++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0012 started at 16:58:42 on 10-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.163 7.965 11.050 90.00 95.23 90.00 9918 Reflections read from file 2007may0012.hkl; mean (I/sigma) = 14.79 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4947 4943 4932 4965 7411 6665 6617 9918 N (int>3sigma) = 0 3961 4060 4071 4200 6046 5508 5460 8218 Mean intensity = 0.0 393.7 491.2 449.1 458.6 444.7 461.6 454.0 453.1 Mean int/sigma = 0.0 14.1 14.8 14.6 14.9 14.5 14.9 14.7 14.8 Lattice type: P chosen Volume: 715.40 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 7.965 8.163 11.050 95.23 90.00 90.00 Niggli form: a.a = 63.44 b.b = 66.63 c.c = 122.09 b.c = -8.22 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.013 [ 1367] Cell: 8.163 7.965 11.050 90.00 95.23 90.00 Volume: 715.40 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 4947 4943 4932 4965 7411 6665 6617 9918 N (int>3sigma) = 0 3961 4060 4071 4200 6046 5508 5460 8218 Mean intensity = 0.0 393.7 491.2 449.1 458.6 444.7 461.6 454.0 453.1 Mean int/sigma = 0.0 14.1 14.8 14.6 14.9 14.5 14.9 14.7 14.8 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.974 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 10 430 408 428 N I>3s 0 217 3 214 1.6 818.5 2.3 821.8 0.6 10.7 0.6 10.7 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)/c # 14 centro 1 19410 0.013 1367 0.6 / 10.7 1.00 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0012.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 93 103 90.3 6.82 1241.9 52.97 0.0169 0.0184 2.05 - 1.60 105 105 100.0 8.45 1117.2 67.17 0.0184 0.0120 1.60 - 1.40 101 102 99.0 8.41 576.0 61.60 0.0224 0.0124 1.40 - 1.25 125 125 100.0 8.46 432.2 52.21 0.0268 0.0136 1.25 - 1.15 110 110 100.0 8.19 416.7 46.02 0.0283 0.0154 1.15 - 1.05 168 168 100.0 6.92 464.4 39.20 0.0265 0.0176 1.05 - 1.00 107 108 99.1 6.18 264.5 29.73 0.0374 0.0214 1.00 - 0.95 137 137 100.0 5.70 177.6 25.49 0.0388 0.0259 0.95 - 0.90 153 153 100.0 4.97 229.7 23.61 0.0425 0.0293 0.90 - 0.85 204 204 100.0 4.00 123.8 16.40 0.0516 0.0422 0.85 - 0.80 261 262 99.6 3.03 72.9 10.33 0.0655 0.0623 0.80 - 0.77 195 206 94.7 2.58 79.3 9.62 0.0712 0.0729 ------------------------------------------------------------------------------ 0.90 - 0.77 660 672 98.2 3.19 90.5 12.00 0.0598 0.0566 Inf - 0.77 1759 1783 98.7 5.56 350.4 31.03 0.0259 0.0206 Merged [A], lowest resolution = 6.84 Angstroms, 298 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0012.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H5N1O3 Formula weight = 163.13 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.515, non-H atomic volume = 14.9 and following cell contents and analysis: C 32.00 58.90 % H 20.00 3.09 % N 4.00 8.59 % O 12.00 29.42 % F(000) = 336.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File 2007may0012.ins set up as follows: TITL 2007may0012 in P2(1)/c CELL 0.71073 8.1628 7.9648 11.0496 90.000 95.230 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 32 20 4 12 TEMP 0.08 TREF HKLF 4 END -------------------------------------------------------------------------------