++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  07rc0001                                 started at 13:34:11 on 24-JUL-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    5.123    8.776    9.268    62.25    75.26    82.64

    7399 Reflections read from file 07rc0001.hkl; mean (I/sigma) =   11.84


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

N (total) =           0   3728   3704   3706   3688   5569   4953   4955   7399
N (int>3sigma) =      0   3025   3014   3037   3012   4538   4037   4033   6022
Mean intensity =    0.0   62.3   60.2   59.7   59.8   60.7   58.3   58.6   59.5
Mean int/sigma =    0.0   11.8   11.8   11.9   11.8   11.8   11.9   11.8   11.9

Lattice type: P chosen          Volume:       356.60

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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:       5.123    8.776    9.268   62.25   75.26   82.64

Niggli form:     a.a =     26.25      b.b =     77.02      c.c =     85.90
                 b.c =     37.88      a.c =     12.08      a.b =      5.76

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.030 [  5758]
Cell:    5.123   8.776   9.268   62.25   75.26   82.64    Volume:       356.60
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   3728   3704   3706   3688   5569   4953   4955   7399
N (int>3sigma) =      0   3025   3014   3037   3012   4538   4037   4033   6022
Mean intensity =    0.0   62.3   60.2   59.7   59.8   60.7   58.3   58.6   59.5
Mean int/sigma =    0.0   11.8   11.8   11.9   11.8   11.8   11.9   11.8   11.9


Crystal system A and Lattice type P selected

Mean |E*E-1| = 1.031 [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  0.030  5758   0.0 / 11.9   1.25
[B] P1             #  1  chiral   1   700  0.030  5758   0.0 / 11.9   9.67

Option [B] chosen

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Determination of unit-cell contents

Formula: C7H4N1O5                                          

Formula weight =    182.11

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.696,
non-H atomic volume =  13.7  and following cell contents and analysis:

 C      14.00    46.16 %              H       8.00     2.21 %
 N       2.00     7.69 %              O      10.00    43.93 %

F(000) =     186.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.15


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File 07rc0001.ins set up as follows:

TITL 07rc0001 in P1   
CELL 0.71073   5.1231   8.7759   9.2683  62.246  75.259  82.642
ZERR    2.00   0.0002   0.0003   0.0003   0.002   0.002   0.002
LATT -1
SFAC C H N O
UNIT 14 8 2 10
TEMP 0.11
TREF
HKLF 4
END 

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