++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 06skc0067 started at 14:15:28 on 19-JAN-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.162 9.326 21.303 86.92 88.86 87.35 27039 Reflections read from file 06skc0067.hkl; mean (I/sigma) = 3.95 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 13306 13471 13489 13481 20133 18040 18035 27039 N (int>3sigma) = 0 4967 6226 6345 6374 8769 8375 8312 12561 Mean intensity = 0.0 29.6 80.2 82.1 89.6 64.1 84.0 85.1 88.3 Mean int/sigma = 0.0 3.2 4.0 4.1 4.1 3.7 4.1 4.0 4.1 Lattice type: P chosen Volume: 1617.21 ------------------------------------------------------------------------------- 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: 8.162 9.326 21.303 86.92 88.86 87.35 Niggli form: a.a = 66.62 b.b = 86.97 c.c = 453.80 b.c = 10.67 a.c = 3.45 a.b = 3.52 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.099 [ 19629] Cell: 8.162 9.326 21.303 86.92 88.86 87.35 Volume: 1617.21 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 13306 13471 13489 13481 20133 18040 18035 27039 N (int>3sigma) = 0 4967 6226 6345 6374 8769 8375 8312 12561 Mean intensity = 0.0 29.6 80.2 82.1 89.6 64.1 84.0 85.1 88.3 Mean int/sigma = 0.0 3.2 4.0 4.1 4.1 3.7 4.1 4.0 4.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.899 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] P-1 # 2 centro 1 8646 0.099 19629 0.0 / 4.1 2.95 [B] P1 # 1 chiral 1 700 0.099 19629 0.0 / 4.1 5.24 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H11O5N1 Formula weight = 177.16 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.455, non-H atomic volume = 16.8 and following cell contents and analysis: C 48.00 40.68 % H 88.00 6.26 % N 8.00 7.91 % O 40.00 45.16 % F(000) = 752.0 Mo-K(alpha) radiation Mu (mm-1) = 0.13 ------------------------------------------------------------------------------- File 06skc0067p-1.ins set up as follows: TITL 06skc0067p-1 in P-1 CELL 0.71073 8.1621 9.3259 21.3026 86.922 88.863 87.350 ZERR 8.00 0.0006 0.0005 0.0012 0.004 0.003 0.004 LATT 1 SFAC C H N O UNIT 48 88 8 40 TEMP 0.01 TREF HKLF 4 END 27039 Reflections written to new reflection file 06skc0067p-1.hkl -------------------------------------------------------------------------------