++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + ssf1327 started at 16:50:04 on 13-Aug-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.189 11.208 21.906 84.51 85.81 89.94 14917 Reflections read from file ssf1327.hkl; mean (I/sigma) = 6.64 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7440 7481 7407 7463 11164 9965 9932 14917 N (int>3sigma) = 0 4415 4421 4562 4428 6699 6031 6029 9016 Mean intensity = 0.0 25.1 26.1 28.2 27.1 26.5 27.8 27.9 27.7 Mean int/sigma = 0.0 6.4 6.5 6.9 6.6 6.6 6.7 6.7 6.7 Lattice type: P chosen Volume: 2727.21 ------------------------------------------------------------------------------- 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: 11.189 11.208 21.906 84.51 85.81 89.94 Niggli form: a.a = 125.19 b.b = 125.62 c.c = 479.87 b.c = 23.48 a.c = 17.89 a.b = 0.13 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.924 deg. MONOCLINIC C-lattice R(sym) = 0.305 [ 3127] Cell: 15.845 15.829 21.906 90.92 96.85 89.90 Volume: 5454.43 Matrix:-1.0000 -1.0000 0.0000 1.0000 -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: 11.189 11.208 21.906 84.51 85.81 89.94 Volume: 2727.21 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7440 7481 7407 7463 11164 9965 9932 14917 N (int>3sigma) = 0 4415 4421 4562 4428 6699 6031 6029 9016 Mean intensity = 0.0 25.1 26.1 28.2 27.1 26.5 27.8 27.9 27.7 Mean int/sigma = 0.0 6.4 6.5 6.9 6.6 6.6 6.7 6.7 6.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.808 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 6.7 4.08 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.7 2.15 Option [B] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H21N1O4 Formula weight = 219.28 Tentative Z (number of formula units/cell) = 8.0 giving rho = 1.068, non-H atomic volume = 22.7 and following cell contents and analysis: C 80.00 54.77 % H 168.00 9.65 % N 8.00 6.39 % O 32.00 29.19 % F(000) = 960.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File ssf1327p1.ins set up as follows: TITL ssf1327p1 in P1 CELL 0.71073 11.1890 11.2080 21.9060 84.512 85.814 89.942 ZERR 8.00 0.0022 0.0022 0.0044 0.030 0.030 0.030 LATT -1 SFAC C H N O UNIT 80 168 8 32 TREF HKLF 4 END 14917 Reflections written to new reflection file ssf1327p1.hkl -------------------------------------------------------------------------------