++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2005src1629hklf4                         started at 14:49:54 on 02-FEB-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   12.605   12.979   16.011    89.83    86.60    64.69

    6517 Reflections read from file 2005src1629hklf4.hkl; mean (I/sigma) =    5.32


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

N (total) =           0   3271   3248   3269   3256   4894   4347   4348   6517
N (int>3sigma) =      0   1349   1339   1360   1349   2024   1801   1811   2716
Mean intensity =    0.0   23.0   23.8   23.6   23.1   23.5   23.0   23.4   23.4
Mean int/sigma =    0.0    5.4    5.4    5.4    5.4    5.4    5.4    5.4    5.4

Lattice type: P chosen          Volume:      2363.23

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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:      12.605   12.979   16.011   89.83   86.60   64.69

Niggli form:     a.a =    158.88      b.b =    168.47      c.c =    256.37
                 b.c =      0.62      a.c =     11.97      a.b =     69.94

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.000 [     0]
Cell:   12.605  12.979  16.011   89.83   86.60   64.69    Volume:      2363.23
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   3271   3248   3269   3256   4894   4347   4348   6517
N (int>3sigma) =      0   1349   1339   1360   1349   2024   1801   1811   2716
Mean intensity =    0.0   23.0   23.8   23.6   23.1   23.5   23.0   23.4   23.4
Mean int/sigma =    0.0    5.4    5.4    5.4    5.4    5.4    5.4    5.4    5.4


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.856 [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  0.000     0   0.0 /  5.4   3.12
[B] P1             #  1  chiral   1   700  0.000     0   0.0 /  5.4   3.43

Option [A] chosen

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Determination of unit-cell contents

Formula: C20 H18 N2 Fe1 Ni1 Br2 Cl9                        

Formula weight =    879.79

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.236,
non-H atomic volume =  33.8  and following cell contents and analysis:

 C      40.00    27.30 %              H      36.00     2.06 %
 N       4.00     3.18 %              Cl     18.00    36.26 %
 Fe      2.00     6.35 %              Ni      2.00     6.67 %
 Br      4.00    18.17 %

F(000) =     858.0        Mo-K(alpha) radiation        Mu (mm-1) =   2.91


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File 2005src1629hklf4.ins set up as follows:

TITL 2005src1629hklf4 in P-1   
CELL 0.71073  12.6047  12.9795  16.0115  89.829  86.600  64.693
ZERR    2.00   0.0025   0.0026   0.0032   0.030   0.030   0.030
LATT  1
SFAC C H N CL FE NI BR
UNIT 40 36 4 18 2 2 4
TREF
HKLF 4
END 

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