++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh008 started at 18:40:07 on 18-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.419 9.490 11.678 90.00 106.52 90.00 9341 Reflections read from file 2008lsh008.hkl; mean (I/sigma) = 7.01 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4675 4687 4652 4672 7007 6229 6222 9341 N (int>3sigma) = 0 3000 3148 2874 3046 4511 4108 4089 6123 Mean intensity = 0.0 27.9 28.7 24.4 26.5 27.0 28.4 27.1 27.0 Mean int/sigma = 0.0 7.1 7.4 6.7 7.1 7.0 7.2 7.1 7.1 Lattice type: P chosen Volume: 788.25 ------------------------------------------------------------------------------- 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: 7.419 9.490 11.678 90.00 106.52 90.00 Niggli form: a.a = 55.04 b.b = 90.06 c.c = 136.37 b.c = 0.00 a.c = -24.63 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) = 0.030 [ 1493] Cell: 7.419 9.490 11.678 90.00 106.52 90.00 Volume: 788.25 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 4675 4687 4652 4672 7007 6229 6222 9341 N (int>3sigma) = 0 3000 3148 2874 3046 4511 4108 4089 6123 Mean intensity = 0.0 27.9 28.7 24.4 26.5 27.0 28.4 27.1 27.0 Mean int/sigma = 0.0 7.1 7.4 6.7 7.1 7.0 7.2 7.1 7.1 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.970 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 20 307 302 309 N I>3s 0 1 123 124 0.4 0.5 39.7 38.8 0.6 0.6 5.5 5.4 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 0.030 1493 0.6 / 5.4 2.08 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh008.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 101 108 93.5 5.39 103.8 33.00 0.0280 0.0283 2.10 - 1.65 105 105 100.0 6.43 64.1 34.68 0.0332 0.0214 1.65 - 1.40 125 125 100.0 6.42 28.0 26.36 0.0442 0.0273 1.40 - 1.25 127 127 100.0 6.46 23.0 21.47 0.0552 0.0317 1.25 - 1.15 136 136 100.0 6.43 32.5 21.42 0.0478 0.0328 1.15 - 1.05 172 172 100.0 6.37 28.6 18.23 0.0555 0.0383 1.05 - 1.00 121 121 100.0 6.30 14.6 13.56 0.0847 0.0492 1.00 - 0.95 146 146 100.0 5.26 11.7 10.52 0.0967 0.0648 0.95 - 0.90 180 180 100.0 4.70 13.9 10.36 0.1078 0.0672 0.90 - 0.85 220 220 100.0 3.76 7.2 6.16 0.1605 0.1161 0.85 - 0.80 274 274 100.0 2.76 5.7 4.17 0.1855 0.1795 0.80 - 0.77 219 221 99.1 2.41 5.5 3.82 0.1837 0.2172 ------------------------------------------------------------------------------ 0.90 - 0.77 713 715 99.7 2.96 6.1 4.68 0.1737 0.1669 Inf - 0.77 1926 1935 99.5 4.83 22.5 14.24 0.0544 0.0474 Merged [A], lowest resolution = 6.97 Angstroms, 301 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh008.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H11N1O1 Formula weight = 149.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.257, non-H atomic volume = 17.9 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 p21c.ins set up as follows: TITL p21c in P2(1)/c CELL 0.71073 11.6779 9.4902 7.4186 90.000 106.515 90.000 ZERR 4.00 0.0009 0.0007 0.0006 0.000 0.005 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 36 44 4 4 TEMP 0.06 TREF HKLF 4 END 9341 Reflections written to new reflection file p21c.hkl -------------------------------------------------------------------------------