PLATON(V-100597)-Run for: STANDARD DATA FOR ASYMMETRICAL CRYSTAL DATE 14-May-97 TIME 10:50:49 ==================================================================================================================================== ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) Reduced Cell (Acta Cryst. (1976),A32,297) --------------------------------------------------------------------------------- ------------------------------------------------ a = 10.0000 Angstrom alpha = 95.8000 Degree a = 10.000 alpha = 95.80 V = 1221.5 b = 11.0000 beta = 101.3100 b = 11.000 beta = 101.31 c = 12.0000 gamma = 106.8000 c = 12.000 gamma = 106.80 V = 1221.50 Cubic-Angstrom Lambda(CuKa) = 1.54200 Angstrom Niggli Values 100.000 121.000 144.000 -13.340 -23.535 -31.795 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 10.00000 -3.17935 -2.35341 ) (X) , (X) ( 0.10000 0.03019 0.02544 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 10.53051 -1.97728 )*(Y) , (Y) = ( 0 0.09496 0.01619 )*(YO) are defined as: (ZO) ( 0 0 11.59965 ) (Z) , (Z) ( 0 0 0.08621 ) (ZO) AO // A, CO // C*, BO // CO X AO Crystal Face Defining Data ========================== NR H K L Distance(cm) -------------------------------------------------------------------------------- 1 1.00 0.00 0.00 1.0000000 2 0.00 1.00 1.00 1.5000000 3 0.00 -2.00 1.00 0.5000000 4 -3.00 0.00 1.00 0.3000000 5 1.00 1.00 -4.00 1.3000000 POINTS OF INTERSECTION OF PLANES ================================ CRYSTAL SYSTEM INTERS. OF PLANES -------------------------------------------------------------------------------- VERTEX X Y Z FACE NO. -------------------------------------------------------------------------------- 1 0.10751 0.03693 0.17255 1 2 3 2 0.10751 0.23524 -0.02576 1 2 5 3 0.10751 -0.10473 -0.11076 1 3 5 4 0.02616 0.03693 0.17255 2 3 4 5 -0.05047 0.26684 -0.05736 2 4 5 6 -0.08678 -0.13249 -0.16627 3 4 5 NR EDGE LENGTH (CM) ============================== 1 1 2 3.387 2 1 3 3.594 3 1 4 0.813 4 2 3 3.776 5 2 5 1.694 6 3 6 1.849 7 4 5 4.037 8 4 6 4.090 9 5 6 4.344 ANALYTICAL ABSORPTION CORRECTION PROGRAM -------------------------------------------------------------------------------- (see. N.W. Alcock (1990). Cryst. Computing, p271) :: MU = 1.000 MILLER INDICES AND DISTANCE 1.000 0.000 0.000 1.000000 0.000 1.000 1.000 1.500000 0.000 -2.000 1.000 0.500000 -3.000 0.000 1.000 0.300000 1.000 1.000 -4.000 1.300000 THE VERTICES OF THE CRYSTAL ARE X Y Z FROM FACES 1.00000 0.07034 1.81875 3 2 1 1.00000 2.24068 -0.78153 5 2 1 1.00000 -1.47990 -1.42353 5 3 1 0.24337 0.32287 1.97829 4 3 2 -0.46948 3.07691 -0.88598 5 4 2 -0.80714 -1.18050 -1.67777 5 4 3 THE EDGES OF THE CRYSTAL LIE BETWEEN FACES AND VERTICES AND 1 2 1 2 1 3 1 3 2 3 1 4 1 5 2 3 2 5 2 5 3 5 3 6 2 4 4 5 3 4 4 6 4 5 5 6 SCALING FACTOR FOR CRYSTAL DIMENSIONS 0.325001 CRYSTAL VOLUME = 8.510453CM-3 H K L F**2 SIG(F**2) TRANSMISSION VOLUME 0 1 1 2.99 2.99 0.33488 8.510453 0 0 1 2.94 2.94 0.33967 8.510453 0 0 -1 2.94 2.94 0.33967 8.510453 1 2 3 3.13 3.13 0.31996 8.510453 ARRAY SIZE NEEDED = 340 :: 4 Reflections Processed :: MIN Transmission = 0.31996 for the 1, 2, 3 :: MAX Transmission = 0.33967 for the 0, 0, 1 :: MEAN Transmission = 0.33355 :: Average Time per Reflection = 0.1387 Seconds =========== ********************************************************* N O T I C E ************************************************** =========== PLATON Reference : Spek, A.L. (1990), Acta Cryst. A46, C-34 - Output Values (Esd) may have been set to 99, 999 or 9999 to Avoid Format Overflow - Derived Parameter SU's (= Esd's) may be Incorrect in Cases where Covariances in the Atom Parameters should have been taken into Account (e.g. Those Involving Atoms That were Refined with Constraints) - ROUNDING, in particular of the Input Coordinate Data, may give deviating values for derived geometry parameters. However, differences should be within the associated esd-range. - PLATON is NOT a Finished Program. The Implementation of Additional Options is Planned. Some of the More Advanced Features are Experimental and may Contain Loose Ends. - The Communication of Glitches Encountered will be Appreciated: INTERNET/E-mail: SPEA@XRAY.CHEM.RUU.NL - Recent versions of PLATON may be obtained by Anonymous FTP from xraysoft.chem.ruu.nl :: Input Data from File test2.ins - Data Type ATOM :: NORMAL END of PLATON run - OUTPUT on FILE test2.lis