++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src0078y started at 11:12:33 on 08-FEB-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.580 8.597 11.471 90.00 98.96 90.00 10755 Reflections read from file 2007src0078y.hkl; mean (I/sigma) = 10.03 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5388 5396 5372 5377 8078 7180 7156 10755 N (int>3sigma) = 0 3990 3825 3973 3774 5894 5281 5263 7874 Mean intensity = 0.0 435.5 395.0 419.7 393.6 416.7 409.1 399.1 405.8 Mean int/sigma = 0.0 10.3 9.9 10.2 9.7 10.1 10.1 10.0 10.1 Lattice type: P chosen Volume: 835.70 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 Unitcell: 8.580 8.597 11.471 90.00 98.96 90.00 Niggli form: a.a = 73.61 b.b = 73.90 c.c = 131.58 b.c = 0.00 a.c = -15.32 a.b = 0.00 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.037 [ 8715] Cell: 8.580 8.597 11.471 90.00 98.96 90.00 Volume: 835.70 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 5388 5396 5372 5377 8078 7180 7156 10755 N (int>3sigma) = 0 3990 3825 3973 3774 5894 5281 5263 7874 Mean intensity = 0.0 435.5 395.0 419.7 393.6 416.7 409.1 399.1 405.8 Mean int/sigma = 0.0 10.3 9.9 10.2 9.7 10.1 10.1 10.0 10.1 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.043 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 12 431 424 435 N I>3s 0 170 171 1 2.2 312.0 317.0 1.9 0.6 6.4 6.5 0.5 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/n # 14 centro 1 19410 0.037 8715 0.6 / 6.4 2.26 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 = 1.432, non-H atomic volume = 16.1 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) = 0.11 ------------------------------------------------------------------------------- File 2007src0078y.ins set up as follows: TITL 2007src0078y in P2(1)/n CELL 0.71073 8.5795 8.5965 11.4708 90.000 98.957 90.000 ZERR 4.00 0.0003 0.0002 0.0003 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 0.15 TREF HKLF 4 END -------------------------------------------------------------------------------