++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0016                                started at 09:38:41 on 05-JUN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    6.133   10.255   13.744    98.27    93.85    94.42

   15078 Reflections read from file 06skc0016.hkl; mean (I/sigma) =    5.53


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

N (total) =           0   7547   7523   7552   7558  11311  10012  10068  15078
N (int>3sigma) =      0   4477   4390   4403   4435   6635   5960   5941   8879
Mean intensity =    0.0  173.1  167.4  169.2  162.5  169.9  174.9  168.1  168.4
Mean int/sigma =    0.0    5.6    5.5    5.5    5.6    5.6    5.6    5.6    5.6

Lattice type: P chosen          Volume:       850.21

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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:       6.133   10.255   13.744   98.27   93.85   94.42

Niggli form:     a.a =     37.62      b.b =    105.16      c.c =    188.91
                 b.c =    -20.28      a.c =     -5.66      a.b =     -4.85

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.078 [ 11179]
Cell:    6.133  10.255  13.744   98.27   93.85   94.42    Volume:       850.21
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   7547   7523   7552   7558  11311  10012  10068  15078
N (int>3sigma) =      0   4477   4390   4403   4435   6635   5960   5941   8879
Mean intensity =    0.0  173.1  167.4  169.2  162.5  169.9  174.9  168.1  168.4
Mean int/sigma =    0.0    5.6    5.5    5.5    5.6    5.6    5.6    5.6    5.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.899 [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  0.078 11179   0.0 /  5.6   2.27
[B] P1             #  1  chiral   1   700  0.078 11179   0.0 /  5.6   4.60

Option [A] chosen

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Determination of unit-cell contents

Formula: C8H17N                                            

Formula weight =    127.23

Tentative Z (number of formula units/cell) =   4.0  giving rho = 0.994,
non-H atomic volume =  23.6  and following cell contents and analysis:

 C      32.00    75.52 %              H      68.00    13.47 %
 N       4.00    11.01 %

F(000) =     288.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.06


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File 06skc0016p-1.ins set up as follows:

TITL 06skc0016p-1 in P-1   
CELL 0.71073   6.1332  10.2547  13.7444  98.274  93.850  94.425
ZERR    4.00   0.0004   0.0007   0.0006   0.003   0.004   0.003
LATT  1
SFAC C H N
UNIT 32 68 4
TEMP 0.2
TREF
HKLF 4
END 

   15078 Reflections written to new reflection file 06skc0016p-1.hkl

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