++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh009 started at 18:48:58 on 18-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.021 6.841 12.222 89.47 80.48 79.23 6987 Reflections read from file 2008lsh009.hkl; mean (I/sigma) = 6.62 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3456 3475 3523 3480 5227 4649 4626 6987 N (int>3sigma) = 0 2236 2246 2258 2275 3370 2980 2976 4510 Mean intensity = 0.0 113.2 108.4 110.3 84.4 110.6 105.3 113.9 109.1 Mean int/sigma = 0.0 6.7 6.7 6.7 6.6 6.7 6.6 6.7 6.7 Lattice type: P chosen Volume: 406.67 ------------------------------------------------------------------------------- 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: 5.021 6.841 12.222 89.47 80.48 79.23 Niggli form: a.a = 25.21 b.b = 46.80 c.c = 149.37 b.c = 0.78 a.c = 10.15 a.b = 6.42 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 5.021 6.841 12.222 89.47 80.48 79.23 Volume: 406.67 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 3456 3475 3523 3480 5227 4649 4626 6987 N (int>3sigma) = 0 2236 2246 2258 2275 3370 2980 2976 4510 Mean intensity = 0.0 113.2 108.4 110.3 84.4 110.6 105.3 113.9 109.1 Mean int/sigma = 0.0 6.7 6.7 6.7 6.6 6.7 6.6 6.7 6.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 1.041 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 6.7 2.04 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.7 10.95 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh009.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 94 95 98.9 6.24 570.0 33.12 0.0343 0.0303 2.10 - 1.65 95 95 100.0 6.12 219.9 27.39 0.0439 0.0275 1.65 - 1.45 94 94 100.0 5.76 113.7 20.85 0.0541 0.0341 1.45 - 1.30 103 103 100.0 5.80 76.1 18.60 0.0760 0.0385 1.30 - 1.20 105 105 100.0 5.55 64.8 16.43 0.0791 0.0423 1.20 - 1.10 145 145 100.0 4.59 102.2 15.30 0.0585 0.0399 1.10 - 1.05 100 101 99.0 4.19 75.3 13.26 0.0724 0.0494 1.05 - 1.00 101 101 100.0 3.79 35.6 9.66 0.1108 0.0775 1.00 - 0.95 155 155 100.0 3.54 44.3 9.61 0.0942 0.0700 0.95 - 0.90 186 187 99.5 2.96 27.2 6.57 0.1221 0.1080 0.90 - 0.85 186 187 99.5 2.38 22.6 5.03 0.1596 0.1633 0.85 - 0.80 293 299 98.0 2.29 18.4 4.19 0.1804 0.1993 0.80 - 0.76 198 257 77.0 1.51 14.9 3.15 0.2352 0.2697 ------------------------------------------------------------------------------ 0.90 - 0.76 677 743 91.1 2.04 18.5 4.12 0.1831 0.2038 Inf - 0.76 1855 1924 96.4 3.63 81.0 11.50 0.0579 0.0531 Merged [A], lowest resolution = 6.72 Angstroms, 116 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh009.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H9N1O3 Formula weight = 179.17 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.463, non-H atomic volume = 15.6 and following cell contents and analysis: C 18.00 60.33 % H 18.00 5.06 % N 2.00 7.82 % O 6.00 26.79 % F(000) = 188.0 Mo-K(alpha) radiation Mu (mm-1) = 0.11 ------------------------------------------------------------------------------- File 2008lsh009.ins set up as follows: TITL 2008lsh009 in P-1 CELL 0.71073 5.0214 6.8411 12.2219 89.465 80.477 79.234 ZERR 2.00 0.0003 0.0005 0.0010 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 18 18 2 6 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------