++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh175 started at 14:01:49 on 23-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 4.488 22.168 9.528 90.00 90.05 90.00 3001 Reflections read from file 2008lsh175.hkl; mean (I/sigma) = 8.00 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 1509 1509 0 1498 1509 2010 1994 3001 N (int>3sigma) = 0 1146 1146 0 1141 1146 1563 1546 2318 Mean intensity = 0.0 35.0 35.0 0.0 41.5 35.0 38.3 37.9 38.5 Mean int/sigma = 0.0 7.9 7.9 0.0 7.9 7.9 8.1 8.1 8.0 Lattice type: C chosen Volume: 948.08 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.5000 0.5000 0.0000 Unitcell: 4.488 9.528 11.309 89.99 78.55 89.95 Niggli form: a.a = 20.15 b.b = 90.79 c.c = 127.90 b.c = 0.02 a.c = 10.07 a.b = 0.04 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.048 deg. ORTHORHOMBIC C-lattice R(sym) = 0.055 [ 1147] Cell: 4.488 22.168 9.528 90.00 90.05 90.00 Volume: 948.08 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 1509 1509 0 1498 1509 2010 1994 3001 N (int>3sigma) = 0 1146 1146 0 1141 1146 1563 1546 2318 Mean intensity = 0.0 35.0 35.0 0.0 41.5 35.0 38.3 37.9 38.5 Mean int/sigma = 0.0 7.9 7.9 0.0 7.9 7.9 8.1 8.1 8.0 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.756 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 41 N I>3s 2 0.6 0.8 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 0.039 707 0.8 / 8.0 5.88 [B] Cc # 9 non-cen 1 566 0.039 707 0.8 / 8.0 1.56 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh175.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 58 62 93.5 4.34 187.9 29.47 0.0484 0.0313 2.05 - 1.60 66 66 100.0 4.53 81.8 25.83 0.0539 0.0340 1.60 - 1.40 72 72 100.0 4.57 33.3 23.72 0.0626 0.0370 1.40 - 1.25 69 69 100.0 3.74 19.5 18.18 0.0626 0.0497 1.25 - 1.15 68 68 100.0 3.31 30.5 16.53 0.0641 0.0548 1.15 - 1.05 114 114 100.0 2.99 17.3 14.72 0.0754 0.0585 1.05 - 1.00 72 72 100.0 2.72 15.5 13.98 0.0687 0.0641 1.00 - 0.95 85 86 98.8 2.15 9.9 9.24 0.0794 0.0909 0.95 - 0.90 101 102 99.0 1.97 6.2 6.72 0.1146 0.1307 0.90 - 0.85 125 128 97.7 1.81 4.6 5.86 0.1025 0.1570 0.85 - 0.80 155 160 96.9 1.72 2.8 3.84 0.1578 0.2484 0.80 - 0.77 118 135 87.4 1.41 1.8 2.59 0.2301 0.3958 ------------------------------------------------------------------------------ 0.90 - 0.77 398 423 94.1 1.65 3.1 4.10 0.1390 0.2314 Inf - 0.77 1103 1134 97.3 2.65 25.3 12.04 0.0573 0.0510 Merged [A], lowest resolution = 5.54 Angstroms, 36 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh175.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H8F7N1O2 Formula weight = 295.16 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.034, non-H atomic volume = 24.9 and following cell contents and analysis: C 18.00 36.62 % H 16.00 2.73 % N 2.00 4.75 % O 4.00 10.84 % F 14.00 45.06 % F(000) = 296.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File 2008lsh175.ins set up as follows: TITL 2008lsh175 in Cc CELL 0.71073 4.4884 22.1684 9.5284 90.000 90.048 90.000 ZERR 2.00 0.0005 0.0027 0.0013 0.000 0.007 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O F UNIT 18 16 2 4 14 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------