++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:08:01 on 03-JUL-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   11.097   11.152   11.992   102.23    95.69    92.37

   21411 Reflections read from file s92.hkl; mean (I/sigma) =    9.17


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

N (total) =           0  10710  10682  10744  10726  16068  14332  14274  21411
N (int>3sigma) =      0   7693   7695   7782   7694  11585  10395  10346  15493
Mean intensity =    0.0  100.2  102.4  102.4  102.5  101.7  100.8   98.7  100.4
Mean int/sigma =    0.0    9.2    9.2    9.2    9.2    9.2    9.3    9.2    9.2

Lattice type: P chosen          Volume:      1440.14

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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:      11.097   11.152   11.992  102.23   95.69   92.37

Niggli form:     a.a =    123.14      b.b =    124.36      c.c =    143.80
                 b.c =    -28.33      a.c =    -13.19      a.b =     -5.13

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.048 [ 14972]
Cell:   11.097  11.152  11.992  102.23   95.69   92.37    Volume:      1440.14
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  10710  10682  10744  10726  16068  14332  14274  21411
N (int>3sigma) =      0   7693   7695   7782   7694  11585  10395  10346  15493
Mean intensity =    0.0  100.2  102.4  102.4  102.5  101.7  100.8   98.7  100.4
Mean int/sigma =    0.0    9.2    9.2    9.2    9.2    9.2    9.3    9.2    9.2


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.951 [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  0.048 14972   0.0 /  9.2   1.12
[B] P1             #  1  chiral   1   700  0.048 14972   0.0 /  9.2   5.87

Option [A] chosen

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Determination of unit-cell contents

Formula: C28H22FeN2O3                                      

Formula weight =    490.33

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.131,
non-H atomic volume =  21.2  and following cell contents and analysis:

 C      56.00    68.58 %              H      44.00     4.52 %
 N       4.00     5.71 %              O       6.00     9.79 %
 Fe      2.00    11.39 %

F(000) =     508.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.55


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  11.0968  11.1517  11.9917 102.233  95.688  92.374
ZERR    2.00   0.0004   0.0004   0.0005   0.002   0.002   0.003
LATT  1
SFAC C H N O FE
UNIT 56 44 4 6 2
TREF
HKLF 4
END 

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