++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 07skc0004 started at 11:08:25 on 19-Mar-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.768 13.702 14.442 89.93 82.54 90.00 12702 Reflections read from file 07skc0004.hkl; mean (I/sigma) = 2.55 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6340 6313 6325 6299 9489 8459 8459 12702 N (int>3sigma) = 0 1706 1787 1811 1775 2652 2378 2418 3612 Mean intensity = 0.0 72.5 70.2 80.4 72.7 74.3 78.3 80.7 77.1 Mean int/sigma = 0.0 2.7 2.7 2.8 2.7 2.7 2.8 2.8 2.8 Lattice type: P chosen Volume: 1131.79 ------------------------------------------------------------------------------- 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: 5.768 13.702 14.442 90.07 97.46 90.00 Niggli form: a.a = 33.27 b.b = 187.74 c.c = 208.57 b.c = -0.25 a.c = -10.81 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.073 deg. MONOCLINIC P-lattice R(sym) = 0.206 [ 2276] Cell: 5.768 13.702 14.442 90.07 97.46 90.00 Volume: 1131.79 Matrix:-1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 5.768 13.702 14.442 90.07 97.46 90.00 Volume: 1131.79 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 6340 6313 6325 6299 9489 8459 8459 12702 N (int>3sigma) = 0 1706 1787 1811 1775 2652 2418 2378 3612 Mean intensity = 0.0 72.5 70.2 80.4 72.7 74.3 80.7 78.3 77.1 Mean int/sigma = 0.0 2.7 2.7 2.8 2.7 2.7 2.8 2.8 2.8 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.856 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 20 315 288 293 N I>3s 0 102 2 104 13.1 138.4 9.5 148.3 0.8 3.7 0.7 3.9 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 0.206 2276 0.8 / 2.8 6.06 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H12O5N1 Formula weight = 202.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.187, non-H atomic volume = 20.2 and following cell contents and analysis: C 32.00 47.52 % H 48.00 5.98 % N 4.00 6.93 % O 20.00 39.57 % F(000) = 428.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File 07skc0004p21c.ins set up as follows: TITL 07skc0004p21c in P2(1)/c CELL 0.71073 5.7683 13.7020 14.4419 90.000 97.458 90.000 ZERR 4.00 0.0009 0.0027 0.0026 0.000 0.011 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 32 48 4 20 TEMP 0.01 TREF HKLF 4 END 12702 Reflections written to new reflection file 07skc0004p21c.hkl ------------------------------------------------------------------------------- Current dataset is # 1 07skc0004.hkl -------------------------------------------------------------------------------