++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009lsh070 started at 20:38:32 on 23-Jul-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.516 9.803 10.903 90.00 95.69 90.00 17135 Reflections read from file 2009lsh070.hkl; mean (I/sigma) = 9.67 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 8546 8560 8540 8594 12823 11437 11433 17135 N (int>3sigma) = 0 5768 6087 6059 5969 8957 8032 8038 12087 Mean intensity = 0.0 25.2 28.6 27.0 28.3 26.9 28.5 28.4 27.9 Mean int/sigma = 0.0 9.2 9.8 9.7 9.7 9.6 9.7 9.6 9.7 Lattice type: P chosen Volume: 1118.54 ------------------------------------------------------------------------------- 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: 9.803 10.516 10.903 95.69 90.00 90.00 Niggli form: a.a = 96.10 b.b = 110.59 c.c = 118.88 b.c = -11.37 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) = 0.020 [ 2229] Cell: 10.516 9.803 10.903 90.00 95.69 90.00 Volume: 1118.54 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 8546 8560 8540 8594 12823 11437 11433 17135 N (int>3sigma) = 0 5768 6087 6059 5969 8957 8032 8038 12087 Mean intensity = 0.0 25.2 28.6 27.0 28.3 26.9 28.5 28.4 27.9 Mean int/sigma = 0.0 9.2 9.8 9.7 9.7 9.6 9.7 9.6 9.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.007 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 15 530 526 534 N I>3s 0 227 0 227 0.2 28.0 0.2 27.8 0.4 7.1 0.6 7.1 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 1 19410 0.020 2229 0.6 / 7.1 1.69 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009lsh070.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 145 154 94.2 7.31 88.5 51.61 0.0239 0.0151 2.05 - 1.65 144 144 100.0 8.38 67.8 54.13 0.0272 0.0124 1.65 - 1.40 180 180 100.0 8.28 33.7 40.49 0.0351 0.0154 1.40 - 1.25 182 182 100.0 8.32 26.1 32.13 0.0416 0.0194 1.25 - 1.15 188 188 100.0 8.32 37.3 34.82 0.0397 0.0203 1.15 - 1.05 247 247 100.0 8.24 23.8 27.45 0.0461 0.0247 1.05 - 1.00 178 178 100.0 8.10 17.4 21.21 0.0612 0.0318 1.00 - 0.95 199 199 100.0 6.89 14.2 17.22 0.0624 0.0356 0.95 - 0.90 243 243 100.0 6.05 13.2 15.00 0.0695 0.0426 0.90 - 0.85 320 321 99.7 4.83 7.0 9.92 0.1068 0.0679 0.85 - 0.80 389 393 99.0 3.60 7.0 7.70 0.1044 0.0889 0.80 - 0.77 293 308 95.1 3.09 5.2 5.85 0.1294 0.1227 ------------------------------------------------------------------------------ 0.90 - 0.77 1002 1022 98.0 3.83 6.5 7.87 0.1103 0.0896 Inf - 0.77 2708 2737 98.9 6.26 22.9 22.33 0.0410 0.0275 Merged [A], lowest resolution = 6.17 Angstroms, 582 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009lsh070.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H17N1O2 Formula weight = 207.27 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.231, non-H atomic volume = 18.6 and following cell contents and analysis: C 48.00 69.53 % H 68.00 8.27 % N 4.00 6.76 % O 8.00 15.44 % F(000) = 448.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2009lsh070.ins set up as follows: TITL 2009lsh070 in P2(1)/c CELL 0.71073 10.5164 9.8032 10.9034 90.000 95.691 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 48 68 4 8 TEMP 0.28 TREF HKLF 4 END -------------------------------------------------------------------------------