++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 10:18:47 on 29-MAR-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   12.677   16.058   16.085   110.32    93.16    96.36

   42694 Reflections read from file s92.hkl; mean (I/sigma) =    6.98


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

N (total) =           0  21388  21345  21367  21357  32050  28460  28464  42694
N (int>3sigma) =      0  13493  13388  13515  13566  20198  17997  18058  26993
Mean intensity =    0.0   45.5   46.0   45.8   44.6   45.8   45.5   45.1   45.5
Mean int/sigma =    0.0    7.0    7.0    7.1    7.1    7.0    7.0    7.1    7.1

Lattice type: P chosen          Volume:      3036.24

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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:      12.677   16.058   16.085  110.32   93.16   96.36

Niggli form:     a.a =    160.71      b.b =    257.87      c.c =    258.73
                 b.c =    -89.72      a.c =    -11.23      a.b =    -22.57

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.096 [ 29115]
Cell:   12.677  16.058  16.085  110.32   93.16   96.36    Volume:      3036.24
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  21388  21345  21367  21357  32050  28460  28464  42694
N (int>3sigma) =      0  13493  13388  13515  13566  20198  17997  18058  26993
Mean intensity =    0.0   45.5   46.0   45.8   44.6   45.8   45.5   45.1   45.5
Mean int/sigma =    0.0    7.0    7.0    7.1    7.1    7.0    7.0    7.1    7.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.982 [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  0.096 29115   0.0 /  7.1   1.45
[B] P1             #  1  chiral   1   700  0.096 29115   0.0 /  7.1   7.62

Option [A] chosen

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Determination of unit-cell contents

Formula: C66H66P4Si2Ru                                     

Formula weight =   1140.32

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.247,
non-H atomic volume =  20.8  and following cell contents and analysis:

 C     132.00    69.51 %              H     132.00     5.83 %
 Si      4.00     4.93 %              P       8.00    10.86 %
 Ru      2.00     8.86 %

F(000) =    1188.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.44


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  12.6771  16.0582  16.0851 110.325  93.158  96.365
ZERR    2.00   0.0025   0.0032   0.0032   0.030   0.030   0.030
LATT  1
SFAC C H SI P RU
UNIT 132 132 4 8 2
TREF
HKLF 4
END 

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