++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh041 started at 18:13:24 on 06-Mar-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.053 12.725 9.665 90.00 111.31 90.00 8093 Reflections read from file 2008lsh041.hkl; mean (I/sigma) = 10.29 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4055 4052 4037 4038 6072 5373 5385 8093 N (int>3sigma) = 0 3068 2971 3107 3013 4573 4108 4082 6181 Mean intensity = 0.0 39.4 31.8 40.1 35.9 37.1 39.5 39.6 39.5 Mean int/sigma = 0.0 10.2 9.7 10.3 10.0 10.0 10.4 10.3 10.3 Lattice type: P chosen Volume: 808.06 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 7.053 9.665 12.725 90.00 90.00 111.31 Niggli form: a.a = 49.74 b.b = 93.41 c.c = 161.93 b.c = 0.00 a.c = 0.00 a.b = -24.78 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.084 deg. ORTHORHOMBIC C-lattice R(sym) = 0.517 [ 2372] Cell: 7.053 18.007 12.725 90.00 90.00 89.92 Volume: 1616.11 Matrix:-1.0000 0.0000 0.0000 -1.0000 0.0000 -2.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.023 [ 1584] Cell: 7.053 12.725 9.665 90.00 111.31 90.00 Volume: 808.06 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.084 deg. MONOCLINIC C-lattice R(sym) = 0.588 [ 1454] Cell: 18.007 7.053 12.725 90.00 90.00 90.08 Volume: 1616.11 Matrix:-1.0000 0.0000 -2.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.084 deg. MONOCLINIC C-lattice R(sym) = 0.540 [ 1541] Cell: 7.053 18.007 12.725 90.00 90.00 89.92 Volume: 1616.11 Matrix:-1.0000 0.0000 0.0000 -1.0000 0.0000 -2.0000 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 4055 4052 4037 4038 6072 5373 5385 8093 N (int>3sigma) = 0 3068 2971 3107 3013 4573 4108 4082 6181 Mean intensity = 0.0 39.4 31.8 40.1 35.9 37.1 39.5 39.6 39.5 Mean int/sigma = 0.0 10.2 9.7 10.3 10.0 10.0 10.4 10.3 10.3 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.950 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 22 175 174 177 N I>3s 0 100 76 26 0.4 45.1 44.2 1.5 0.7 7.9 7.1 1.4 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)/n # 14 centro 1 19410 0.023 1584 1.4 / 7.1 1.79 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh041.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 98 106 92.5 4.67 142.4 44.54 0.0209 0.0209 2.10 - 1.65 104 104 100.0 5.54 99.4 44.13 0.0244 0.0183 1.65 - 1.40 123 123 100.0 5.59 44.5 35.60 0.0319 0.0204 1.40 - 1.25 139 139 100.0 5.35 31.8 29.19 0.0387 0.0248 1.25 - 1.15 124 125 99.2 5.42 45.3 28.38 0.0357 0.0252 1.15 - 1.05 180 180 100.0 5.44 39.7 24.30 0.0385 0.0289 1.05 - 1.00 117 117 100.0 5.46 20.3 19.29 0.0593 0.0366 1.00 - 0.95 156 156 100.0 4.76 23.4 15.94 0.0563 0.0405 0.95 - 0.90 179 179 100.0 4.30 14.4 13.27 0.0779 0.0538 0.90 - 0.85 217 225 96.4 3.33 11.3 9.43 0.0907 0.0747 0.85 - 0.80 250 279 89.6 2.39 12.0 7.68 0.1017 0.0980 0.80 - 0.77 183 225 81.3 1.64 7.7 4.60 0.1328 0.1622 ------------------------------------------------------------------------------ 0.90 - 0.77 650 729 89.2 2.45 10.5 7.40 0.1002 0.1029 Inf - 0.77 1870 1958 95.5 4.13 33.4 19.90 0.0379 0.0341 Merged [A], lowest resolution = 6.57 Angstroms, 251 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh041.hkl ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9 H8 N2 O1 Formula weight = 160.17 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.317, non-H atomic volume = 16.8 and following cell contents and analysis: C 36.00 67.48 % H 32.00 5.03 % N 8.00 17.49 % O 4.00 9.99 % F(000) = 336.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2008lsh041.ins set up as follows: TITL 2008lsh041 in P2(1)/n CELL 0.71073 7.0527 12.7252 9.6648 90.000 111.315 90.000 ZERR 4.00 0.0003 0.0006 0.0004 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 36 32 8 4 TEMP file. TREF HKLF 4 END -------------------------------------------------------------------------------