++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2005src0806b                             started at 15:55:23 on 27-JUN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   13.143   13.546   15.520   102.39   104.12    92.93

   56593 Reflections read from file 2005src0806b.hkl; mean (I/sigma) =   14.53


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

N (total) =           0  28317  28282  28257  28277  42428  37750  37734  56593
N (int>3sigma) =      0  22910  22848  22922  22902  34340  30689  30555  45906
Mean intensity =    0.0  282.7  285.1  284.3  288.8  284.0  288.6  285.1  284.2
Mean int/sigma =    0.0   14.6   14.5   14.7   14.5   14.6   14.7   14.7   14.6

Lattice type: P chosen          Volume:      2601.66

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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:      13.143   13.546   15.520  102.39  104.12   92.93

Niggli form:     a.a =    172.75      b.b =    183.49      c.c =    240.87
                 b.c =    -45.12      a.c =    -49.75      a.b =     -9.09

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.032 [ 44624]
Cell:   13.143  13.546  15.520  102.39  104.12   92.93    Volume:      2601.66
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  28317  28282  28257  28277  42428  37750  37734  56593
N (int>3sigma) =      0  22910  22848  22922  22902  34340  30689  30555  45906
Mean intensity =    0.0  282.7  285.1  284.3  288.8  284.0  288.6  285.1  284.2
Mean int/sigma =    0.0   14.6   14.5   14.7   14.5   14.6   14.7   14.7   14.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.897 [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  0.032 44624   0.0 / 14.6   1.20
[B] P1             #  1  chiral   1   700  0.032 44624   0.0 / 14.6   3.42

Option [A] chosen

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Determination of unit-cell contents

Formula: C57H54O3P3Cl1Ru1                                  

Formula weight =   1016.43

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.297,
non-H atomic volume =  20.0  and following cell contents and analysis:

 C     114.00    67.35 %              H     108.00     5.36 %
 O       6.00     4.72 %              P       6.00     9.14 %
 Cl      2.00     3.49 %              Ru      2.00     9.94 %

F(000) =    1052.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.49


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File 2005src0806b.ins set up as follows:

TITL 2005src0806b in P-1   
CELL 0.71073  13.1434  13.5460  15.5201 102.394 104.117  92.925
ZERR    2.00   0.0009   0.0010   0.0010   0.005   0.005   0.005
LATT  1
SFAC C H O P CL RU
UNIT 114 108 6 6 2 2
TEMP 0.24
TREF
HKLF 4
END 

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