++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04mbh0608                                started at 15:35:09 on 28-JUN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    6.118    8.672   15.182    90.92    91.41    99.79

   12979 Reflections read from file 04mbh0608.hkl; mean (I/sigma) =   10.84


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

N (total) =           0   6489   6493   6488   6453   9735   8649   8686  12979
N (int>3sigma) =      0   4559   4502   4467   4457   6764   6034   5974   9036
Mean intensity =    0.0  209.3  196.3  195.7  200.6  200.4  201.7  200.7  199.8
Mean int/sigma =    0.0   10.9   10.8   10.7   10.8   10.8   10.9   10.8   10.9

Lattice type: P chosen          Volume:       793.31

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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:       6.118    8.672   15.182   90.92   91.41   99.79

Niggli form:     a.a =     37.43      b.b =     75.20      c.c =    230.48
                 b.c =     -2.11      a.c =     -2.29      a.b =     -9.02

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.035 [  9389]
Cell:    6.118   8.672  15.182   90.92   91.41   99.79    Volume:       793.31
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   6489   6493   6488   6453   9735   8649   8686  12979
N (int>3sigma) =      0   4559   4502   4467   4457   6764   6034   5974   9036
Mean intensity =    0.0  209.3  196.3  195.7  200.6  200.4  201.7  200.7  199.8
Mean int/sigma =    0.0   10.9   10.8   10.7   10.8   10.8   10.9   10.8   10.9


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.985 [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  0.035  9389   0.0 / 10.9   0.96
[B] P1             #  1  chiral   1   700  0.035  9389   0.0 / 10.9   7.28

Option [A] chosen

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Determination of unit-cell contents

Formula: C4 H6 O6                                          

Formula weight =    150.09

Tentative Z (number of formula units/cell) =   5.0  giving rho = 1.571,
non-H atomic volume =  15.9  and following cell contents and analysis:

 C      20.00    32.01 %              H      30.00     4.03 %
 O      30.00    63.96 %

F(000) =     390.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.15


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File 04mbh0608.ins set up as follows:

TITL 04mbh0608 in P-1   
CELL 0.71073   6.1179   8.6720  15.1817  90.918  91.411  99.792
ZERR    5.00   0.0014   0.0024   0.0075   0.033   0.027   0.023
LATT  1
SFAC C H O
UNIT 20 30 30
TEMP 0.1
TREF
HKLF 4
END 

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