++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2006src0701                              started at 15:06:48 on 02-JUN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.033   10.079   11.183    97.45   111.01   103.99

   16286 Reflections read from file 2006src0701.hkl; mean (I/sigma) =   18.07


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

N (total) =           0   8156   8136   8118   8176  12205  10860  10829  16286
N (int>3sigma) =      0   6687   6795   6698   6734  10090   8954   8925  13465
Mean intensity =    0.0  391.3  386.5  383.1  376.4  387.0  385.7  380.6  382.2
Mean int/sigma =    0.0   18.1   18.3   18.2   17.8   18.2   18.0   18.0   18.1

Lattice type: P chosen          Volume:       796.48

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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:       8.033   10.079   11.183   97.45  111.01  103.99

Niggli form:     a.a =     64.54      b.b =    101.59      c.c =    125.06
                 b.c =    -14.62      a.c =    -32.20      a.b =    -19.58

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.025 [ 12635]
Cell:    8.033  10.079  11.183   97.45  111.01  103.99    Volume:       796.48
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   8156   8136   8118   8176  12205  10860  10829  16286
N (int>3sigma) =      0   6687   6795   6698   6734  10090   8954   8925  13465
Mean intensity =    0.0  391.3  386.5  383.1  376.4  387.0  385.7  380.6  382.2
Mean int/sigma =    0.0   18.1   18.3   18.2   17.8   18.2   18.0   18.0   18.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.963 [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  0.025 12635   0.0 / 18.1   0.57
[B] P1             #  1  chiral   1   700  0.025 12635   0.0 / 18.1   5.85

Option [A] chosen

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Determination of unit-cell contents

Formula: C3H4BrCl4N4O4P3                                   

Formula weight =    474.72

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.979,
non-H atomic volume =  21.0  and following cell contents and analysis:

 C       6.00     7.59 %              H       8.00     0.85 %
 N       8.00    11.80 %              O       8.00    13.48 %
 P       6.00    19.57 %              Cl      8.00    29.87 %
 Br      2.00    16.83 %

F(000) =     460.0        Mo-K(alpha) radiation        Mu (mm-1) =   3.56


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File 2006src0701.ins set up as follows:

TITL 2006src0701 in P-1   
CELL 0.71073   8.0334  10.0791  11.1829  97.451 111.006 103.992
ZERR    2.00   0.0001   0.0002   0.0003   0.001   0.001   0.001
LATT  1
SFAC C H N O P CL BR
UNIT 6 8 8 8 6 8 2
TEMP 0.05
TREF
HKLF 4
END 

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