The platon crystallographic package
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- ADDSYM LISTING OUTPUT for Example 2
Glide = 0 0 1/2 -1 * ====================================== 0.270 at 0.174 0.249 0.387 F3 -F4 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( -1 2 0 ) ( 0 1 0 ) ( 1 0 0 ) Det(T) ( 1 0 0 ) X ( 1/2 1/2 0 ) = ( 0 1 0 ) = ( 0 0 -1 ) ( 0 0 -1 ) ( 0 0 1 ) 1.000 Cell Lattice a b c alpha beta gamma Volume CrystalSystem Laue -------------------------------------------------------------------------------- Input mC 14.246 6.904 17.687 90.00 97.19 90.00 1726 Monoclinic 2/m Reduced P 6.903 7.915 17.687 83.53 90.00 64.15 863 Convent mC 14.246 6.904 17.687 90.00 97.19 90.00 1726 Monoclinic 2/m Conventional, New or Pseudo Symmetry ================================================================================ Space Group C2/c No: 15, Laue: 2/m [Hall: -C 2yc ] Lattice Type mC, Centric, Monoclinic, Order 8( 2) [Shoenflies: C2h^6 ] Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 2 X , - Y , 1/2 + Z 3 - X , - Y , - Z 4 - X , Y , 1/2 - Z 5 1/2 + X , 1/2 + Y , Z 6 1/2 + X , 1/2 - Y , 1/2 + Z 7 1/2 - X , 1/2 - Y , - Z 8 1/2 - X , 1/2 + Y , 1/2 - Z :: Origin shifted to: 0.424, 0.499, 0.387 after transformation :: * Symmetry Elements preceded by an Asterisk are New and indicate :: Missed/Pseudosymmetry Summary :: M/P AACRUB Cc R=0.0380 mC => mC 0.000 0.00 0.500 100% C2/c :: note: glide plane codes are with reference to input cell !! :: An SPF-style file is written to be used for the cell transformation. Example 2: This example shows how to detect and correct for missed symmetry for a structure initially solved and refined as a structure in space group Cc. The structure is actually taken from the Cambridge Crystallographic Database and was shown by Marsh & Herbstein (1988) to be better described in space group Fdd2. TITL CcToFdd2 Cc (Anonymous Example from CSD) CELL 0.71073 6.6260 41.0800 6.6000 90.000 120.110 90.000 ZERR 1 0.0030 0.0200 0.0030 0.000 0.050 0.000 LATT -7 SYMM X , - Y , 0.50000 + Z SFAC C H S UNIT 56 80 16 S1 3 0.21990 0.21930 0.19410 11.0000 0.1000 S2 3 0.57670 0.14380 -0.14760 11.0000 0.1000 C1 1 0.31270 0.19010 -0.11180 11.0000 0.1000 C2 1 0.10530 0.19950 -0.09000 11.0000 0.1000 C3 1 0.50640 0.19980 0.31840 11.0000 0.1000 C4 1 0.53620 0.19040 0.11230 11.0000 0.1000 C5 1 0.68580 0.16180 0.14100 11.0000 0.1000 C6 1 0.29050 0.16190 -0.27040 11.0000 0.1000 C7 1 0.49320 0.21550 -0.06860 11.0000 0.1000 H1 2 -0.00400 0.18300 -0.11100 11.0000 0.0500 H2 2 -0.01900 0.22400 -0.20400 11.0000 0.0500 H3 2 0.58900 0.21600 0.41300 11.0000 0.0500 H4 2 0.50900 0.18200 0.38400 11.0000 0.0500 H5 2 0.64100 0.14200 0.24000 11.0000 0.0500 H6 2 0.81500 0.16700 0.19300 11.0000 0.0500 H7 2 0.25600 0.16600 -0.43500 11.0000 0.0500 H8 2 0.15500 0.14300 -0.31100 11.0000 0.0500 H9 2 0.44100 0.23600 -0.07100 11.0000 0.0500 H10 2 0.61400 0.21300 -0.14300 11.0000 0.0500 S3 3 0.56400 0.03100 -0.11710 11.0000 0.1000 S4 3 1.26330 0.10620 0.22630 11.0000 0.1000 C8 1 0.96450 0.05950 0.19380 11.0000 0.1000 C9 1 0.73190 0.05000 0.16440 11.0000 0.1000 C10 1 0.73020 0.04990 -0.23680 11.0000 0.1000 C11 1 0.95900 0.05970 -0.03760 11.0000 0.1000 C12 1 1.08120 0.08900 -0.06300 11.0000 0.1000 C13 1 1.09330 0.08840 0.34010 11.0000 0.1000 C14 1 1.09940 0.03490 0.14280 11.0000 0.1000 H11 2 0.73700 0.04400 0.31000 11.0000 0.0500 H12 2 0.64900 0.07000 0.15800 11.0000 0.0500 H13 2 0.76500 0.03100 -0.33000 11.0000 0.0500 H14 2 0.66400 0.06800 -0.31900 11.0000 0.0500 H15 2 0.96400 0.10000 -0.20500 11.0000 0.0500 H16 2 1.15500 0.08300 -0.11000 11.0000 0.0500 H17 2 1.17300 0.08100 0.47500 11.0000 0.0500 H18 2 0.93000 0.10400 0.32300 11.0000 0.0500 H19 2 1.02700 0.02000 0.09600 11.0000 0.0500 H20 2 1.26800 0.04000 0.26600 11.0000 0.0500 HKLF 4 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 END ADDSYM LISTING OUTPUT for Example 2: ADDSYM - CHECK (cf. MISSYM (C): Le Page, Y., J. Appl. Cryst. (1987), 20, 264-269; J. Appl. Cryst. (1988), 21, 983-984) -------------------------------------------------------------------------- - This ADDSYM Search is run on ALL NON-H Chemical Types - Number of Input Atoms Included in Search = 18 - The Structure implies the following Symmetry Elements subject to the Criteria: 1.00 Deg., (metric) 0.25 Ang. (distances) and 0.45 Ang. (inv. and transl.) Symm. Input Reduced (Ang) (Deg) (Ang) Input Cell Elem Cell Row Cell Row d Type Dot Angle Max. dev. x y z -------------------------------------------------------------------------------- n [ 0 1 0] [ 1 1 2] 41.080 2 2 0.00 0 through 0 3/4 0 Glide = 1/2 0 1/2 d * [ 1 0 2] [ 1-1 0] 11.418 2 2 0.02 0.026 through 0.894 0 0.788 C13 -C6 Glide = 1/4 1/4 0 2 * [ 1 0 0] [-1-1 0] 6.626 2 2 0.02 0.026 through 0.269 1/8 0.538 C13 -C6 Reduced->Convent Input->Reduced T = Input->Convent: a' = T a -------------------------------------------------------------------------------- ( 1 1 2 ) ( 0 0 -1 ) ( 0 -1 0 ) Det(T) Yüklə 5,01 Kb. Dostları ilə paylaş:
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