++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 07skc0007 started at 10:12:14 on 15-Mar-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.307 11.569 16.676 78.46 89.79 89.94 9085 Reflections read from file 07skc0007.hkl; mean (I/sigma) = 1.94 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4574 4512 4536 4496 6811 6051 6059 9085 N (int>3sigma) = 0 917 879 900 912 1348 1196 1181 1779 Mean intensity = 0.0 114.9 94.4 104.5 110.1 104.7 103.6 113.3 111.8 Mean int/sigma = 0.0 2.3 2.2 2.2 2.2 2.2 2.1 2.2 2.2 Lattice type: P chosen Volume: 1192.10 ------------------------------------------------------------------------------- TOLERANCES CHANGED Maximum deviation (deg.) in higher symmetry cell search = 1.000 Threshold (deg.) for terminating search = 0.050 R(int) maximum for terminating cell search = 0.120 R(int) maximum for space group determination = 0.300 Minimum number of data in group for syst. absence test = 500 Maximum mean I/sigma(I) for systematic absences = 50.000 Minimum I/sigma gap between absences and rest = 1.000 ------------------------------------------------------------------------------- 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: 6.307 11.569 16.676 78.46 89.79 89.94 Niggli form: a.a = 39.78 b.b = 133.84 c.c = 278.08 b.c = 38.60 a.c = 0.39 a.b = 0.08 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.212 deg. MONOCLINIC P-lattice R(sym) = 0.310 [ 1582] Cell: 11.569 6.307 16.676 90.21 101.54 89.94 Volume: 1192.10 Matrix: 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 6.307 11.569 16.676 78.46 89.79 89.94 Volume: 1192.10 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 4512 4574 4536 4496 6811 6051 6059 9085 N (int>3sigma) = 0 879 917 900 912 1348 1196 1181 1779 Mean intensity = 0.0 94.4 114.9 104.5 110.1 104.7 103.6 113.3 111.8 Mean int/sigma = 0.0 2.2 2.3 2.2 2.2 2.2 2.1 2.2 2.2 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.798 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 11 547 533 530 N I>3s 4 113 3 112 50.6 265.2 19.4 272.8 2.6 2.4 0.7 2.5 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/c # 13 centro 1 292 0.310 1582 0.7 / 2.2 9.80 [B] Pc # 7 non-cen 1 226 0.310 1582 0.7 / 2.2 7.38 [C] P2(1)/c # 14 centro 1 19410 0.310 1582 0.7 / 2.2 9.47 Option [C] chosen ------------------------------------------------------------------------------- Current dataset is # 1 07skc0007.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H23O4N1 Formula weight = 245.31 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.367, non-H atomic volume = 17.5 and following cell contents and analysis: C 48.00 58.75 % H 92.00 9.45 % N 4.00 5.71 % O 16.00 26.09 % F(000) = 536.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File 07skc0007p21c.ins set up as follows: TITL 07skc0007p21c in P2(1)/c CELL 0.71073 11.5689 6.3068 16.6758 90.000 101.543 90.000 ZERR 4.00 0.0095 0.0054 0.0127 0.000 0.045 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 48 92 4 16 TEMP 0.01 TREF HKLF 4 END 9085 Reflections written to new reflection file 07skc0007p21c.hkl ------------------------------------------------------------------------------- Current dataset is # 1 07skc0007.hkl -------------------------------------------------------------------------------