++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04skc0010                                started at 14:53:15 on 06-DEC-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.267    7.337   11.605   106.34   101.09    93.80

   10813 Reflections read from file 04skc0010.hkl; mean (I/sigma) =    4.56


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

N (total) =           0   5393   5400   5401   5391   8097   7227   7218  10813
N (int>3sigma) =      0   2504   2477   2433   2500   3707   3255   3219   4901
Mean intensity =    0.0  185.6  187.4  192.5  194.0  188.5  205.3  211.7  201.6
Mean int/sigma =    0.0    4.7    4.6    4.5    4.8    4.6    4.7    4.7    4.7

Lattice type: P chosen          Volume:       577.92

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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:       7.267    7.337   11.605  106.34  101.09   93.80

Niggli form:     a.a =     52.81      b.b =     53.84      c.c =    134.68
                 b.c =    -23.96      a.c =    -16.23      a.b =     -3.53

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.096 [  8150]
Cell:    7.267   7.337  11.605  106.34  101.09   93.80    Volume:       577.92
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   5393   5400   5401   5391   8097   7227   7218  10813
N (int>3sigma) =      0   2504   2477   2433   2500   3707   3255   3219   4901
Mean intensity =    0.0  185.6  187.4  192.5  194.0  188.5  205.3  211.7  201.6
Mean int/sigma =    0.0    4.7    4.6    4.5    4.8    4.6    4.7    4.7    4.7


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.931 [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  0.096  8150   0.0 /  4.7   2.29
[B] P1             #  1  chiral   1   700  0.096  8150   0.0 /  4.7   6.09

Option [A] chosen

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Determination of unit-cell contents

Formula: C8H15O6N                                          

Formula weight =    221.21

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.271,
non-H atomic volume =  19.3  and following cell contents and analysis:

 C      16.00    43.43 %              H      30.00     6.84 %
 N       2.00     6.33 %              O      12.00    43.40 %

F(000) =     236.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.11


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File 04skc0010p-1.ins set up as follows:

TITL 04skc0010p-1 in P-1   
CELL 0.71073   7.2670   7.3373  11.6052 106.343 101.093  93.796
ZERR    2.00   0.0045   0.0036   0.0051   0.045   0.043   0.058
LATT  1
SFAC C H N O
UNIT 16 30 2 12
TEMP 0.08
TREF
HKLF 4
END 

   10813 Reflections written to new reflection file 04skc0010p-1.hkl

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