++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh032 started at 15:06:49 on 22-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.478 9.586 13.243 90.00 103.34 90.00 10123 Reflections read from file 2008lsh032.hkl; mean (I/sigma) = 13.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5082 5087 5055 5046 7612 6759 6755 10123 N (int>3sigma) = 0 4176 4265 3919 4156 6180 5622 5602 8397 Mean intensity = 0.0 339.3 325.5 288.3 289.7 317.8 332.2 340.2 333.4 Mean int/sigma = 0.0 13.5 13.9 12.9 13.5 13.4 13.9 13.8 13.7 Lattice type: P chosen Volume: 923.69 ------------------------------------------------------------------------------- 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: 7.478 9.586 13.243 90.00 103.34 90.00 Niggli form: a.a = 55.92 b.b = 91.88 c.c = 175.38 b.c = 0.00 a.c = -22.86 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.015 [ 1772] Cell: 7.478 9.586 13.243 90.00 103.34 90.00 Volume: 923.69 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 5082 5087 5055 5046 7612 6759 6755 10123 N (int>3sigma) = 0 4176 4265 3919 4156 6180 5622 5602 8397 Mean intensity = 0.0 339.3 325.5 288.3 289.7 317.8 332.2 340.2 333.4 Mean int/sigma = 0.0 13.5 13.9 12.9 13.5 13.4 13.9 13.8 13.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.961 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 11 359 391 380 N I>3s 0 3 197 194 1.0 1.5 217.1 223.2 0.6 0.6 9.0 9.2 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] P2(1)/c # 14 centro 4 19410 0.015 1772 0.6 / 9.0 1.21 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh032.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 115 124 92.7 5.95 1104.9 54.21 0.0167 0.0181 2.10 - 1.65 123 123 100.0 6.78 750.1 52.21 0.0177 0.0144 1.65 - 1.40 148 148 100.0 6.78 354.9 47.27 0.0232 0.0154 1.40 - 1.25 151 151 100.0 6.77 277.2 39.69 0.0273 0.0179 1.25 - 1.15 159 159 100.0 6.48 344.8 38.49 0.0262 0.0190 1.15 - 1.05 199 199 100.0 5.32 289.5 31.47 0.0305 0.0239 1.05 - 1.00 150 150 100.0 4.59 156.5 22.57 0.0399 0.0283 1.00 - 0.95 163 163 100.0 4.39 162.1 22.21 0.0413 0.0296 0.95 - 0.90 210 210 100.0 3.81 122.7 18.01 0.0504 0.0391 0.90 - 0.85 262 263 99.6 3.08 91.4 13.74 0.0567 0.0485 0.85 - 0.80 314 321 97.8 2.65 65.0 10.67 0.0620 0.0638 0.80 - 0.77 242 245 98.8 2.34 64.1 9.33 0.0654 0.0759 ------------------------------------------------------------------------------ 0.90 - 0.77 818 829 98.7 2.69 73.2 11.25 0.0604 0.0608 Inf - 0.77 2236 2256 99.1 4.49 251.2 25.95 0.0262 0.0244 Merged [A], lowest resolution = 6.44 Angstroms, 274 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh032.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H15N1O2 Formula weight = 181.23 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.303, non-H atomic volume = 17.8 and following cell contents and analysis: C 40.00 66.27 % H 60.00 8.34 % N 4.00 7.73 % O 8.00 17.66 % F(000) = 392.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File p21c.ins set up as follows: TITL p21c in P2(1)/c CELL 0.71073 13.2432 9.5856 7.4783 90.000 103.345 90.000 ZERR 4.00 0.0003 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 40 60 4 8 TEMP 0.1 TREF HKLF 4 END 10123 Reflections written to new reflection file p21c.hkl -------------------------------------------------------------------------------