++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007src1055 started at 08:59:22 on 09-Aug-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.373 13.496 15.809 95.39 98.50 101.20 18538 Reflections read from file 2007src1055.hkl; mean (I/sigma) = 6.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9263 9286 9253 9280 13901 12374 12362 18538 N (int>3sigma) = 0 6099 6257 6204 6219 9280 8274 8340 12414 Mean intensity = 0.0 121.4 138.0 129.8 123.8 129.7 136.1 134.7 133.6 Mean int/sigma = 0.0 6.6 6.8 6.7 6.7 6.7 6.8 6.8 6.7 Lattice type: P chosen Volume: 1103.32 ------------------------------------------------------------------------------- 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: 5.373 13.496 15.809 95.39 98.50 101.20 Niggli form: a.a = 28.87 b.b = 182.15 c.c = 249.92 b.c = -20.04 a.c = -12.55 a.b = -14.09 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 5.373 13.496 15.809 95.39 98.50 101.20 Volume: 1103.32 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 9263 9286 9253 9280 13901 12374 12362 18538 N (int>3sigma) = 0 6099 6257 6204 6219 9280 8274 8340 12414 Mean intensity = 0.0 121.4 138.0 129.8 123.8 129.7 136.1 134.7 133.6 Mean int/sigma = 0.0 6.6 6.8 6.7 6.7 6.7 6.8 6.8 6.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.927 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 6.7 1.67 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.7 5.27 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1055.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 269 275 97.8 6.23 588.7 32.47 0.0375 0.0244 2.05 - 1.60 292 292 100.0 6.07 209.7 25.67 0.0468 0.0282 1.60 - 1.40 277 277 100.0 5.90 122.1 20.18 0.0620 0.0331 1.40 - 1.25 340 340 100.0 5.55 76.3 16.70 0.0796 0.0423 1.25 - 1.15 337 337 100.0 4.72 113.2 17.40 0.0675 0.0420 1.15 - 1.05 457 459 99.6 4.08 83.2 13.63 0.0774 0.0533 1.05 - 1.00 346 348 99.4 3.56 58.5 10.57 0.0905 0.0688 1.00 - 0.95 370 370 100.0 3.57 42.2 9.23 0.1085 0.0831 0.95 - 0.90 448 450 99.6 2.80 32.7 6.58 0.1246 0.1159 0.90 - 0.85 619 623 99.4 2.44 29.4 5.41 0.1391 0.1397 0.85 - 0.80 736 747 98.5 2.15 20.9 3.74 0.1862 0.2056 0.80 - 0.77 537 581 92.4 1.92 20.6 3.37 0.2087 0.2310 ------------------------------------------------------------------------------ 0.90 - 0.77 1892 1951 97.0 2.18 23.6 4.18 0.1688 0.1850 Inf - 0.77 5028 5099 98.6 3.64 89.6 11.44 0.0589 0.0534 Merged [A], lowest resolution = 6.57 Angstroms, 286 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1055.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C14H15N1O1 Formula weight = 213.27 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.284, non-H atomic volume = 17.2 and following cell contents and analysis: C 56.00 78.84 % H 60.00 7.09 % N 4.00 6.57 % O 4.00 7.50 % F(000) = 456.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007src1055.ins set up as follows: TITL 2007src1055 in P-1 CELL 0.71073 5.3732 13.4962 15.8088 95.388 98.498 101.201 ZERR 4.00 0.0001 0.0004 0.0005 0.001 0.002 0.002 LATT 1 SFAC C H N O UNIT 56 60 4 4 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------