++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04skc0005                                started at 12:03:34 on 31-AUG-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.477    7.707   16.294    88.32    86.36    89.78

   20420 Reflections read from file 04skc0005.hkl; mean (I/sigma) =    9.00


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

N (total) =           0  10217  10206  10237  10199  15330  13633  13591  20420
N (int>3sigma) =      0   7688   7700   7732   7748  11560  10395  10205  15487
Mean intensity =    0.0  318.0  310.4  320.3  282.8  316.2  317.2  313.6  311.5
Mean int/sigma =    0.0    8.9    9.0    9.0    8.9    9.0    9.0    9.0    9.0

Lattice type: P chosen          Volume:       936.72

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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:       7.477    7.707   16.294   88.32   86.36   89.78

Niggli form:     a.a =     55.91      b.b =     59.40      c.c =    265.50
                 b.c =      3.68      a.c =      7.74      a.b =      0.22

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.050 [ 16105]
Cell:    7.477   7.707  16.294   88.32   86.36   89.78    Volume:       936.72
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  10217  10206  10237  10199  15330  13633  13591  20420
N (int>3sigma) =      0   7688   7700   7732   7748  11560  10395  10205  15487
Mean intensity =    0.0  318.0  310.4  320.3  282.8  316.2  317.2  313.6  311.5
Mean int/sigma =    0.0    8.9    9.0    9.0    8.9    9.0    9.0    9.0    9.0


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.765 [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  0.050 16105   0.0 /  9.0   5.25
[B] P1             #  1  chiral   1   700  0.050 16105   0.0 /  9.0   1.33

Option [B] chosen

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Determination of unit-cell contents

Formula: C9H18O6N2                                         

Formula weight =    250.25

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.775,
non-H atomic volume =  13.8  and following cell contents and analysis:

 C      36.00    43.19 %              H      72.00     7.25 %
 N       8.00    11.20 %              O      24.00    38.36 %

F(000) =     536.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.15


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File 04skc0005p1.ins set up as follows:

TITL 04skc0005p1 in P1   
CELL 0.71073   7.4774   7.7071  16.2943  88.321  86.355  89.778
ZERR    4.00   0.0006   0.0007   0.0016   0.008   0.006   0.006
LATT -1
SFAC C H N O
UNIT 36 72 8 24
TEMP 0.04
TREF
HKLF 4
END 

   20420 Reflections written to new reflection file 04skc0005p1.hkl

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