++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0001 started at 16:50:57 on 08-Jun-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.538 7.644 18.418 90.00 90.00 90.00 9588 Reflections read from file 2007may0001.hkl; mean (I/sigma) = 3.77 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4768 4797 4779 4802 7172 6406 6400 9588 N (int>3sigma) = 0 2077 2095 2188 2065 3180 2824 2854 4284 Mean intensity = 0.0 12.7 13.8 11.3 9.9 12.6 12.7 12.9 12.9 Mean int/sigma = 0.0 3.8 3.9 3.8 3.6 3.8 3.8 3.9 3.9 Lattice type: P chosen Volume: 920.51 ------------------------------------------------------------------------------- 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: 6.538 7.644 18.418 90.00 90.00 90.00 Niggli form: a.a = 42.75 b.b = 58.43 c.c = 339.22 b.c = 0.00 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. ORTHORHOMBIC P-lattice R(sym) = 0.099 [ 2645] Cell: 6.538 7.644 18.418 90.00 90.00 90.00 Volume: 920.51 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 4768 4797 4779 4802 7172 6406 6400 9588 N (int>3sigma) = 0 2077 2095 2188 2065 3180 2824 2854 4284 Mean intensity = 0.0 12.7 13.8 11.3 9.9 12.6 12.7 12.9 12.9 Mean int/sigma = 0.0 3.8 3.9 3.8 3.6 3.8 3.8 3.9 3.9 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.746 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: b-- c-- n-- 21-- -c- -a- -n- -21- --a --b --n --21 N 411 413 416 14 455 450 449 8 158 158 154 32 N I>3s 176 160 146 0 194 227 185 0 58 61 55 0 15.9 20.8 19.9 0.7 15.4 17.2 7.4 0.4 17.4 15.9 6.5 0.7 4.6 4.3 4.1 0.8 3.9 4.5 3.2 0.5 4.1 4.0 3.2 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)2(1)2(1) # 19 chiral 1 5917 0.099 2645 0.8 / 3.2 3.57 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0001.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.25 64 68 94.1 7.12 86.2 29.53 0.0438 0.0253 2.25 - 1.75 68 68 100.0 9.07 28.7 25.91 0.0637 0.0320 1.75 - 1.50 65 65 100.0 9.52 25.7 21.10 0.0696 0.0356 1.50 - 1.35 68 68 100.0 9.96 9.6 16.33 0.1254 0.0512 1.35 - 1.20 106 106 100.0 9.92 10.6 13.95 0.1418 0.0565 1.20 - 1.10 88 88 100.0 10.50 12.0 15.04 0.1415 0.0557 1.10 - 1.05 72 72 100.0 9.94 9.0 11.20 0.1916 0.0722 1.05 - 1.00 74 74 100.0 9.66 5.4 7.60 0.2972 0.1120 1.00 - 0.95 94 94 100.0 9.06 4.7 6.69 0.3665 0.1332 0.95 - 0.90 123 123 100.0 7.07 3.0 4.03 0.5110 0.2382 0.90 - 0.85 132 132 100.0 5.98 3.2 3.24 0.6021 0.3067 0.85 - 0.80 180 181 99.4 4.24 1.7 1.40 1.1494 0.7977 0.80 - 0.77 131 135 97.0 3.75 1.5 1.07 1.1760 1.1321 ------------------------------------------------------------------------------ 0.90 - 0.77 443 448 98.9 4.60 2.1 1.85 0.8522 0.6431 Inf - 0.77 1265 1274 99.3 7.53 11.7 9.68 0.1339 0.0847 Merged [A], lowest resolution = 6.54 Angstroms, 406 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0001.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H12N2O Formula weight = 188.23 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.358, non-H atomic volume = 16.4 and following cell contents and analysis: C 44.00 70.19 % H 48.00 6.43 % N 8.00 14.89 % O 4.00 8.50 % F(000) = 400.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2007may0001.ins set up as follows: TITL 2007may0001 in P2(1)2(1)2(1) CELL 0.71073 6.5384 7.6439 18.4179 90.000 90.000 90.000 ZERR 4.00 0.0009 0.0010 0.0028 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O UNIT 44 48 8 4 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------