+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008src0886 started at 17:13:21 on 22-Sep-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 12.177 14.458 15.155 76.82 79.62 73.51 50455 Reflections read from file 2008src0886.hkl; mean (I/sigma) = 13.08 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 25280 25187 25225 25257 37846 33701 33631 50455 N (int>3sigma) = 0 21072 20786 21036 21080 31447 28178 28073 42079 Mean intensity = 0.0 73.0 73.9 73.8 71.1 73.6 74.0 73.5 73.6 Mean int/sigma = 0.0 13.0 13.0 13.1 13.1 13.0 13.1 13.1 13.1 Lattice type: P chosen Volume: 2471.67 ------------------------------------------------------------------------------- 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: 12.177 14.458 15.155 76.82 79.62 73.51 Niggli form: a.a = 148.27 b.b = 209.03 c.c = 229.66 b.c = 49.97 a.c = 33.24 a.b = 49.97 ------------------------------------------------------------------------------- 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: 12.177 14.458 15.155 76.82 79.62 73.51 Volume: 2471.67 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 25280 25187 25225 25257 37846 33701 33631 50455 N (int>3sigma) = 0 21072 20786 21036 21080 31447 28178 28073 42079 Mean intensity = 0.0 73.0 73.9 73.8 71.1 73.6 74.0 73.5 73.6 Mean int/sigma = 0.0 13.0 13.0 13.1 13.1 13.0 13.1 13.1 13.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.914 [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 / 13.1 1.06 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 13.1 4.08 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0886.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.07 574 589 97.5 7.08 173.8 58.10 0.0299 0.0145 2.07 - 1.65 577 577 100.0 7.38 118.4 54.98 0.0344 0.0140 1.65 - 1.45 572 572 100.0 7.33 97.0 47.41 0.0372 0.0154 1.45 - 1.31 624 624 100.0 7.31 92.5 43.67 0.0368 0.0171 1.31 - 1.21 632 632 100.0 6.45 75.4 36.97 0.0366 0.0202 1.21 - 1.14 593 593 100.0 5.56 67.0 31.47 0.0373 0.0233 1.14 - 1.08 647 647 100.0 5.18 60.8 27.71 0.0378 0.0258 1.08 - 1.03 629 629 100.0 4.79 53.4 25.19 0.0434 0.0293 1.03 - 0.99 645 645 100.0 4.31 49.6 22.18 0.0468 0.0329 0.99 - 0.95 722 722 100.0 3.44 49.4 19.29 0.0424 0.0384 0.95 - 0.92 647 647 100.0 3.14 46.2 17.22 0.0414 0.0425 0.92 - 0.89 706 706 100.0 3.04 40.7 15.56 0.0455 0.0471 0.89 - 0.86 832 833 99.9 2.89 35.6 13.78 0.0482 0.0533 0.86 - 0.84 648 648 100.0 2.77 31.4 12.43 0.0520 0.0586 0.84 - 0.82 666 666 100.0 2.67 29.6 11.22 0.0551 0.0650 0.82 - 0.80 772 773 99.9 2.56 27.2 10.31 0.0565 0.0709 0.80 - 0.78 828 833 99.4 2.43 25.3 9.64 0.0618 0.0776 0.78 - 0.77 80 205 39.0 0.55 25.5 7.18 0.0672 0.1074 ------------------------------------------------------------------------------ 0.87 - 0.77 3541 3672 96.4 2.52 29.0 11.13 0.0552 0.0665 Inf - 0.77 11394 11541 98.7 4.37 59.8 25.37 0.0378 0.0302 Merged [A], lowest resolution = 6.88 Angstroms, 1448 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0886.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C45H28O1P2Cl4F6Au2 Formula weight = 1296.39 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.742, non-H atomic volume = 20.6 and following cell contents and analysis: C 90.00 41.69 % H 56.00 2.18 % O 2.00 1.23 % F 12.00 8.79 % P 4.00 4.78 % Cl 8.00 10.94 % Au 4.00 30.39 % F(000) = 1232.0 Mo-K(alpha) radiation Mu (mm-1) = 6.26 ------------------------------------------------------------------------------- File 2008src0886.ins set up as follows: TITL 2008src0886 in P-1 CELL 0.71073 12.1766 14.4577 15.1547 76.818 79.622 73.510 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O F P CL AU UNIT 90 56 2 12 4 8 4 TEMP 0.16 TREF HKLF 4 END -------------------------------------------------------------------------------