++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 16:36:16 on 05-APR-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   11.322   13.287   13.932   110.44    98.07   115.16

   33992 Reflections read from file s92.hkl; mean (I/sigma) =   11.36


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

N (total) =           0  16980  17002  16970  17027  25476  22689  22682  33992
N (int>3sigma) =      0  12910  13031  13085  13013  19513  17403  17282  25980
Mean intensity =    0.0   94.7   97.7   98.5   99.4   96.9   97.7   98.0   97.0
Mean int/sigma =    0.0   11.4   11.5   11.7   11.4   11.5   11.5   11.4   11.4

Lattice type: P chosen          Volume:      1671.26

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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:      11.322   13.287   13.932  110.44   98.07  115.16

Niggli form:     a.a =    128.18      b.b =    176.55      c.c =    194.10
                 b.c =    -64.64      a.c =    -22.15      a.b =    -63.96

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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 [ 26302]
Cell:   11.322  13.287  13.932  110.44   98.07  115.16    Volume:      1671.26
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  16980  17002  16970  17027  25476  22689  22682  33992
N (int>3sigma) =      0  12910  13031  13085  13013  19513  17403  17282  25980
Mean intensity =    0.0   94.7   97.7   98.5   99.4   96.9   97.7   98.0   97.0
Mean int/sigma =    0.0   11.4   11.5   11.7   11.4   11.5   11.5   11.4   11.4


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.976 [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 26302   0.0 / 11.4   0.89
[B] P1             #  1  chiral   1   700  0.049 26302   0.0 / 11.4   6.76

Option [A] chosen

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Determination of unit-cell contents

Formula: C6H12O6                                           

Formula weight =    180.16

Tentative Z (number of formula units/cell) =   8.0  giving rho = 1.432,
non-H atomic volume =  17.4  and following cell contents and analysis:

 C      48.00    40.00 %              H      96.00     6.71 %
 O      48.00    53.29 %

F(000) =     768.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.13


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  11.3216  13.2873  13.9320 110.438  98.073 115.161
ZERR    8.00   0.0003   0.0006   0.0009   0.004   0.004   0.004
LATT  1
SFAC C H O
UNIT 48 96 48
TREF
HKLF 4
END 

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