++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 15:02:00 on 04-OCT-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   10.349   12.081   15.099    91.00   103.07    90.72

   27385 Reflections read from file s92.hkl; mean (I/sigma) =    8.30


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

N (total) =           0  13663  13684  13697  13722  20522  18265  18235  27385
N (int>3sigma) =      0   9099   9040   9081   9100  13610  12097  12140  18187
Mean intensity =    0.0   72.6   67.0   71.2   73.8   70.3   73.6   74.1   73.3
Mean int/sigma =    0.0    8.4    8.2    8.3    8.4    8.3    8.4    8.3    8.4

Lattice type: P chosen          Volume:      1838.28

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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:      10.349   12.081   15.099   91.00  103.07   90.72

Niggli form:     a.a =    107.10      b.b =    145.95      c.c =    227.99
                 b.c =     -3.20      a.c =    -35.35      a.b =     -1.57

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.049 [ 19131]
Cell:   10.349  12.081  15.099   91.00  103.07   90.72    Volume:      1838.28
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  13663  13684  13697  13722  20522  18265  18235  27385
N (int>3sigma) =      0   9099   9040   9081   9100  13610  12097  12140  18187
Mean intensity =    0.0   72.6   67.0   71.2   73.8   70.3   73.6   74.1   73.3
Mean int/sigma =    0.0    8.4    8.2    8.3    8.4    8.3    8.4    8.3    8.4


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.981 [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  0.049 19131   0.0 /  8.4   1.23
[B] P1             #  1  chiral   1   700  0.049 19131   0.0 /  8.4   7.33

Option [A] chosen

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Determination of unit-cell contents

Formula: C19H14O3S3                                        

Formula weight =    386.48

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.396,
non-H atomic volume =  18.4  and following cell contents and analysis:

 C      76.00    59.04 %              H      56.00     3.65 %
 O      12.00    12.42 %              S      12.00    24.89 %

F(000) =     800.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.42


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  10.3490  12.0808  15.0992  91.005 103.075  90.718
ZERR    4.00   0.0021   0.0024   0.0030   0.030   0.030   0.030
LATT  1
SFAC C H O S
UNIT 76 56 12 12
TREF
HKLF 4
END 

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