++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0075                                started at 13:54:35 on 27-NOV-0  +
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Original cell in Angstroms and degrees:

   10.062   10.722   12.761    90.67   105.83    99.83

   33645 Reflections read from file 06skc0075.hkl; mean (I/sigma) =    4.53


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

N (total) =           0  16821  16814  16855  16761  25245  22465  22438  33645
N (int>3sigma) =      0   8710   8738   8840   8743  13144  11806  11654  17570
Mean intensity =    0.0  185.3  199.4  205.4  193.2  196.7  201.3  206.8  200.6
Mean int/sigma =    0.0    4.6    4.6    4.7    4.6    4.6    4.7    4.6    4.6

Lattice type: P chosen          Volume:      1302.59

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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:      10.062   10.722   12.761   90.67  105.83   99.83

Niggli form:     a.a =    101.24      b.b =    114.97      c.c =    162.85
                 b.c =     -1.59      a.c =    -35.04      a.b =    -18.42

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.121 [ 27524]
Cell:   10.062  10.722  12.761   90.67  105.83   99.83    Volume:      1302.59
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  16821  16814  16855  16761  25245  22465  22438  33645
N (int>3sigma) =      0   8710   8738   8840   8743  13144  11806  11654  17570
Mean intensity =    0.0  185.3  199.4  205.4  193.2  196.7  201.3  206.8  200.6
Mean int/sigma =    0.0    4.6    4.6    4.7    4.6    4.6    4.7    4.6    4.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.909 [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  0.121 27524   0.0 /  4.6   2.51
[B] P1             #  1  chiral   1   700  0.121 27524   0.0 /  4.6   5.31

Option [A] chosen

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Determination of unit-cell contents

Formula: C11H17O3N1S1                                      

Formula weight =    243.32

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.241,
non-H atomic volume =  20.4  and following cell contents and analysis:

 C      44.00    54.30 %              H      68.00     7.04 %
 N       4.00     5.76 %              O      12.00    19.73 %
 S       4.00    13.18 %

F(000) =     520.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.24


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File 06skc0075p-1.ins set up as follows:

TITL 06skc0075p-1 in P-1   
CELL 0.71073  10.0617  10.7224  12.7612  90.665 105.835  99.831
ZERR    4.00   0.0006   0.0006   0.0008   0.003   0.003   0.003
LATT  1
SFAC C H N O S
UNIT 44 68 4 12 4
TEMP 0.02
TREF
HKLF 4
END 

   33645 Reflections written to new reflection file 06skc0075p-1.hkl

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