 Reflections read from file 06skc0027.hkl; mean (I/sigma) =    6.05


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

N (total) =           0   6847   6773   6828   6826  10224   9086   9075  13651
N (int>3sigma) =      0   4049   4138   4143   4104   6165   5380   5434   8148
Mean intensity =    0.0  191.9  200.2  198.2  199.2  196.8  185.4  183.7  192.9
Mean int/sigma =    0.0    6.0    6.3    6.1    6.1    6.1    6.0    6.1    6.1

Lattice type: P chosen          Volume:       586.06

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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:       7.528    9.403    9.991   64.27   68.17   74.18

Niggli form:     a.a =     56.66      b.b =     88.41      c.c =     99.82
                 b.c =     40.79      a.c =     27.96      a.b =     19.30

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.067 [ 10960]
Cell:    7.528   9.403   9.991   64.27   68.17   74.18    Volume:       586.06
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   6847   6773   6828   6826  10224   9086   9075  13651
N (int>3sigma) =      0   4049   4138   4143   4104   6165   5380   5434   8148
Mean intensity =    0.0  191.9  200.2  198.2  199.2  196.8  185.4  183.7  192.9
Mean int/sigma =    0.0    6.0    6.3    6.1    6.1    6.1    6.0    6.1    6.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.939 [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  0.067 10960   0.0 /  6.1   1.73
[B] P1             #  1  chiral   1   700  0.067 10960   0.0 /  6.1   5.91

Option [A] chosen

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Determination of unit-cell contents

Formula: C9H14O6N2                                         

Formula weight =    246.22

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.395,
non-H atomic volume =  17.2  and following cell contents and analysis:

 C      18.00    43.90 %              H      28.00     5.73 %
 N       4.00    11.38 %              O      12.00    38.99 %

F(000) =     260.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.12


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File 06skc0027p-1.ins set up as follows:

TITL 06skc0027p-1 in P-1   
CELL 0.71073   7.5275   9.4025   9.9908  64.266  68.172  74.175
ZERR    2.00   0.0003   0.0004   0.0004   0.002   0.002   0.002
LATT  1
SFAC C H N O
UNIT 18 28 4 12
TEMP 0.05
TREF
HKLF 4
END 

   13651 Reflections written to new reflection file 06skc0027p-1.hkl

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