++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh005 started at 15:42:41 on 17-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 4.614 17.042 9.562 90.00 93.38 90.00 4180 Reflections read from file 2008lsh005.hkl; mean (I/sigma) = 13.90 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2100 2100 0 2100 2100 2777 2767 4180 N (int>3sigma) = 0 1899 1899 0 1913 1899 2527 2536 3820 Mean intensity = 0.0 238.5 238.5 0.0 241.4 238.5 242.4 245.7 246.2 Mean int/sigma = 0.0 13.9 13.9 0.0 13.4 13.9 14.0 14.1 13.9 Lattice type: C chosen Volume: 750.60 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.5000 -0.5000 0.0000 0.0000 0.0000 -1.0000 Unitcell: 4.614 8.828 9.562 89.12 86.62 74.85 Niggli form: a.a = 21.29 b.b = 77.93 c.c = 91.43 b.c = 1.30 a.c = 2.60 a.b = 10.65 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC C-lattice R(sym) = 0.016 [ 761] Cell: 4.614 17.042 9.562 90.00 93.38 90.00 Volume: 750.60 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 2100 2100 0 2100 2100 2777 2767 4180 N (int>3sigma) = 0 1899 1899 0 1913 1899 2527 2536 3820 Mean intensity = 0.0 238.5 238.5 0.0 241.4 238.5 242.4 245.7 246.2 Mean int/sigma = 0.0 13.9 13.9 0.0 13.4 13.9 14.0 14.1 13.9 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.757 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 63 N I>3s 4 2.3 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] C2/c # 15 centro 1 3696 0.016 761 0.9 / 13.9 5.24 [B] Cc # 9 non-cen 1 566 0.016 761 0.9 / 13.9 0.98 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh005.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 49 53 92.5 6.19 984.8 60.95 0.0189 0.0160 2.05 - 1.65 45 45 100.0 7.31 612.0 57.28 0.0209 0.0153 1.65 - 1.40 57 57 100.0 7.19 283.3 49.91 0.0323 0.0189 1.40 - 1.25 61 61 100.0 6.97 172.5 41.66 0.0363 0.0201 1.25 - 1.15 55 55 100.0 6.85 254.3 41.03 0.0358 0.0198 1.15 - 1.05 94 94 100.0 5.51 175.8 32.06 0.0404 0.0249 1.05 - 1.00 51 51 100.0 5.04 130.1 28.60 0.0448 0.0306 1.00 - 0.95 65 66 98.5 4.85 85.1 23.33 0.0546 0.0329 0.95 - 0.90 86 87 98.9 3.77 57.9 17.38 0.0612 0.0474 0.90 - 0.85 103 103 100.0 3.31 57.9 14.17 0.0622 0.0544 0.85 - 0.80 121 122 99.2 2.63 39.5 10.31 0.0755 0.0741 0.80 - 0.77 97 101 96.0 2.24 27.5 7.99 0.0966 0.1051 ------------------------------------------------------------------------------ 0.90 - 0.77 321 326 98.5 2.72 41.8 10.84 0.0716 0.0715 Inf - 0.77 884 895 98.8 4.67 185.0 27.34 0.0304 0.0243 Merged [A], lowest resolution = 6.36 Angstroms, 114 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh005.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H8F1N1O1 Formula weight = 153.15 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.355, non-H atomic volume = 17.1 and following cell contents and analysis: C 32.00 62.73 % H 32.00 5.27 % N 4.00 9.15 % O 4.00 10.45 % F 4.00 12.41 % F(000) = 320.0 Mo-K(alpha) radiation Mu (mm-1) = 0.11 ------------------------------------------------------------------------------- File 2008lsh005.ins set up as follows: TITL 2008lsh005 in Cc CELL 0.71073 4.6142 17.0417 9.5621 90.000 93.378 90.000 ZERR 4.00 0.0002 0.0009 0.0006 0.000 0.003 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O F UNIT 32 32 4 4 4 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------