++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0011 started at 16:59:17 on 10-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.239 13.823 6.402 90.00 96.89 90.00 6963 Reflections read from file 2007may0011.hkl; mean (I/sigma) = 11.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3457 3467 3456 3472 5190 4640 4635 6963 N (int>3sigma) = 0 2774 2899 2863 2906 4268 3885 3887 5837 Mean intensity = 0.0 330.5 387.7 337.2 326.7 351.8 367.2 373.9 376.9 Mean int/sigma = 0.0 10.8 11.3 10.8 11.1 11.0 11.3 11.3 11.3 Lattice type: P chosen Volume: 548.14 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 6.239 6.402 13.823 90.00 90.00 96.89 Niggli form: a.a = 38.93 b.b = 40.98 c.c = 191.08 b.c = 0.00 a.c = 0.00 a.b = -4.79 ------------------------------------------------------------------------------- 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) = 0.020 [ 1138] Cell: 6.239 13.823 6.402 90.00 96.89 90.00 Volume: 548.14 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 3457 3467 3456 3472 5190 4640 4635 6963 N (int>3sigma) = 0 2774 2899 2863 2906 4268 3885 3887 5837 Mean intensity = 0.0 330.5 387.7 337.2 326.7 351.8 367.2 373.9 376.9 Mean int/sigma = 0.0 10.8 11.3 10.8 11.1 11.0 11.3 11.3 11.3 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.984 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 25 181 177 172 N I>3s 6 86 11 97 3.4 437.6 2.0 461.6 1.6 7.3 0.8 7.9 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] P2(1)/c # 14 centro 1 19410 0.020 1138 1.6 / 7.3 1.67 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0011.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 72 76 94.7 7.11 1334.5 40.07 0.0335 0.0244 2.05 - 1.60 75 75 100.0 8.07 711.6 44.41 0.0388 0.0182 1.60 - 1.40 79 79 100.0 7.63 671.5 38.86 0.0411 0.0265 1.40 - 1.25 83 83 100.0 8.13 350.7 38.29 0.0535 0.0210 1.25 - 1.15 100 100 100.0 7.33 299.7 31.88 0.0491 0.0237 1.15 - 1.05 110 110 100.0 6.36 407.9 27.81 0.0440 0.0275 1.05 - 1.00 96 96 100.0 5.59 247.7 23.41 0.0454 0.0316 1.00 - 0.95 89 89 100.0 5.52 193.8 23.79 0.0489 0.0322 0.95 - 0.90 119 119 100.0 4.52 112.2 17.80 0.0582 0.0391 0.90 - 0.85 158 158 100.0 3.67 107.3 13.96 0.0563 0.0486 0.85 - 0.80 185 185 100.0 3.21 77.9 11.58 0.0607 0.0582 0.80 - 0.77 147 162 90.7 2.27 77.8 9.30 0.0631 0.0794 ------------------------------------------------------------------------------ 0.90 - 0.77 490 505 97.0 3.05 87.3 11.67 0.0591 0.0601 Inf - 0.77 1313 1332 98.6 5.23 307.4 23.54 0.0431 0.0289 Merged [A], lowest resolution = 6.91 Angstroms, 209 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0011.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C5H5N2O3 Formula weight = 141.11 Tentative Z (number of formula units/cell) = 3.0 giving rho = 1.282, non-H atomic volume = 18.3 and following cell contents and analysis: C 15.00 42.56 % H 15.00 3.57 % N 6.00 19.86 % O 9.00 34.02 % F(000) = 219.0 Mo-K(alpha) radiation Mu (mm-1) = 0.11 ------------------------------------------------------------------------------- File 2007may0011.ins set up as follows: TITL 2007may0011 in P2(1)/c CELL 0.71073 6.2391 13.8231 6.4019 90.000 96.887 90.000 ZERR 3.00 0.0002 0.0005 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 15 15 6 9 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------