+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008lsh080 started at 17:32:00 on 04-Nov-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.445 19.281 7.311 90.00 117.05 90.00 6080 Reflections read from file 2008lsh080.hkl; mean (I/sigma) = 12.04 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3004 3004 0 3024 3004 4043 4065 6080 N (int>3sigma) = 0 2625 2625 0 2632 2625 3528 3552 5311 Mean intensity = 0.0 16.0 16.0 0.0 17.0 16.0 16.4 16.0 16.1 Mean int/sigma = 0.0 12.0 12.0 0.0 12.0 12.0 12.0 12.1 12.1 Lattice type: C chosen Volume: 1060.13 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 0.0000 -1.0000 1.0000 0.0000 1.0000 -0.5000 -0.5000 0.0000 Unitcell: 7.311 8.283 10.525 104.36 100.51 114.77 Niggli form: a.a = 53.45 b.b = 68.61 c.c = 110.77 b.c = -21.62 a.c = -14.04 a.b = -25.37 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.021 [ 1115] Cell: 8.445 19.281 7.311 90.00 117.05 90.00 Volume: 1060.13 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC I-lattice R(sym) = 0.021 [ 1115] Cell: 7.311 19.281 8.283 90.00 114.77 90.00 Volume: 1060.13 Matrix: 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3004 3004 0 3024 3004 4043 4065 6080 N (int>3sigma) = 0 2625 2625 0 2632 2625 3528 3552 5311 Mean intensity = 0.0 16.0 16.0 0.0 17.0 16.0 16.4 16.0 16.1 Mean int/sigma = 0.0 12.0 12.0 0.0 12.0 12.0 12.0 12.1 12.1 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.809 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 79 N I>3s 0 0.1 0.5 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] C2/c # 15 centro 1 3696 0.021 1115 0.5 / 12.1 3.42 [B] Cc # 9 non-cen 1 566 0.021 1115 0.5 / 12.1 1.56 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh080.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.10 65 67 97.0 5.81 74.9 52.21 0.0232 0.0222 2.10 - 1.66 64 64 100.0 6.52 46.4 57.01 0.0235 0.0156 1.66 - 1.45 68 68 100.0 6.53 21.0 48.01 0.0283 0.0173 1.45 - 1.32 65 65 100.0 6.42 12.4 36.91 0.0377 0.0219 1.32 - 1.22 64 64 100.0 6.70 14.0 35.58 0.0374 0.0222 1.22 - 1.15 71 71 100.0 6.42 16.9 35.05 0.0365 0.0231 1.15 - 1.08 75 75 100.0 6.37 14.8 30.42 0.0360 0.0250 1.08 - 1.03 75 75 100.0 6.32 10.7 26.62 0.0452 0.0288 1.03 - 0.99 67 67 100.0 5.70 7.3 21.29 0.0561 0.0350 0.99 - 0.95 78 78 100.0 5.08 6.5 19.96 0.0598 0.0401 0.95 - 0.92 70 70 100.0 4.70 5.1 15.88 0.0772 0.0506 0.92 - 0.89 84 84 100.0 3.90 4.2 14.59 0.0675 0.0597 0.89 - 0.86 94 94 100.0 3.55 4.7 12.80 0.0791 0.0623 0.86 - 0.83 97 98 99.0 2.76 3.0 8.27 0.0929 0.0916 0.83 - 0.81 89 89 100.0 2.51 2.5 7.42 0.1134 0.1079 0.81 - 0.79 81 82 98.8 2.41 2.7 7.21 0.1060 0.1069 0.79 - 0.77 50 51 98.0 2.27 2.4 6.71 0.1101 0.1282 ------------------------------------------------------------------------------ 0.87 - 0.77 383 386 99.2 2.70 3.0 8.42 0.0972 0.0935 Inf - 0.77 1257 1262 99.6 4.82 13.6 24.39 0.0349 0.0286 Merged [A], lowest resolution = 7.01 Angstroms, 181 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh080.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H13N1O3 Formula weight = 207.23 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.298, non-H atomic volume = 17.7 and following cell contents and analysis: C 44.00 63.76 % H 52.00 6.32 % N 4.00 6.76 % O 12.00 23.16 % F(000) = 440.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2008lsh080.ins set up as follows: TITL 2008lsh080 in Cc CELL 0.71073 8.4447 19.2810 7.3108 90.000 117.051 90.000 ZERR 4.00 0.0003 0.0012 0.0005 0.000 0.004 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O UNIT 44 52 4 12 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------