++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04mbh0601                                started at 13:40:23 on 28-JUN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.393    8.215   23.323    90.87    98.16    99.94

   18909 Reflections read from file 04mbh0601.hkl; mean (I/sigma) =    6.18


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

N (total) =           0   9485   9445   9446   9460  14188  12600  12619  18909
N (int>3sigma) =      0   5005   4850   5057   4890   7456   6697   6705   9975
Mean intensity =    0.0  169.5  150.6  182.7  189.4  167.6  183.9  187.2  181.9
Mean int/sigma =    0.0    6.2    6.0    6.4    6.2    6.2    6.4    6.3    6.3

Lattice type: P chosen          Volume:      1380.02

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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:       7.393    8.215   23.323   90.87   98.16   99.94

Niggli form:     a.a =     54.66      b.b =     67.49      c.c =    543.95
                 b.c =     -2.90      a.c =    -24.48      a.b =    -10.48

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.060 [ 12686]
Cell:    7.393   8.215  23.323   90.87   98.16   99.94    Volume:      1380.02
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   9485   9445   9446   9460  14188  12600  12619  18909
N (int>3sigma) =      0   5005   4850   5057   4890   7456   6697   6705   9975
Mean intensity =    0.0  169.5  150.6  182.7  189.4  167.6  183.9  187.2  181.9
Mean int/sigma =    0.0    6.2    6.0    6.4    6.2    6.2    6.4    6.3    6.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.947 [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  0.060 12686   0.0 /  6.3   1.65
[B] P1             #  1  chiral   1   700  0.060 12686   0.0 /  6.3   6.20

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) =   8.0  giving rho = 1.445,
non-H atomic volume =  17.3  and following cell contents and analysis:

 C      32.00    32.01 %              H      48.00     4.03 %
 O      48.00    63.96 %

F(000) =     624.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.14


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File 04mbh0601.ins set up as follows:

TITL 04mbh0601 in P-1   
CELL 0.71073   7.3930   8.2154  23.3228  90.866  98.162  99.937
ZERR    8.00   0.0010   0.0040   0.0158   0.032   0.023   0.026
LATT  1
SFAC C H O
UNIT 32 48 48
TEMP 0.06
TREF
HKLF 4
END 

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