++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh171 started at 16:44:50 on 17-Jan-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.108 4.828 15.268 90.00 99.17 90.00 11046 Reflections read from file 2008lsh171.hkl; mean (I/sigma) = 9.44 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5526 5463 5563 5468 8276 7370 7376 11046 N (int>3sigma) = 0 4000 3447 4119 3646 5783 5318 5350 8029 Mean intensity = 0.0 281.7 174.0 274.0 236.4 243.6 281.2 284.2 283.0 Mean int/sigma = 0.0 9.5 8.1 9.6 8.9 9.1 9.4 9.6 9.5 Lattice type: P chosen Volume: 808.43 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 4.828 11.108 15.268 99.17 90.00 90.00 Niggli form: a.a = 23.31 b.b = 123.39 c.c = 233.11 b.c = -27.03 a.c = 0.00 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) = 0.022 [ 1528] Cell: 11.108 4.828 15.268 90.00 99.17 90.00 Volume: 808.43 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 5526 5463 5563 5468 8276 7370 7376 11046 N (int>3sigma) = 0 4000 3447 4119 3646 5783 5318 5350 8029 Mean intensity = 0.0 281.7 174.0 274.0 236.4 243.6 281.2 284.2 283.0 Mean int/sigma = 0.0 9.5 8.1 9.6 8.9 9.1 9.4 9.6 9.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.010 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 7 839 850 787 N I>3s 0 396 397 5 1.6 376.2 371.4 2.0 0.5 6.9 6.9 0.6 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)/n # 14 centro 1 19410 0.022 1528 0.6 / 6.9 1.78 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh171.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 108 120 90.0 6.39 1018.5 36.36 0.0334 0.0266 2.15 - 1.65 113 113 100.0 8.12 711.2 44.93 0.0360 0.0169 1.65 - 1.45 112 112 100.0 7.81 272.0 34.30 0.0391 0.0207 1.45 - 1.30 119 119 100.0 8.03 234.6 33.95 0.0423 0.0209 1.30 - 1.20 110 110 100.0 8.29 338.8 30.96 0.0389 0.0214 1.20 - 1.10 179 179 100.0 7.10 237.1 25.22 0.0455 0.0271 1.10 - 1.05 107 107 100.0 6.40 207.1 22.67 0.0499 0.0294 1.05 - 1.00 114 114 100.0 5.94 178.5 20.60 0.0500 0.0317 1.00 - 0.95 152 152 100.0 5.39 92.1 15.53 0.0692 0.0419 0.95 - 0.90 203 203 100.0 4.70 107.0 13.60 0.0696 0.0487 0.90 - 0.85 237 237 100.0 3.68 71.5 10.11 0.0829 0.0646 0.85 - 0.80 284 285 99.6 2.84 40.0 6.69 0.1203 0.1037 0.80 - 0.77 229 259 88.4 2.05 46.6 6.38 0.1088 0.1102 ------------------------------------------------------------------------------ 0.90 - 0.77 750 781 96.0 2.83 52.0 7.68 0.0979 0.0885 Inf - 0.77 2067 2110 98.0 5.24 215.6 19.57 0.0431 0.0310 Merged [A], lowest resolution = 6.73 Angstroms, 276 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh171.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H11N1O1 Formula weight = 149.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.226, non-H atomic volume = 18.4 and following cell contents and analysis: C 36.00 72.45 % H 44.00 7.43 % N 4.00 9.39 % O 4.00 10.72 % F(000) = 320.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2008lsh171.ins set up as follows: TITL 2008lsh171 in P2(1)/n CELL 0.71073 11.1083 4.8283 15.2681 90.000 99.170 90.000 ZERR 4.00 0.0006 0.0003 0.0007 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 36 44 4 4 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------