+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008src0881 started at 09:51:16 on 18-Sep-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 12.196 13.380 14.728 94.55 95.86 94.18 51406 Reflections read from file 2008src0881.hkl; mean (I/sigma) = 8.38 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 25641 25729 25758 25654 38564 34285 34307 51406 N (int>3sigma) = 0 19788 19963 20001 20357 29876 26509 26579 39771 Mean intensity = 0.0 24.4 25.3 25.2 19.2 25.0 25.3 25.2 25.1 Mean int/sigma = 0.0 8.4 8.4 8.4 8.3 8.4 8.4 8.4 8.4 Lattice type: P chosen Volume: 2375.28 ------------------------------------------------------------------------------- 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: 12.196 13.380 14.728 94.55 95.86 94.18 Niggli form: a.a = 148.74 b.b = 179.02 c.c = 216.92 b.c = -15.64 a.c = -18.33 a.b = -11.90 ------------------------------------------------------------------------------- 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: 12.196 13.380 14.728 94.55 95.86 94.18 Volume: 2375.28 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 25641 25729 25758 25654 38564 34285 34307 51406 N (int>3sigma) = 0 19788 19963 20001 20357 29876 26509 26579 39771 Mean intensity = 0.0 24.4 25.3 25.2 19.2 25.0 25.3 25.2 25.1 Mean int/sigma = 0.0 8.4 8.4 8.4 8.3 8.4 8.4 8.4 8.4 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.946 [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 / 8.4 1.25 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 8.4 5.76 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0881.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.07 551 566 97.3 9.08 64.3 41.51 0.0384 0.0205 2.07 - 1.65 563 563 100.0 9.17 45.0 40.90 0.0439 0.0196 1.65 - 1.44 575 575 100.0 7.29 34.9 33.36 0.0471 0.0233 1.44 - 1.31 564 564 100.0 6.27 28.8 27.63 0.0497 0.0278 1.31 - 1.21 610 610 100.0 5.80 24.8 23.76 0.0531 0.0316 1.21 - 1.14 561 561 100.0 5.53 21.3 20.36 0.0593 0.0359 1.14 - 1.08 634 634 100.0 4.63 20.9 17.87 0.0528 0.0413 1.08 - 1.03 609 609 100.0 4.21 17.6 15.36 0.0559 0.0472 1.03 - 0.99 614 614 100.0 4.03 16.6 13.94 0.0610 0.0512 0.99 - 0.95 693 693 100.0 3.89 14.0 12.36 0.0677 0.0569 0.95 - 0.92 621 621 100.0 3.68 13.1 11.39 0.0725 0.0636 0.92 - 0.89 695 695 100.0 3.56 11.6 10.53 0.0764 0.0687 0.89 - 0.86 805 805 100.0 3.37 10.7 9.62 0.0856 0.0752 0.86 - 0.84 581 581 100.0 3.28 8.8 8.48 0.0950 0.0846 0.84 - 0.82 668 668 100.0 3.14 8.2 7.82 0.1036 0.0937 0.82 - 0.80 715 715 100.0 3.06 8.2 7.46 0.1068 0.0995 0.80 - 0.78 814 817 99.6 2.83 6.8 6.38 0.1253 0.1176 0.78 - 0.76 72 273 26.4 0.37 6.9 4.76 0.1321 0.1705 ------------------------------------------------------------------------------ 0.86 - 0.76 3122 3326 93.9 2.86 8.1 7.53 0.1054 0.0985 Inf - 0.76 10945 11164 98.0 4.60 19.7 17.13 0.0524 0.0426 Merged [A], lowest resolution = 6.65 Angstroms, 1648 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0881.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C42H24O1P2Cl10Au2 Formula weight = 1355.05 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.895, non-H atomic volume = 20.8 and following cell contents and analysis: C 84.00 37.23 % H 48.00 1.79 % O 2.00 1.18 % P 4.00 4.57 % Cl 20.00 26.16 % Au 4.00 29.07 % F(000) = 1284.0 Mo-K(alpha) radiation Mu (mm-1) = 6.83 ------------------------------------------------------------------------------- File 2008src0881.ins set up as follows: TITL 2008src0881 in P-1 CELL 0.71073 12.1958 13.3800 14.7281 94.551 95.856 94.182 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O P CL AU UNIT 84 48 2 4 20 4 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------