++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh051 started at 10:58:25 on 06-Mar-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.506 7.261 11.457 103.71 93.06 100.53 8961 Reflections read from file 2008lsh051.hkl; mean (I/sigma) = 8.50 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4463 4488 4457 4475 6704 6009 5983 8961 N (int>3sigma) = 0 3079 3091 3030 3056 4600 4126 4143 6136 Mean intensity = 0.0 31.7 33.1 32.5 34.8 32.4 32.9 33.9 33.4 Mean int/sigma = 0.0 8.5 8.7 8.5 8.5 8.6 8.6 8.6 8.6 Lattice type: P chosen Volume: 435.23 ------------------------------------------------------------------------------- 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: 5.506 7.261 11.457 103.71 93.06 100.53 Niggli form: a.a = 30.32 b.b = 52.72 c.c = 131.26 b.c = -19.71 a.c = -3.37 a.b = -7.30 ------------------------------------------------------------------------------- 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: 5.506 7.261 11.457 103.71 93.06 100.53 Volume: 435.23 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 4463 4488 4457 4475 6704 6009 5983 8961 N (int>3sigma) = 0 3079 3091 3030 3056 4600 4126 4143 6136 Mean intensity = 0.0 31.7 33.1 32.5 34.8 32.4 32.9 33.9 33.4 Mean int/sigma = 0.0 8.5 8.7 8.5 8.5 8.6 8.6 8.6 8.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.987 [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 / 8.6 1.22 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 8.6 7.59 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh051.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 103 104 99.0 7.13 133.4 48.34 0.0364 0.0251 2.05 - 1.60 118 118 100.0 7.48 62.6 37.90 0.0429 0.0263 1.60 - 1.40 105 105 100.0 7.11 32.5 28.91 0.0564 0.0317 1.40 - 1.25 143 143 100.0 7.32 22.5 24.40 0.0604 0.0300 1.25 - 1.15 131 131 100.0 5.94 37.8 23.03 0.0549 0.0357 1.15 - 1.05 186 186 100.0 5.22 30.3 20.47 0.0620 0.0364 1.05 - 1.00 131 131 100.0 4.60 20.9 15.49 0.0710 0.0485 1.00 - 0.95 147 147 100.0 3.77 14.3 11.41 0.0796 0.0631 0.95 - 0.90 176 176 100.0 3.15 12.2 9.20 0.1045 0.0820 0.90 - 0.85 255 257 99.2 3.00 9.8 7.69 0.1143 0.1012 0.85 - 0.80 278 278 100.0 2.79 8.2 5.68 0.1404 0.1296 0.80 - 0.76 226 276 81.9 1.94 5.3 3.96 0.1838 0.2189 ------------------------------------------------------------------------------ 0.90 - 0.76 759 811 93.6 2.57 7.9 5.84 0.1356 0.1356 Inf - 0.76 1999 2052 97.4 4.37 25.7 16.29 0.0548 0.0463 Merged [A], lowest resolution = 6.91 Angstroms, 313 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh051.hkl ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H11 N1 O2 Formula weight = 177.20 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.352, non-H atomic volume = 16.7 and following cell contents and analysis: C 20.00 67.78 % H 22.00 6.26 % N 2.00 7.91 % O 4.00 18.06 % F(000) = 188.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2008lsh051.ins set up as follows: TITL 2008lsh051 in P-1 CELL 0.71073 5.5061 7.2607 11.4567 103.709 93.064 100.528 ZERR 2.00 0.0002 0.0003 0.0005 0.002 0.003 0.003 LATT 1 SFAC C H N O UNIT 20 22 2 4 TEMP file. TREF HKLF 4 END -------------------------------------------------------------------------------