++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0003 started at 16:49:33 on 08-Jun-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 20.420 9.068 13.714 90.00 132.07 90.00 7121 Reflections read from file 2007may0003.hkl; mean (I/sigma) = 9.07 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3529 3529 0 3547 3529 4784 4720 7121 N (int>3sigma) = 0 2288 2288 0 2321 2288 3248 3309 4909 Mean intensity = 0.0 196.2 196.2 0.0 220.3 196.2 221.8 238.2 238.3 Mean int/sigma = 0.0 8.3 8.3 0.0 8.5 8.3 9.0 9.2 9.2 Lattice type: C chosen Volume: 1885.16 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 -0.5000 -0.5000 0.0000 -0.5000 -0.5000 -1.0000 Unitcell: 9.068 11.171 11.191 75.65 66.10 66.05 Niggli form: a.a = 82.24 b.b = 124.80 c.c = 125.24 b.c = 30.98 a.c = 41.12 a.b = 41.12 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.121 deg. ORTHORHOMBIC I-lattice R(sym) = 0.584 [ 2067] Cell: 9.068 13.714 15.158 89.88 90.00 90.00 Volume: 1885.16 Matrix: 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 -1.0000 0.0000 -1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.023 [ 1048] Cell: 20.420 9.068 13.714 90.00 132.07 90.00 Volume: 1885.16 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.000 deg. MONOCLINIC I-lattice R(sym) = 0.023 [ 1048] Cell: 13.714 9.068 15.158 90.00 90.12 90.00 Volume: 1885.16 Matrix: 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.121 deg. MONOCLINIC C-lattice R(sym) = 0.615 [ 1191] Cell: 17.664 13.714 9.068 90.00 120.89 89.90 Volume: 1885.16 Matrix: 1.0000 1.0000 1.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option E: FOM = 0.121 deg. MONOCLINIC I-lattice R(sym) = 0.615 [ 1191] Cell: 9.068 13.714 15.158 89.88 90.00 90.00 Volume: 1885.16 Matrix: 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option F: FOM = 0.121 deg. MONOCLINIC C-lattice R(sym) = 0.613 [ 1301] Cell: 16.441 15.158 9.068 90.00 123.47 90.10 Volume: 1885.16 Matrix: 0.0000 1.0000 1.0000 -1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option G: FOM = 0.121 deg. MONOCLINIC I-lattice R(sym) = 0.613 [ 1301] Cell: 13.714 15.158 9.068 90.00 90.00 90.12 Volume: 1885.16 Matrix: 0.0000 0.0000 1.0000 -1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3529 3529 0 3547 3529 4784 4720 7121 N (int>3sigma) = 0 2288 2288 0 2321 2288 3248 3309 4909 Mean intensity = 0.0 196.2 196.2 0.0 220.3 196.2 221.8 238.2 238.3 Mean int/sigma = 0.0 8.3 8.3 0.0 8.5 8.3 9.0 9.2 9.2 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.938 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 348 N I>3s 0 2.6 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] C2/c # 15 centro 1 3696 0.023 1048 0.6 / 9.2 1.28 [B] Cc # 9 non-cen 1 566 0.023 1048 0.6 / 9.2 5.41 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0003.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 114 127 89.8 4.21 1155.9 35.77 0.0156 0.0210 2.10 - 1.65 126 127 99.2 4.54 444.3 29.02 0.0257 0.0234 1.65 - 1.40 145 146 99.3 4.53 275.9 26.40 0.0359 0.0267 1.40 - 1.25 148 150 98.7 4.52 171.0 21.56 0.0464 0.0332 1.25 - 1.15 164 164 100.0 4.54 187.7 20.18 0.0455 0.0349 1.15 - 1.05 214 215 99.5 3.77 176.0 17.54 0.0493 0.0418 1.05 - 1.00 142 142 100.0 3.59 114.4 14.60 0.0609 0.0501 1.00 - 0.95 169 169 100.0 3.15 103.0 12.87 0.0620 0.0598 0.95 - 0.90 214 218 98.2 2.68 72.4 9.17 0.0753 0.0818 0.90 - 0.85 252 258 97.7 2.22 57.6 6.60 0.0869 0.1075 0.85 - 0.80 320 331 96.7 1.69 40.8 4.67 0.1064 0.1614 0.80 - 0.77 249 268 92.9 1.33 30.1 3.31 0.1620 0.2332 ------------------------------------------------------------------------------ 0.90 - 0.77 821 857 95.8 1.74 42.7 4.85 0.1014 0.1544 Inf - 0.77 2257 2315 97.5 3.08 179.8 14.18 0.0352 0.0423 Merged [A], lowest resolution = 6.86 Angstroms, 118 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0003.hkl ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11 H10 N O2 Formula weight = 188.20 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.326, non-H atomic volume = 16.8 and following cell contents and analysis: C 88.00 70.20 % H 80.00 5.36 % N 8.00 7.44 % O 16.00 17.00 % F(000) = 792.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2007may0003.ins set up as follows: TITL 2007may0003 in C2/c CELL 0.71073 20.4199 9.0684 13.7141 90.000 132.070 90.000 ZERR 8.00 0.0005 0.0004 0.0003 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O UNIT 88 80 8 16 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------