PLATON(V-100597)-Run for: TEST1 INPUT FILE FOR PSICALC DATE 14-May-97 TIME 10:49:00 ==================================================================================================================================== ============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) Reduced Cell (Acta Cryst. (1976),A32,297) --------------------------------------------------------------------------------- ------------------------------------------------ a = 7.6360 Angstrom alpha = 91.7400 Degree a = 7.636 alpha = 91.74 V = 1377.2 b = 9.8767 beta = 92.5800 b = 9.877 beta = 92.58 c = 18.9579 gamma = 105.1800 c = 18.958 gamma = 105.18 V = 1377.17 Cubic-Angstrom Lambda(MoKa) = 0.71069 Angstrom Niggli Values 58.310 97.550 359.400 -5.685 -6.515 -19.750 ========================== =============================================== Orthogonalization Matrices ========================================================= ========================== (See e.g. J.D.Dunitz, Xray Analysis and Structure determination of Organic Molecules, Cornell Univ. Press, 1979, P236) (XO) ( 7.63600 -2.58624 -0.85338 ) (X) , (X) ( 0.13096 0.03553 0.00746 ) (XO) Orthogonal Axes AO, BO and CO (YO) = ( 0 9.53208 -0.82799 )*(Y) , (Y) = ( 0 0.10491 0.00459 )*(YO) are defined as: (ZO) ( 0 0 18.92057 ) (Z) , (Z) ( 0 0 0.05285 ) (ZO) AO // A, CO // C*, BO // CO X AO Crystal Face Defining Data ========================== NR H K L Distance(cm) -------------------------------------------------------------------------------- 1 0.00 -0.01 -1.00 0.0403200 2 0.00 0.01 1.00 0.0367800 3 -1.00 1.05 1.17 0.0372700 4 1.00 -1.05 -1.17 0.0893000 5 -0.08 -1.00 -1.78 0.0812700 6 -0.03 -1.07 -1.00 0.0930200 7 -3.50 0.10 -1.00 0.0546600 8 0.04 1.20 1.00 0.0982800 POINTS OF INTERSECTION OF PLANES ================================ CRYSTAL SYSTEM INTERS. OF PLANES -------------------------------------------------------------------------------- VERTEX X Y Z FACE NO. -------------------------------------------------------------------------------- 1 -0.00682 0.00165 -0.00215 1 3 7 2 0.00518 0.01320 -0.00227 1 3 8 3 0.00310 -0.00854 -0.00205 1 4 5 4 0.02498 0.01254 -0.00226 1 4 8 5 -0.00711 -0.00771 -0.00206 1 5 7 6 -0.00817 -0.00425 0.00199 2 3 7 7 0.00635 0.00974 0.00185 2 3 8 8 0.00314 -0.01310 0.00208 2 4 6 9 0.02616 0.00907 0.00186 2 4 8 10 -0.00843 -0.01277 0.00207 2 6 7 11 0.00254 -0.01004 -0.00118 4 5 6 12 -0.00761 -0.01034 -0.00056 5 6 7 NR EDGE LENGTH (CM) ============================== 1 1 2 0.126 2 1 5 0.092 3 1 6 0.098 4 2 4 0.153 5 2 7 0.087 6 3 4 0.231 7 3 5 0.080 8 3 11 0.022 9 4 9 0.087 10 5 12 0.039 11 6 7 0.153 12 6 10 0.084 13 7 9 0.153 14 8 9 0.243 15 8 10 0.089 16 8 11 0.070 17 10 12 0.056 18 11 12 0.078 ANALYTICAL ABSORPTION CORRECTION PROGRAM -------------------------------------------------------------------------------- (see. N.W. Alcock (1990). Cryst. Computing, p271) :: MU = 23.800 MILLER INDICES AND DISTANCE 0.000 -0.010 -1.000 0.040320 0.000 0.010 1.000 0.036780 -1.000 1.050 1.170 0.037270 1.000 -1.050 -1.170 0.089300 -0.080 -1.000 -1.780 0.081270 -0.030 -1.070 -1.000 0.093020 -3.500 0.100 -1.000 0.054660 0.040 1.200 1.000 0.098280 THE VERTICES OF THE CRYSTAL ARE X Y Z FROM FACES -0.05015 0.03002 -0.03891 7 3 1 0.03810 0.11994 -0.04869 8 3 1 0.02280 -0.09053 -0.03733 5 4 1 0.18384 0.07354 -0.05517 8 4 1 -0.05232 -0.06180 -0.03423 7 5 1 -0.06009 -0.02549 0.04178 7 3 2 0.04673 0.08335 0.02994 8 3 2 0.02307 -0.13564 0.04223 6 4 2 0.19246 0.03695 0.02346 8 4 2 -0.06206 -0.10914 0.04604 7 6 2 0.01868 -0.10422 -0.02023 6 5 4 -0.05602 -0.08676 -0.00482 7 6 5 THE EDGES OF THE CRYSTAL LIE BETWEEN FACES AND VERTICES AND 1 3 1 2 1 7 1 5 3 7 1 6 1 8 2 4 3 8 2 7 1 4 3 4 1 5 3 5 4 5 3 11 4 8 4 9 5 7 5 12 2 3 6 7 2 7 6 10 2 8 7 9 2 4 8 9 2 6 8 10 4 6 8 11 6 7 10 12 5 6 11 12 SCALING FACTOR FOR CRYSTAL DIMENSIONS 5.195778 CRYSTAL VOLUME = 0.002275CM-3 H K L F**2 SIG(F**2) TRANSMISSION VOLUME 0 -10 -3 89.47 25.98 0.18554 0.002275 0 -10 -2 12.42 16.85 0.18995 0.002275 0 -10 -1 4.75 19.00 0.19372 0.002275 0 -10 0 11.13 13.97 0.19685 0.002275 0 -10 1 4.40 17.54 0.20008 0.002275 0 -10 2 9.42 14.57 0.20391 0.002275 1 1 2 963.66 20.11 0.11488 0.002275 1 1 3 1.99 8.14 0.10070 0.002275 1 1 4 3062.85 47.30 0.09853 0.002275 1 1 5 2264.02 39.42 0.09488 0.002275 2 2 11 374.76 35.49 0.09609 0.002275 2 2 10 1219.54 42.79 0.09746 0.002275 2 2 9 895.39 35.86 0.09898 0.002275 2 2 8 64.13 18.42 0.10042 0.002275 2 2 7 571.03 28.02 0.10136 0.002275 2 2 6 1085.24 35.91 0.10165 0.002275 2 2 5 3.04 11.94 0.10214 0.002275 2 2 4 88.71 12.65 0.11464 0.002275 2 2 3 333.12 13.70 0.17009 0.002275 2 2 2 308.75 11.16 0.21509 0.002275 2 2 1 19.24 5.02 0.22713 0.002275 2 2 0 56.13 6.53 0.21736 0.002275 2 2 -1 203.46 9.72 0.20161 0.002275 2 2 -2 14.12 6.12 0.18620 0.002275 2 2 -3 168.26 10.30 0.17277 0.002275 2 2 -4 733.42 18.96 0.16141 0.002275 2 2 -5 184.50 14.89 0.15176 0.002275 2 2 -6 894.13 23.42 0.14346 0.002275 2 2 -7 1808.90 37.89 0.13618 0.002275 2 2 -8 312.23 19.12 0.12968 0.002275 2 2 -9 235.83 18.02 0.12378 0.002275 2 2 -10 315.40 20.96 0.11832 0.002275 2 2 -11 227.71 25.44 0.11321 0.002275 2 2 -12 174.53 25.38 0.11820 0.002275 2 2 -13 412.40 31.06 0.12333 0.002275 2 2 -14 12.96 16.70 0.12813 0.002275 2 2 -15 150.54 22.00 0.13273 0.002275 2 2 -16 175.99 25.66 0.13717 0.002275 2 2 -17 38.73 19.43 0.14150 0.002275 2 2 -18 4.53 17.98 0.14575 0.002275 2 2 -19 7.40 29.60 0.14998 0.002275 2 3 -18 5.48 21.99 0.14233 0.002275 2 3 -17 657.88 37.05 0.13764 0.002275 2 3 -16 554.03 34.58 0.13274 0.002275 2 3 -15 12.62 19.37 0.12753 0.002275 2 3 -14 87.93 