++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0006 started at 17:06:36 on 10-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.399 11.201 20.240 90.00 90.00 90.00 15593 Reflections read from file 2007may0006.hkl; mean (I/sigma) = 5.50 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7793 7809 7820 7789 11711 10407 10385 15593 N (int>3sigma) = 0 4857 4914 4947 4902 7359 6574 6560 9775 Mean intensity = 0.0 9.8 9.8 10.5 10.7 10.0 10.9 11.0 10.8 Mean int/sigma = 0.0 5.5 5.5 5.6 5.6 5.5 5.6 5.6 5.6 Lattice type: P chosen Volume: 1677.36 ------------------------------------------------------------------------------- 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: 7.399 11.201 20.240 90.00 90.00 90.00 Niggli form: a.a = 54.74 b.b = 125.46 c.c = 409.67 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) = 0.062 [ 4808] Cell: 7.399 11.201 20.240 90.00 90.00 90.00 Volume: 1677.36 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 7793 7809 7820 7789 11711 10407 10385 15593 N (int>3sigma) = 0 4857 4914 4947 4902 7359 6574 6560 9775 Mean intensity = 0.0 9.8 9.8 10.5 10.7 10.0 10.9 11.0 10.8 Mean int/sigma = 0.0 5.5 5.5 5.6 5.6 5.5 5.6 5.6 5.6 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.789 [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 719 719 718 8 418 423 415 20 246 248 246 34 N I>3s 456 441 419 0 251 244 235 0 145 139 110 0 11.4 11.2 11.1 0.3 15.8 14.9 15.1 0.2 11.1 10.1 6.9 0.2 5.8 5.6 5.4 0.6 6.2 6.1 5.8 0.6 5.9 5.7 4.4 0.9 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 0.062 4808 0.9 / 4.4 2.92 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0006.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.20 118 126 93.7 6.78 58.8 32.32 0.0375 0.0310 2.20 - 1.70 120 120 100.0 8.65 27.1 33.06 0.0434 0.0255 1.70 - 1.45 130 130 100.0 8.84 19.7 27.68 0.0563 0.0289 1.45 - 1.30 142 142 100.0 8.76 8.3 20.55 0.0804 0.0387 1.30 - 1.20 120 120 100.0 9.02 9.0 20.00 0.0914 0.0411 1.20 - 1.10 183 183 100.0 9.08 11.7 19.43 0.0821 0.0415 1.10 - 1.00 251 251 100.0 8.91 7.7 14.83 0.1144 0.0550 1.00 - 0.95 163 163 100.0 8.19 4.9 10.94 0.1593 0.0706 0.95 - 0.90 204 204 100.0 7.39 3.5 8.39 0.2193 0.0962 0.90 - 0.85 258 258 100.0 5.71 2.2 5.26 0.3025 0.1647 0.85 - 0.80 310 310 100.0 4.24 2.0 3.86 0.3547 0.2290 0.80 - 0.77 237 239 99.2 2.92 1.6 2.38 0.4657 0.4054 ------------------------------------------------------------------------------ 0.90 - 0.77 805 807 99.8 4.32 1.9 3.87 0.3459 0.2471 Inf - 0.77 2236 2246 99.6 6.94 9.9 13.68 0.0815 0.0528 Merged [A], lowest resolution = 6.75 Angstroms, 625 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0006.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H9N1O2 Formula weight = 175.18 Tentative Z (number of formula units/cell) = 7.0 giving rho = 1.214, non-H atomic volume = 18.4 and following cell contents and analysis: C 70.00 68.56 % H 63.00 5.18 % N 7.00 8.00 % O 14.00 18.27 % F(000) = 644.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2007may0006.ins set up as follows: TITL 2007may0006 in P2(1)2(1)2(1) CELL 0.71073 7.3989 11.2007 20.2402 90.000 90.000 90.000 ZERR 7.00 0.0003 0.0004 0.0007 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 70 63 7 14 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------