++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008sjc0017 started at 17:54:33 on 03-Jul-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.914 12.563 12.838 109.77 111.15 101.67 27985 Reflections read from file 2008sjc0017.hkl; mean (I/sigma) = 14.37 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 13991 13998 13959 13981 20974 18708 18626 27985 N (int>3sigma) = 0 13055 13112 13023 13075 19595 17458 17287 26092 Mean intensity = 0.0 92.3 91.7 91.4 92.3 91.8 92.4 92.2 91.8 Mean int/sigma = 0.0 14.3 14.4 14.4 14.5 14.4 14.4 14.3 14.4 Lattice type: P chosen Volume: 1303.93 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 9.914 12.563 12.838 109.77 111.15 101.67 Niggli form: a.a = 98.28 b.b = 157.84 c.c = 164.81 b.c = -54.55 a.c = -45.93 a.b = -25.20 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 9.914 12.563 12.838 109.77 111.15 101.67 Volume: 1303.93 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 13991 13998 13959 13981 20974 18708 18626 27985 N (int>3sigma) = 0 13055 13112 13023 13075 19595 17458 17287 26092 Mean intensity = 0.0 92.3 91.7 91.4 92.3 91.8 92.4 92.2 91.8 Mean int/sigma = 0.0 14.3 14.4 14.4 14.5 14.4 14.4 14.3 14.4 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.727 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.000 0 0.0 / 14.4 6.51 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 14.4 0.85 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008sjc0017.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 308 318 96.9 5.89 209.9 45.67 0.0245 0.0221 2.05 - 1.60 340 340 100.0 6.32 175.1 53.83 0.0228 0.0176 1.60 - 1.40 338 338 100.0 6.40 139.1 53.64 0.0258 0.0173 1.40 - 1.25 403 403 100.0 6.21 105.6 46.23 0.0252 0.0190 1.25 - 1.15 406 406 100.0 6.22 101.1 41.26 0.0269 0.0217 1.15 - 1.05 557 557 100.0 6.15 81.9 36.06 0.0301 0.0248 1.05 - 1.00 359 359 100.0 6.12 73.3 31.54 0.0375 0.0279 1.00 - 0.95 475 475 100.0 5.05 64.5 26.43 0.0432 0.0326 0.95 - 0.90 538 538 100.0 4.39 58.6 23.56 0.0516 0.0390 0.90 - 0.85 695 695 100.0 3.57 46.5 19.11 0.0649 0.0454 0.85 - 0.80 910 910 100.0 2.64 37.4 14.81 0.0558 0.0580 0.80 - 0.77 640 674 95.0 2.22 32.1 12.59 0.0540 0.0685 ------------------------------------------------------------------------------ 0.90 - 0.77 2245 2279 98.5 2.80 38.7 15.51 0.0596 0.0558 Inf - 0.77 5969 6013 99.3 4.65 79.7 29.71 0.0322 0.0293 Merged [A], lowest resolution = 6.36 Angstroms, 1068 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008sjc0017.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C24H16N6Cl2Pt Formula weight = 654.42 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.667, non-H atomic volume = 19.8 and following cell contents and analysis: C 48.00 44.05 % H 32.00 2.46 % N 12.00 12.85 % Cl 4.00 10.83 % Pt 2.00 29.81 % F(000) = 628.0 Mo-K(alpha) radiation Mu (mm-1) = 5.61 ------------------------------------------------------------------------------- File 2008sjc0017.ins set up as follows: TITL 2008sjc0017 in P-1 CELL 0.71073 9.9136 12.5634 12.8377 109.770 111.154 101.671 ZERR 2.00 0.0003 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H N CL PT UNIT 48 32 12 4 2 TEMP 0.05 TREF HKLF 4 END -------------------------------------------------------------------------------