++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04skc0008                                started at 15:54:02 on 02-SEP-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.826    9.655   17.896   101.64    94.08    92.69

   28360 Reflections read from file 04skc0008.hkl; mean (I/sigma) =    7.44


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

N (total) =           0  14157  14164  14181  14187  21251  18942  18938  28360
N (int>3sigma) =      0   9721   9745   9800   9891  14633  13030  12943  19518
Mean intensity =    0.0  238.3  226.6  237.4  221.0  234.1  237.0  235.0  233.7
Mean int/sigma =    0.0    7.5    7.4    7.5    7.6    7.5    7.5    7.5    7.5

Lattice type: P chosen          Volume:      1318.57

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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:       7.826    9.655   17.896  101.64   94.08   92.69

Niggli form:     a.a =     61.25      b.b =     93.22      c.c =    320.27
                 b.c =    -34.85      a.c =     -9.97      a.b =     -3.54

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.062 [ 22242]
Cell:    7.826   9.655  17.896  101.64   94.08   92.69    Volume:      1318.57
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  14157  14164  14181  14187  21251  18942  18938  28360
N (int>3sigma) =      0   9721   9745   9800   9891  14633  13030  12943  19518
Mean intensity =    0.0  238.3  226.6  237.4  221.0  234.1  237.0  235.0  233.7
Mean int/sigma =    0.0    7.5    7.4    7.5    7.6    7.5    7.5    7.5    7.5


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.851 [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  0.062 22242   0.0 /  7.5   2.72
[B] P1             #  1  chiral   1   700  0.062 22242   0.0 /  7.5   2.80

Option [A] chosen

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Determination of unit-cell contents

Formula: C12H26O6N1Br1                                     

Formula weight =    360.25

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.815,
non-H atomic volume =  16.5  and following cell contents and analysis:

 C      48.00    40.01 %              H     104.00     7.27 %
 N       4.00     3.89 %              O      24.00    26.65 %
 Br      4.00    22.18 %

F(000) =     752.0        Mo-K(alpha) radiation        Mu (mm-1) =   3.15


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File 04skc0008p-1.ins set up as follows:

TITL 04skc0008p-1 in P-1   
CELL 0.71073   7.8263   9.6552  17.8962 101.635  94.082  92.688
ZERR    4.00   0.0015   0.0019   0.0016   0.010   0.011   0.011
LATT  1
SFAC C H N O BR
UNIT 48 104 4 24 4
TEMP 0.08
TREF
HKLF 4
END 

   28360 Reflections written to new reflection file 04skc0008p-1.hkl

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