++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src0078 started at 14:11:16 on 07-FEB-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.809 7.334 13.411 90.00 104.98 90.00 7138 Reflections read from file 2007src0078.hkl; mean (I/sigma) = 6.67 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3546 3581 3561 3583 5344 4765 4745 7138 N (int>3sigma) = 0 2468 2323 2419 2313 3605 3279 3268 4926 Mean intensity = 0.0 126.4 98.4 130.9 110.5 118.5 136.0 135.1 127.7 Mean int/sigma = 0.0 6.7 6.2 6.6 6.3 6.5 6.8 6.8 6.7 Lattice type: P chosen Volume: 741.96 ------------------------------------------------------------------------------- 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: 7.334 7.809 13.411 104.98 90.00 90.00 Niggli form: a.a = 53.79 b.b = 60.98 c.c = 179.85 b.c = -27.08 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.055 [ 5296] Cell: 7.809 7.334 13.411 90.00 104.98 90.00 Volume: 741.96 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 3546 3581 3561 3583 5344 4765 4745 7138 N (int>3sigma) = 0 2468 2323 2419 2313 3605 3279 3268 4926 Mean intensity = 0.0 126.4 98.4 130.9 110.5 118.5 136.0 135.1 127.7 Mean int/sigma = 0.0 6.7 6.2 6.6 6.3 6.5 6.8 6.8 6.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.931 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 11 326 329 317 N I>3s 0 137 139 4 2.1 222.5 220.6 1.8 1.0 4.9 4.9 0.7 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/n # 14 centro 1 19410 0.055 5296 1.0 / 4.9 2.50 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C7H8N4O2 Formula weight = 180.17 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.613, non-H atomic volume = 14.3 and following cell contents and analysis: C 28.00 46.66 % H 32.00 4.48 % N 16.00 31.10 % O 8.00 17.76 % F(000) = 376.0 Mo-K(alpha) radiation Mu (mm-1) = 0.12 ------------------------------------------------------------------------------- File 2007src0078.ins set up as follows: TITL 2007src0078 in P2(1)/n CELL 0.71073 7.8088 7.3343 13.4110 90.000 104.984 90.000 ZERR 4.00 0.0004 0.0002 0.0007 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 28 32 16 8 TEMP 0.03 TREF HKLF 4 END -------------------------------------------------------------------------------