++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh037 started at 21:55:37 on 13-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.737 8.549 10.637 93.97 99.35 95.31 11955 Reflections read from file 2008lsh037.hkl; mean (I/sigma) = 11.52 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5964 5972 5972 6013 8954 7912 7987 11955 N (int>3sigma) = 0 4523 4599 4566 4616 6844 6118 6100 9204 Mean intensity = 0.0 30.5 31.1 30.1 33.3 30.6 30.8 30.0 30.6 Mean int/sigma = 0.0 11.5 11.6 11.5 11.4 11.6 11.5 11.4 11.6 Lattice type: P chosen Volume: 510.65 ------------------------------------------------------------------------------- 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: 5.737 8.549 10.637 93.97 99.35 95.31 Niggli form: a.a = 32.91 b.b = 73.09 c.c = 113.15 b.c = -6.30 a.c = -9.91 a.b = -4.54 ------------------------------------------------------------------------------- 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: 5.737 8.549 10.637 93.97 99.35 95.31 Volume: 510.65 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 5964 5972 5972 6013 8954 7912 7987 11955 N (int>3sigma) = 0 4523 4599 4566 4616 6844 6118 6100 9204 Mean intensity = 0.0 30.5 31.1 30.1 33.3 30.6 30.8 30.0 30.6 Mean int/sigma = 0.0 11.5 11.6 11.5 11.4 11.6 11.5 11.4 11.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 1.096 [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 / 11.6 2.52 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 11.6 13.97 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh037.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 121 124 97.6 6.52 100.1 47.36 0.0279 0.0218 2.05 - 1.60 138 139 99.3 6.88 67.1 49.98 0.0254 0.0166 1.60 - 1.40 120 120 100.0 6.87 42.6 44.48 0.0274 0.0159 1.40 - 1.25 169 169 100.0 6.93 31.0 38.70 0.0301 0.0176 1.25 - 1.15 149 149 100.0 6.81 43.2 36.28 0.0256 0.0176 1.15 - 1.05 228 229 99.6 6.60 29.9 30.66 0.0319 0.0208 1.05 - 1.00 142 142 100.0 6.58 19.7 28.61 0.0451 0.0233 1.00 - 0.95 172 172 100.0 5.59 18.5 21.60 0.0411 0.0281 0.95 - 0.90 227 227 100.0 4.72 12.2 16.54 0.0627 0.0381 0.90 - 0.85 274 274 100.0 3.85 8.4 12.64 0.0744 0.0513 0.85 - 0.80 343 343 100.0 2.89 8.4 9.67 0.0725 0.0660 0.80 - 0.77 262 265 98.9 2.47 6.5 7.06 0.0851 0.0943 ------------------------------------------------------------------------------ 0.90 - 0.77 879 882 99.7 3.06 7.9 9.82 0.0756 0.0681 Inf - 0.77 2345 2353 99.7 5.08 25.8 24.33 0.0334 0.0260 Merged [A], lowest resolution = 6.88 Angstroms, 382 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh037.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H13N1O3 Formula weight = 207.22 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.348, non-H atomic volume = 17.0 and following cell contents and analysis: C 22.00 63.75 % H 26.00 6.32 % N 2.00 6.76 % O 6.00 23.16 % F(000) = 220.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File 2008lsh037.ins set up as follows: TITL 2008lsh037 in P1 CELL 0.71073 5.7366 8.5492 10.6373 93.974 99.351 95.314 ZERR 2.00 0.0002 0.0005 0.0006 0.002 0.003 0.003 LATT -1 SFAC C H N O UNIT 22 26 2 6 TEMP 0.2 TREF HKLF 4 END -------------------------------------------------------------------------------