++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0078                                started at 16:26:15 on 06-DEC-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    6.178    7.579    8.097   100.53    91.58   107.06

    6086 Reflections read from file 06skc0078.hkl; mean (I/sigma) =   11.97


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

N (total) =           0   3043   3031   3026   3018   4550   4068   4038   6086
N (int>3sigma) =      0   2791   2769   2762   2728   4161   3706   3696   5567
Mean intensity =    0.0  335.2  301.3  319.8  315.3  318.8  318.0  309.9  314.7
Mean int/sigma =    0.0   12.0   12.0   12.0   11.8   12.0   12.0   12.0   12.0

Lattice type: P chosen          Volume:       355.00

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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:       6.178    7.579    8.097  100.53   91.58  107.06

Niggli form:     a.a =     38.17      b.b =     57.44      c.c =     65.56
                 b.c =    -11.21      a.c =     -1.38      a.b =    -13.74

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.039 [  4456]
Cell:    6.178   7.579   8.097  100.53   91.58  107.06    Volume:       355.00
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   3043   3031   3026   3018   4550   4068   4038   6086
N (int>3sigma) =      0   2791   2769   2762   2728   4161   3706   3696   5567
Mean intensity =    0.0  335.2  301.3  319.8  315.3  318.8  318.0  309.9  314.7
Mean int/sigma =    0.0   12.0   12.0   12.0   11.8   12.0   12.0   12.0   12.0


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.726 [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  0.039  4456   0.0 / 12.0   6.71
[B] P1             #  1  chiral   1   700  0.039  4456   0.0 / 12.0   0.99

Option [B] chosen

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Determination of unit-cell contents

Formula: C12H23O5N1                                        

Formula weight =    261.31

Tentative Z (number of formula units/cell) =   1.0  giving rho = 1.222,
non-H atomic volume =  19.7  and following cell contents and analysis:

 C      12.00    55.15 %              H      23.00     8.87 %
 N       1.00     5.36 %              O       5.00    30.61 %

F(000) =     142.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.09


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File 06skc0078p1.ins set up as follows:

TITL 06skc0078p1 in P1   
CELL 0.71073   6.1782   7.5786   8.0969 100.526  91.585 107.060
ZERR    1.00   0.0003   0.0003   0.0003   0.002   0.002   0.002
LATT -1
SFAC C H N O
UNIT 12 23 1 5
TEMP 0.04
TREF
HKLF 4
END 

    6086 Reflections written to new reflection file 06skc0078p1.hkl

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