"global " PLATON-GENERAL Page 1 ==================================================================================================================================== PLATON(V-270513)-Run for: global P 21 c a TIME: Dec 20 12:24:56 2017 ==================================================================================================================================== (C) 1980-2013 A.L.Spek ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst.(1976),A32,297-298) --------------------------------------------------------------------------------- ------------------------------------------------ a = 14.33700 Angstrom alpha = 90 Degree a = 14.337 alpha = 90.00 V = 3550.9 b = 16.81300 beta = 90 b = 14.731 beta = 90.00 c = 14.73100 gamma = 90 c = 16.813 gamma = 90.00 V = 3550.878 Cubic-Angstrom d(100) = 14.3370 Angstrom Niggli Values d(010) = 16.8130 205.550 217.002 282.677 Lambda(MoKa) = 0.71073 Angstrom d(001) = 14.7310 0.000 0.000 0.000 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 14.33700 0 0 ) (X) , (X) ( 0.06975 0 0 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 16.81300 0 )*(Y) , (Y) = ( 0 0.05948 0 )*(YO) are defined as: (ZO) ( 0 0 14.73100 ) (Z) , (Z) ( 0 0 0.06788 ) (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 H-M: Pca21 :-cba [P21ca ] Space Group Hall: P -2ac 2a [Schoenflies: C2v^5 ] Lattice Type: oP, Acentric, Orthorhombic, Order: 4( 4), No: 29, Laue: mmm ACHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 + X , - Y , - Z 3 1/2 + X , Y , 1/2 - Z 4 X , - Y , 1/2 + Z "global " PLATON-ADDSYM Page 2 ==================================================================================================================================== 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 Chem. Types (Treated EQUAL) [Max NonFit 20 Perc] - Number of Input Atoms Included in Search 50 (Unitcell 200) - Density based on Input Atom Set = 4.819 g.cm-3 - Vol / Non-H atom = 17.8 Ang+3 - The Structure Implies the Following Symmetry Elements Subject to the Criteria: - Criteria 1.00 Deg (Metric), 0.25 Ang (Rot.), 0.25 Ang (Inv), 0.25 Ang (Transl) Symm. Input Reduced (Ang) (Deg) Perc AvrDev.(Ang) Input Cell Elem Cell_Row Cell_Row d Typ Dot Angle Fit MaxDev. x y z -------------------------------------------------------------------------------- b * [ 1 0 0] [ 1 0 0] 14.34 2 1 0 100 0.137 Through 0.519 0 0 O35 -O41 0.246 Glide 0 1/2 0 a [ 0 0 1] [ 0-1 0] 14.73 2 1 0 100 0 Through 0 0 3/4 0 Glide 1/2 0 0 c [ 0 1 0] [ 0 0 1] 16.81 2 1 0 100 0 Through 0 1/2 0 0 Glide 0 0 1/2 -1 * =================================== 100 0.143 at 0.269 1/4 0.499 O35 -O41 0.246 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 -------------------------------------------------------------------------------- ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) Det(T) ( 1 0 0 ) X ( 0 0 -1 ) = ( -1 0 0 ) = ( 0 0 -1 ) ( 0 -1 0 ) ( 0 1 0 ) 1.000 Cell Lattice a b c Alpha Beta Gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input oP 14.337 16.813 14.731 90.00 90.00 90.00 3551 orthorhombic mmm Reduced P 14.337 14.731 16.813 90.00 90.00 90.00 3551 Convent oP 14.731 14.337 16.813 90.00 90.00 90.00 3551 Orthorhombic mmm "global " PLATON-ADDSYM Page 3 ==================================================================================================================================== Conventional, New or Pseudo Symmetry ================================================================================ Space Group H-M: Pbca Space Group Hall: -P 2ac 2ab [Schoenflies: D2h^15] Lattice Type: oP, Centric, Orthorhombic, Order: 8( 4), No: 61, Laue: mmm Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 1/2 - X , - Y , 1/2 + Z 3 1/2 + X , 1/2 - Y , - Z 4 - X , 1/2 + Y , 1/2 - Z 5 - X , - Y , - Z 6 1/2 + X , Y , 1/2 - Z 7 1/2 - X , 1/2 + Y , Z 8 X , 1/2 - Y , 1/2 + Z :: Origin Shifted to:-0.4994,-0.2694, 0.2499 after Transformation :: ( 0.0000 0.0000 -1.0000) ( 0.4994) :: R/t for Coordinates ( -1.0000 0.0000 0.0000) ( 0.2694) :: ( 0.0000 1.0000 0.0000) ( -0.2499) :: - Symmetry Elements Preceded by an Asterisk are New and Indicate :: Missed/Pseudosymmetry.:: - Proposed Inversion or (Glide) Planes do NOT Apply :: for Chiral Molecules. :: - Glide Plane Codes are with Reference to the Input Cell !! P! global P 21 c a oP=>oP 0.0 0 0 0.000 0.00 0.500 100% Pbca  :: An SPF-style file is written to be used for the cell transformation.