+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2008lsh117 started at 17:13:49 on 07-Nov-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 3.811 11.336 18.326 90.00 90.06 90.00 9035 Reflections read from file 2008lsh117.hkl; mean (I/sigma) = 5.86 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4549 4508 4517 4548 6787 6016 6017 9035 N (int>3sigma) = 0 3099 3157 3164 3148 4710 4202 4226 6315 Mean intensity = 0.0 21.4 20.5 22.3 21.6 21.4 20.8 21.6 21.2 Mean int/sigma = 0.0 5.7 5.9 5.9 5.8 5.8 5.9 5.9 5.9 Lattice type: P chosen Volume: 791.81 ------------------------------------------------------------------------------- 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: 3.811 11.336 18.326 90.00 90.06 90.00 Niggli form: a.a = 14.53 b.b = 128.50 c.c = 335.86 b.c = 0.00 a.c = -0.07 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.059 deg. ORTHORHOMBIC P-lattice R(sym) = 0.082 [ 2273] Cell: 3.811 11.336 18.326 90.00 90.06 90.00 Volume: 791.81 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.049 [ 1497] Cell: 3.811 11.336 18.326 90.00 90.06 90.00 Volume: 791.81 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.059 deg. MONOCLINIC P-lattice R(sym) = 0.072 [ 1532] Cell: 3.811 18.326 11.336 90.00 90.00 89.94 Volume: 791.81 Matrix: 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.059 deg. MONOCLINIC P-lattice R(sym) = 0.083 [ 1356] Cell: 11.336 3.811 18.326 89.94 90.00 90.00 Volume: 791.81 Matrix: 0.0000 1.0000 0.0000 -1.0000 0.0000 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 4549 4508 4517 4548 6787 6016 6017 9035 N (int>3sigma) = 0 3099 3157 3164 3148 4710 4202 4226 6315 Mean intensity = 0.0 21.4 20.5 22.3 21.6 21.4 20.8 21.6 21.2 Mean int/sigma = 0.0 5.7 5.9 5.9 5.8 5.8 5.9 5.9 5.9 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.726 [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 676 678 692 5 298 286 296 10 114 117 107 41 N I>3s 454 414 388 0 174 179 153 0 75 67 70 0 27.9 28.4 28.1 0.8 43.0 47.0 32.8 0.4 21.0 24.8 19.1 0.3 6.3 5.5 5.2 1.2 5.6 5.5 5.0 0.5 5.3 5.2 5.5 0.5 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 0.082 2273 1.2 / 5.0 2.13 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh117.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.25 58 67 86.6 5.00 122.7 20.23 0.1022 0.0413 2.25 - 1.75 58 58 100.0 8.31 67.8 28.21 0.0714 0.0335 1.75 - 1.52 61 61 100.0 9.51 34.0 26.41 0.0785 0.0315 1.52 - 1.35 58 58 100.0 10.09 17.1 22.68 0.0825 0.0360 1.35 - 1.25 58 58 100.0 10.21 19.8 21.72 0.0869 0.0371 1.25 - 1.17 65 65 100.0 10.35 23.3 22.71 0.0783 0.0368 1.17 - 1.11 60 60 100.0 10.83 23.5 24.30 0.0854 0.0369 1.11 - 1.05 64 64 100.0 11.83 16.5 21.90 0.0899 0.0428 1.05 - 1.00 71 71 100.0 10.68 11.5 18.70 0.1243 0.0449 1.00 - 0.96 57 57 100.0 9.30 11.2 14.19 0.1303 0.0536 0.96 - 0.93 68 68 100.0 8.10 6.8 10.65 0.2528 0.0886 0.93 - 0.90 74 74 100.0 7.61 4.7 8.63 0.2330 0.0962 0.90 - 0.87 73 73 100.0 6.84 6.4 10.73 0.1865 0.0867 0.87 - 0.85 61 61 100.0 5.97 6.5 9.05 0.1905 0.0974 0.85 - 0.82 84 84 100.0 5.17 3.6 5.79 0.2675 0.1677 0.82 - 0.80 72 72 100.0 4.68 4.0 5.05 0.2889 0.1810 0.80 - 0.77 69 69 100.0 5.00 3.6 5.13 0.2844 0.1835 ------------------------------------------------------------------------------ 0.87 - 0.77 311 311 100.0 5.30 4.6 6.54 0.2340 0.1421 Inf - 0.77 1111 1120 99.2 8.07 20.9 15.63 0.1017 0.0472 Merged [A], lowest resolution = 6.11 Angstroms, 461 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh117.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H8N2O1 Formula weight = 160.17 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.344, non-H atomic volume = 16.5 and following cell contents and analysis: C 36.00 67.49 % 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 2008lsh117.ins set up as follows: TITL 2008lsh117 in P2(1)2(1)2(1) CELL 0.71073 3.8114 11.3360 18.3264 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0014 0.0017 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 36 32 8 4 TEMP 0.08 TREF HKLF 4 END -------------------------------------------------------------------------------