++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw0010 started at 10:42:17 on 23-Apr-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.146 5.973 9.582 90.00 100.94 90.00 6441 Reflections read from file 2007jmw0010.hkl; mean (I/sigma) = 14.70 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3227 3220 3211 3230 4829 4304 4309 6441 N (int>3sigma) = 0 2979 2942 2963 2939 4442 3958 3982 5930 Mean intensity = 0.0 602.5 576.4 593.3 583.3 590.7 552.5 598.0 587.4 Mean int/sigma = 0.0 14.9 14.6 14.8 14.6 14.8 14.7 14.8 14.7 Lattice type: P chosen Volume: 457.73 ------------------------------------------------------------------------------- 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: 5.973 8.146 9.582 100.94 90.00 90.00 Niggli form: a.a = 35.68 b.b = 66.36 c.c = 91.81 b.c = -14.81 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) = 0.016 [ 896] Cell: 8.146 5.973 9.582 90.00 100.94 90.00 Volume: 457.73 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 3227 3220 3211 3230 4829 4304 4309 6441 N (int>3sigma) = 0 2979 2942 2963 2939 4442 3958 3982 5930 Mean intensity = 0.0 602.5 576.4 593.3 583.3 590.7 552.5 598.0 587.4 Mean int/sigma = 0.0 14.9 14.6 14.8 14.6 14.8 14.7 14.8 14.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.836 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 11 383 395 382 N I>3s 0 328 344 310 2.0 791.1 873.3 751.3 0.4 14.9 16.0 14.1 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) # 4 chiral 1 3543 0.016 896 0.4 / 14.1 1.74 [B] P2(1)/m # 11 centro 1 402 0.016 896 0.4 / 14.1 2.71 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007jmw0010.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 60 66 90.9 6.76 2001.4 67.13 0.0189 0.0142 2.10 - 1.65 62 62 100.0 8.42 1293.9 67.29 0.0197 0.0135 1.65 - 1.45 59 59 100.0 8.20 736.9 58.89 0.0230 0.0139 1.45 - 1.30 73 73 100.0 8.48 473.7 52.26 0.0321 0.0161 1.30 - 1.20 59 59 100.0 8.20 553.7 41.53 0.0277 0.0173 1.20 - 1.10 95 95 100.0 7.21 605.2 39.47 0.0303 0.0188 1.10 - 1.00 130 130 100.0 6.56 361.7 34.06 0.0398 0.0247 1.00 - 0.95 84 84 100.0 5.83 287.9 26.88 0.0489 0.0302 0.95 - 0.90 109 109 100.0 5.10 183.8 21.46 0.0541 0.0359 0.90 - 0.85 125 125 100.0 3.93 160.3 16.32 0.0625 0.0472 0.85 - 0.80 167 167 100.0 3.04 106.3 12.14 0.0697 0.0696 0.80 - 0.77 133 135 98.5 2.24 100.7 9.09 0.0722 0.0906 ------------------------------------------------------------------------------ 0.90 - 0.77 425 427 99.5 3.05 120.5 12.42 0.0666 0.0663 Inf - 0.77 1156 1164 99.3 5.53 442.0 31.13 0.0285 0.0227 Merged [A], lowest resolution = 6.76 Angstroms, 215 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007jmw0010.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H12 N2 O2 Formula weight = 192.22 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.395, non-H atomic volume = 16.3 and following cell contents and analysis: C 20.00 62.48 % H 24.00 6.29 % N 4.00 14.58 % O 4.00 16.65 % F(000) = 204.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File 2007jmw0010.ins set up as follows: TITL 2007jmw0010 in P2(1) CELL 0.71073 8.1461 5.9730 9.5815 90.000 100.940 90.000 ZERR 2.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O UNIT 20 24 4 4 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------