20.18 0.12339 0.002275 2 3 -13 22.52 22.37 0.12877 0.002275 2 3 -12 16.68 18.61 0.13432 0.002275 2 3 -11 122.06 18.27 0.14010 0.002275 2 3 -10 3.56 14.30 0.14616 0.002275 2 3 -9 14.35 11.21 0.15257 0.002275 2 3 -8 22.14 10.54 0.15940 0.002275 2 3 -7 276.61 16.49 0.16674 0.002275 2 3 -6 462.75 17.87 0.17463 0.002275 2 3 -5 358.95 15.23 0.18314 0.002275 2 3 -4 95.86 9.52 0.19226 0.002275 2 3 -3 414.91 14.32 0.20180 0.002275 2 3 -2 55.31 7.24 0.21135 0.002275 2 3 -1 59.16 7.73 0.21992 0.002275 2 3 0 382.74 14.37 0.22553 0.002275 2 3 1 381.07 13.39 0.22481 0.002275 2 3 2 209.81 10.89 0.21391 0.002275 2 3 3 2.10 8.31 0.19016 0.002275 2 3 4 1050.12 25.47 0.16370 0.002275 2 3 5 120.20 13.94 0.12837 0.002275 2 3 6 491.88 27.15 0.10425 0.002275 2 3 7 531.67 30.13 0.10222 0.002275 2 3 8 2075.28 53.15 0.10253 0.002275 2 3 9 288.39 26.55 0.10319 0.002275 2 3 10 128.12 22.53 0.10388 0.002275 2 3 11 973.83 39.90 0.10425 0.002275 2 3 12 180.93 27.52 0.10430 0.002275 2 3 13 85.65 23.43 0.10415 0.002275 2 3 14 16.07 25.79 0.10392 0.002275 2 3 15 7.54 29.96 0.10480 0.002275 2 3 16 60.54 24.46 0.11694 0.002275 2 3 17 48.70 23.49 0.12731 0.002275 2 4 16 35.60 27.80 0.10899 0.002275 2 4 15 4.98 19.82 0.10845 0.002275 2 4 14 44.27 23.48 0.10776 0.002275 2 4 13 6.08 24.23 0.10687 0.002275 2 4 12 138.80 31.20 0.10576 0.002275 2 4 11 318.17 32.25 0.10450 0.002275 2 4 10 5.71 23.03 0.10334 0.002275 2 4 9 175.95 25.07 0.10253 0.002275 2 4 8 460.50 31.30 0.10447 0.002275 2 4 7 97.60 25.66 0.11106 0.002275 2 4 6 71.01 14.39 0.13617 0.002275 2 4 5 58.13 11.93 0.16016 0.002275 2 4 4 399.30 19.20 0.18021 0.002275 3 4 1 65.63 10.80 0.22215 0.002275 3 4 0 440.84 17.69 0.22044 0.002275 3 4 -1 1690.86 32.83 0.21562 0.002275 3 4 -2 1015.28 25.01 0.20913 0.002275 3 4 -3 9.56 8.77 0.20188 0.002275 3 4 -4 895.58 25.31 0.19441 0.002275 3 4 -5 142.46 14.22 0.18701 0.002275 3 4 -6 32.86 14.96 0.17983 0.002275 9 -1 -3 9.73 39.03 0.09659 0.002275 9 -1 -2 10.50 42.10 0.09715 0.002275 9 -1 -1 9.20 36.89 0.10221 0.002275 9 -1 0 8.06 32.32 0.10797 0.002275 9 -1 1 34.82 33.16 0.11431 0.002275 9 -1 2 28.58 25.53 0.12104 0.002275 9 -1 3 19.89 27.96 0.12768 0.002275 9 -1 4 46.65 35.73 0.13376 0.002275 9 0 2 188.19 45.08 0.09517 0.002275 9 0 1 99.33 38.53 0.09292 0.002275 9 0 0 8.45 33.68 0.09353 0.002275 9 0 -1 77.16 39.59 0.09396 0.002275 9 0 -2 8.17 32.69 0.09421 0.002275 9 0 -3 9.54 38.39 0.09429 0.002275 9 0 -4 9.97 39.77 0.09428 0.002275 ARRAY SIZE NEEDED = 617 :: 113 Reflections Processed :: MIN Transmission = 0.09292 for the 9, 0, 1 :: MAX Transmission = 0.22713 for the 2, 2, 1 :: MEAN Transmission = 0.14132 :: Average Time per Reflection = 0.0175 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 test1.ins - Data Type ATOM :: NORMAL END of PLATON run - OUTPUT on FILE test1.lis