PLATON-94(V-280495)-Run for: ABSTEST DATE 28-Apr-95 TIME 13:41:53 ==================================================================================================================================== ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) Reduced Cell (Acta Cryst. A32,(1976),297) --------------------------------------------------------------------------------- ------------------------------------------------ a = 10.0006 Angstrom alpha = 95.8100 Degree a = 10.000 alpha = 95.81 V = 1221.7 b = 11.0002 beta =101.3100 b = 11.000 beta = 101.31 c = 12.0012 gamma =106.8000 c = 12.001 gamma = 106.80 V = 1221.68 Cubic-Angstrom Lambda(MoKa) = 0.71073 Angstrom Niggli Values 100.010 121.000 144.030 -13.365 -23.540 -31.795 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 10.00060 -3.17941 -2.35364 ) (X) , (X) ( 0.09999 0.03019 0.02544 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0.00000 10.53071 -1.97965 )*(Y) , (Y) = ( -0.00000 0.09496 0.01621 )*(YO) are defined as: (ZO) ( 0.00000 0.00000 11.60044 ) (Z) , (Z) ( 0.00000 -0.00000 0.08620 ) (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 P1 No: 1, Laue: -1 Lattice Type: aP, Acentric, Triclinic, Nsym: 1( 1) CHIRAL - See P.G. Jones, Acta Cryst. (1986), A42, 57. Nr ***** Symmetry Operation(s) ***** 1 X , Y , Z 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 0.07037 1.81894 3 2 1 1.00000 2.24062 -0.78186 5 2 1 1.00000 -1.47982 -1.42328 5 3 1 0.24342 0.32292 1.97847 4 3 2 -0.46943 3.07688 -0.88638 5 4 2 -0.80710 -1.18033 -1.67750 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 0.325004 CRYSTAL VOLUME = 8.510334 H K L F**2 SIG(F**2) TRANSMISSION VOLUME 0 1 1 21.92 0.06 0.33488 8.510334 0 1 1 23.67 0.06 0.31006 8.510334 0 0 1 13.37 0.06 0.33968 8.510334 0 0 -1 13.37 0.06 0.33968 8.510334 1 2 3 70.48 0.06 0.31995 8.510334 1 2 -3 52.86 0.12 0.16799 8.510334 1 -2 3 52.87 0.08 0.25627 8.510334 1 -2 3 43.61 0.06 0.31073 8.510334 1 -2 -3 55.13 0.06 0.33575 8.510334 -1 2 3 55.13 0.06 0.33575 8.510334 -1 2 -3 52.85 0.08 0.26583 8.510334 -1 -2 3 52.84 0.11 0.17733 8.510334 -1 -2 -3 70.46 0.06 0.31749 8.510334 13 Reflections TMAX = 0.33968 TMIN = 0.16799 F**2 SCALED BY 1.00000 ARRAY SIZE NEEDED 340