++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008sjc0013 started at 10:36:41 on 19-Jun-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.959 11.483 14.036 96.44 111.73 97.32 35984 Reflections read from file 2008sjc0013.hkl; mean (I/sigma) = 9.11 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 17981 18006 17983 18008 26985 23975 23974 35984 N (int>3sigma) = 0 14199 14220 14215 14158 21317 18912 18845 28403 Mean intensity = 0.0 44.3 46.2 45.4 45.3 45.3 45.9 46.2 45.7 Mean int/sigma = 0.0 9.1 9.2 9.2 9.1 9.2 9.2 9.1 9.1 Lattice type: P chosen Volume: 1603.02 ------------------------------------------------------------------------------- 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: 10.959 11.483 14.036 96.44 111.73 97.32 Niggli form: a.a = 120.11 b.b = 131.87 c.c = 197.01 b.c = -18.09 a.c = -56.95 a.b = -16.03 ------------------------------------------------------------------------------- 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: 10.959 11.483 14.036 96.44 111.73 97.32 Volume: 1603.02 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 17981 18006 17983 18008 26985 23975 23974 35984 N (int>3sigma) = 0 14199 14220 14215 14158 21317 18912 18845 28403 Mean intensity = 0.0 44.3 46.2 45.4 45.3 45.3 45.9 46.2 45.7 Mean int/sigma = 0.0 9.1 9.2 9.2 9.1 9.2 9.2 9.1 9.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.930 [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 / 9.1 1.25 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 9.1 5.02 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008sjc0013.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 374 388 96.4 6.28 146.3 36.95 0.0431 0.0246 2.05 - 1.60 429 429 100.0 6.62 101.8 39.68 0.0388 0.0210 1.60 - 1.40 407 407 100.0 6.52 68.3 34.02 0.0397 0.0219 1.40 - 1.25 493 493 100.0 6.62 53.0 31.35 0.0434 0.0241 1.25 - 1.15 490 490 100.0 6.45 48.5 27.26 0.0431 0.0280 1.15 - 1.05 690 690 100.0 6.42 37.1 22.90 0.0482 0.0332 1.05 - 1.00 455 455 100.0 6.19 31.0 19.10 0.0575 0.0384 1.00 - 0.95 560 560 100.0 5.35 25.4 16.27 0.0628 0.0463 0.95 - 0.90 687 688 99.9 4.65 20.6 13.44 0.0751 0.0567 0.90 - 0.85 876 876 100.0 3.74 16.7 10.49 0.0878 0.0701 0.85 - 0.80 1095 1095 100.0 2.74 13.2 7.72 0.0920 0.0965 0.80 - 0.77 796 817 97.4 2.34 10.7 6.16 0.1032 0.1211 ------------------------------------------------------------------------------ 0.90 - 0.77 2767 2788 99.2 2.94 13.6 8.15 0.0920 0.0918 Inf - 0.77 7352 7388 99.5 4.87 38.3 18.89 0.0488 0.0372 Merged [A], lowest resolution = 6.42 Angstroms, 1140 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008sjc0013.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C32H24N18Ag2F3O3S Formula weight = 1013.49 Tentative Z (number of formula units/cell) = 2.0 giving rho = 2.100, non-H atomic volume = 13.6 and following cell contents and analysis: C 64.00 37.92 % H 48.00 2.39 % N 36.00 24.88 % O 6.00 4.74 % F 6.00 5.62 % S 2.00 3.16 % Ag 4.00 21.29 % F(000) = 1006.0 Mo-K(alpha) radiation Mu (mm-1) = 1.38 ------------------------------------------------------------------------------- File 2008sjc0013.ins set up as follows: TITL 2008sjc0013 in P-1 CELL 0.71073 10.9593 11.4835 14.0362 96.445 111.731 97.318 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O F S AG UNIT 64 48 36 6 6 2 4 TEMP 0.08 TREF HKLF 4 END -------------------------------------------------------------------------------