++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007NCS0623 started at 13:20:28 on 09-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.961 6.686 13.445 90.00 106.26 90.00 9511 Reflections read from file 2007NCS0623.hkl; mean (I/sigma) = 7.38 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4687 4768 4717 4780 7086 6346 6340 9511 N (int>3sigma) = 0 2825 3236 3187 3208 4624 4283 4287 6402 Mean intensity = 0.0 11.3 16.8 13.9 15.2 14.0 14.9 15.1 15.1 Mean int/sigma = 0.0 6.5 7.6 7.5 7.5 7.2 7.5 7.5 7.5 Lattice type: P chosen Volume: 1032.15 ------------------------------------------------------------------------------- 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: 6.686 11.961 13.445 106.26 90.00 90.00 Niggli form: a.a = 44.70 b.b = 143.07 c.c = 180.77 b.c = -45.04 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) = 0.031 [ 1848] Cell: 11.961 6.686 13.445 90.00 106.26 90.00 Volume: 1032.15 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 4687 4768 4717 4780 7086 6346 6340 9511 N (int>3sigma) = 0 2825 3236 3187 3208 4624 4283 4287 6402 Mean intensity = 0.0 11.3 16.8 13.9 15.2 14.0 14.9 15.1 15.1 Mean int/sigma = 0.0 6.5 7.6 7.5 7.5 7.2 7.5 7.5 7.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.972 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 13 525 512 541 N I>3s 1 234 1 233 0.2 17.7 0.2 17.1 1.2 6.0 0.7 5.7 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 0.031 1848 1.2 / 5.7 1.98 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007NCS0623.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 132 137 96.4 6.09 65.7 29.46 0.0273 0.0229 2.15 - 1.65 147 147 100.0 6.66 25.9 28.43 0.0376 0.0243 1.65 - 1.45 134 134 100.0 6.02 16.3 25.18 0.0500 0.0276 1.45 - 1.30 148 148 100.0 4.79 8.0 17.68 0.0611 0.0388 1.30 - 1.20 144 144 100.0 4.56 9.1 17.13 0.0578 0.0377 1.20 - 1.10 199 199 100.0 4.34 13.1 17.42 0.0531 0.0392 1.10 - 1.05 137 137 100.0 3.85 6.5 11.87 0.0620 0.0511 1.05 - 1.00 155 155 100.0 3.31 6.6 11.52 0.0757 0.0567 1.00 - 0.95 197 197 100.0 3.09 5.1 9.84 0.0797 0.0663 0.95 - 0.90 236 240 98.3 2.84 3.3 8.26 0.0989 0.0897 0.90 - 0.85 285 288 99.0 2.56 2.7 6.13 0.1106 0.1152 0.85 - 0.80 370 377 98.1 2.47 2.2 4.97 0.1366 0.1422 0.80 - 0.77 280 294 95.2 2.25 1.9 4.27 0.1549 0.1723 ------------------------------------------------------------------------------ 0.90 - 0.77 935 959 97.5 2.43 2.2 5.11 0.1308 0.1398 Inf - 0.77 2564 2597 98.7 3.66 10.0 12.51 0.0453 0.0424 Merged [A], lowest resolution = 6.69 Angstroms, 172 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007NCS0623.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H15N2O1 Formula weight = 191.25 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.231, non-H atomic volume = 18.4 and following cell contents and analysis: C 44.00 69.08 % H 60.00 7.91 % N 8.00 14.65 % O 4.00 8.37 % F(000) = 412.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007NCS0623.ins set up as follows: TITL 2007NCS0623 in P2(1)/c CELL 0.71073 11.9613 6.6856 13.4450 90.000 106.263 90.000 ZERR 4.00 0.0005 0.0002 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 44 60 8 4 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------