                                                                                            "ln435     "  PLATON-GENERAL   Page    1
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PLATON(V- 91007)-Run for: ln435                                                                           TIME: Jan 24 09:14:09 2014
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                                                                                                              (C) 1980-2007 A.L.Spek
                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: P)   -   Temp = 200K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =     6.0509(2)  Angstrom                alpha =            90 Degree             a  =    6.051     alpha  =   90.00  V  =  1131.8
b =    18.1250(6)                           beta =     95.689(2)                    b  =   10.371     beta   =   90.00              
c =    10.3711(3)                          gamma =            90                    c  =   18.125     gamma  =   95.69              

V =    1131.82(6)  Cubic-Angstrom         d(100) =      6.0211   Angstrom                        Niggli Values                      
                                          d(010) =     18.1250                              36.613   107.560   328.516
Lambda(MoKa) =   0.71073 Angstrom         d(001) =     10.3200                               0.000     0.000    -6.221

                                                ==========================
=============================================== Orthogonalization Matrices =========================================================
                                                ==========================

(See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236)

(XO)   (   6.05090         0  -1.02807 ) (X)   ,   (X)   (   0.16526         0   0.01646 ) (XO)      Orthogonal Axes AO, BO and CO  
(YO) = (         0  18.12500         0 )*(Y)   ,   (Y) = (         0   0.05517         0 )*(YO)             are defined as:         
(ZO)   (         0         0  10.32002 ) (Z)   ,   (Z)   (         0         0   0.09690 ) (ZO)     AO // A, CO // C*, BO // CO X AO

                                                  ====================
================================================= Space Group Symmetry =============================================================
                                                  ====================

(See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A)

Space Group P21/n                  No:  14, Laue:  2/m [Hall: -P 2yn           ]

Lattice Type mP,  Centric,   Monoclinic, Order   4( 2) [Schoenflies: C2h^5     ]

  Nr            ***** Symmetry Operation(s) *****

   1               X ,              Y ,              Z               
   2         1/2 - X ,        1/2 + Y ,        1/2 - Z               
   3             - X ,            - Y ,            - Z               
   4         1/2 + X ,        1/2 - Y ,        1/2 + Z               
                                                                                            "ln435     "  PLATON-ADDSYM    Page    2
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ADDSYM - CHECK  (cf. MISSYM (C): Le Page, Y., J. Appl. Cryst. (1987), 20, 264-269; J. Appl. Cryst. (1988), 21, 983-984)
------------------------------------------------------------------------------------------------------------------------------------
- ADDSYM Search on ALL NON-H Chemical Types [Max NonFit 20 Perc]                                                                      
- Number of Input Atoms Included in Search   18 (Unitcell   72)
- Density based on Input Atom Set = 1.445 g.cm-3 - Vol / Non-H atom = 15.7 Ang+3  
- The Structure Implies the Following Symmetry Elements Subject to the Criteria:
Criteria:  1.00 Deg (Metric), 0.25 Ang (Rot.), 0.45 Ang (Inv), 0.45 Ang (Transl)

Symm.  Input  Reduced  (Ang)        (Deg) (%)   (Ang)                Input Cell
Elem Cell_Row Cell_Row   d  Typ Dot Angle Fit  MaxDev.             x     y     z
--------------------------------------------------------------------------------
 n   [ 0 1 0] [ 0 0 1] 18.13  2  1  0.00  100       0  Through     0   1/4     0
                                                       Glide =   1/2     0   1/2
-1   ===================================  100       0  at          0     0     0
                                                                                

         T.R.A.N.S.F.O.R.M.A.T.I.O.N  M.A.T.R.I.X for CELL and HKL DATA
         ==============================================================
   Reduced->Convent         Input->Reduced       T = Input->Convent:    a' = T a
--------------------------------------------------------------------------------
(     1     0     0 )   (    -1     0     0 )   (    -1     0     0 )     Det(T)                                                    
(     0     0     1 ) X (     0     0    -1 ) = (     0    -1     0 )       =                                                       
(    -1    -1     0 )   (     0    -1     0 )   (     1     0     1 )     1.000                                                     

Cell Lattice  a       b       c    Alpha   Beta  Gamma Volume CrystalSystem Laue
--------------------------------------------------------------------------------
Input   mP  6.051  18.125  10.371  90.00  95.69  90.00   1132   Monoclinic   2/m
Reduced  P  6.051  10.371  18.125  90.00  90.00  95.69   1132
Convent mP  6.051  18.125  11.477  90.00 115.95  90.00   1132   Monoclinic   2/m
                                                                                            "ln435     "  PLATON-ADDSYM    Page    3
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          Conventional, New or Pseudo Symmetry
================================================================================

Space Group P21/c                  No:  14, Laue:  2/m [Hall: -P 2ybc          ]

Lattice Type mP,  Centric,   Monoclinic, Order   4( 2) [Schoenflies: C2h^5     ]

  Nr            ***** Symmetry Operation(s) *****

   1               X ,              Y ,              Z               
   2             - X ,        1/2 + Y ,        1/2 - Z               
   3             - X ,            - Y ,            - Z               
   4               X ,        1/2 - Y ,        1/2 + Z               

:: Alternative Setting P21/n   of Standard Setting P21/c                        


:: *** No Obvious Extra Crystallographic Symmetry was Detected ***

:: Note: Rerun in EQUAL Atom Type Mode for more Checks
