++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 06skc0071 started at 14:28:21 on 14-Aug-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.300 11.925 15.450 76.20 74.81 89.76 24587 Reflections read from file 06skc0071.hkl; mean (I/sigma) = 2.12 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 12305 12300 12269 12268 18437 16372 16362 24587 N (int>3sigma) = 0 3022 3009 2977 3096 4504 4008 3953 5991 Mean intensity = 0.0 104.0 92.7 101.2 103.1 99.3 102.5 99.1 99.4 Mean int/sigma = 0.0 2.3 2.3 2.3 2.4 2.3 2.3 2.3 2.3 Lattice type: P chosen Volume: 1602.69 ------------------------------------------------------------------------------- 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: 9.300 11.925 15.450 76.20 74.81 89.76 Niggli form: a.a = 86.49 b.b = 142.20 c.c = 238.69 b.c = 43.95 a.c = 37.64 a.b = 0.47 ------------------------------------------------------------------------------- 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: 9.300 11.925 15.450 76.20 74.81 89.76 Volume: 1602.69 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 12305 12300 12269 12268 18437 16372 16362 24587 N (int>3sigma) = 0 3022 3009 2977 3096 4504 4008 3953 5991 Mean intensity = 0.0 104.0 92.7 101.2 103.1 99.3 102.5 99.1 99.4 Mean int/sigma = 0.0 2.3 2.3 2.3 2.4 2.3 2.3 2.3 2.3 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.827 [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 / 2.3 6.32 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 2.3 5.29 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C14H23O3N1S1 Formula weight = 285.39 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.183, non-H atomic volume = 21.1 and following cell contents and analysis: C 56.00 58.92 % H 92.00 8.12 % N 4.00 4.91 % O 12.00 16.82 % S 4.00 11.23 % F(000) = 616.0 Mo-K(alpha) radiation Mu (mm-1) = 0.21 ------------------------------------------------------------------------------- File 06skc0071p-1.ins set up as follows: TITL 06skc0071p-1 in P-1 CELL 0.71073 9.3001 11.9247 15.4496 76.199 74.813 89.758 ZERR 4.00 0.0024 0.0031 0.0044 0.019 0.013 0.017 LATT 1 SFAC C H N O S UNIT 56 92 4 12 4 TEMP 0.03 TREF HKLF 4 END 24587 Reflections written to new reflection file 06skc0071p-1.hkl -------------------------------------------------------------------------------