++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src0325 started at 11:21:16 on 15-MAR-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.075 4.944 22.847 90.00 97.56 90.00 19578 Reflections read from file 2007src0325.hkl; mean (I/sigma) = 5.43 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9785 9779 9822 9800 14693 13056 13064 19578 N (int>3sigma) = 0 5854 5412 5882 5229 8574 7810 7837 11771 Mean intensity = 0.0 198.0 165.0 195.1 134.6 186.1 192.4 200.2 195.5 Mean int/sigma = 0.0 5.5 5.1 5.5 4.8 5.4 5.5 5.5 5.5 Lattice type: P chosen Volume: 1240.16 ------------------------------------------------------------------------------- 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: 4.944 11.075 22.847 97.56 90.00 90.00 Niggli form: a.a = 24.44 b.b = 122.66 c.c = 521.99 b.c = -33.27 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.057 [ 16387] Cell: 11.075 4.944 22.847 90.00 97.56 90.00 Volume: 1240.16 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 9785 9779 9822 9800 14693 13056 13064 19578 N (int>3sigma) = 0 5854 5412 5882 5229 8574 7810 7837 11771 Mean intensity = 0.0 198.0 165.0 195.1 134.6 186.1 192.4 200.2 195.5 Mean int/sigma = 0.0 5.5 5.1 5.5 4.8 5.4 5.5 5.5 5.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.035 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 9 1181 1193 1172 N I>3s 0 473 474 3 2.6 258.7 256.2 3.1 0.6 4.5 4.5 0.6 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P2(1)/n # 14 centro 1 19410 0.057 16387 0.6 / 4.5 2.98 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H6N2O Formula weight = 122.13 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.308, non-H atomic volume = 17.2 and following cell contents and analysis: C 48.00 59.00 % H 48.00 4.95 % N 16.00 22.94 % O 8.00 13.10 % F(000) = 512.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2007src0325.ins set up as follows: TITL 2007src0325 in P2(1)/n CELL 0.71073 11.0751 4.9441 22.8470 90.000 97.556 90.000 ZERR 8.00 0.0002 0.0001 0.0005 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 48 48 16 8 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------