++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 06skc0005 started at 14:37:20 on 23-FEB-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.368 9.050 10.749 76.55 80.40 76.93 14759 Reflections read from file 06skc0005.hkl; mean (I/sigma) = 5.05 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7418 7368 7372 7380 11079 9846 9854 14759 N (int>3sigma) = 0 3810 3712 3654 3707 5588 4898 4906 7396 Mean intensity = 0.0 96.7 95.5 74.5 97.7 88.9 97.1 98.0 96.4 Mean int/sigma = 0.0 5.2 5.2 4.9 5.1 5.1 5.1 5.1 5.1 Lattice type: P chosen Volume: 674.05 ------------------------------------------------------------------------------- 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: 7.368 9.050 10.749 76.55 80.40 76.93 Niggli form: a.a = 54.29 b.b = 81.90 c.c = 115.53 b.c = 22.63 a.c = 13.21 a.b = 15.08 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.076 [ 11425] Cell: 7.368 9.050 10.749 76.55 80.40 76.93 Volume: 674.05 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 7418 7368 7372 7380 11079 9846 9854 14759 N (int>3sigma) = 0 3810 3712 3654 3707 5588 4898 4906 7396 Mean intensity = 0.0 96.7 95.5 74.5 97.7 88.9 97.1 98.0 96.4 Mean int/sigma = 0.0 5.2 5.2 4.9 5.1 5.1 5.1 5.1 5.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.976 [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 0.076 11425 0.0 / 5.1 1.96 [B] P1 # 1 chiral 1 700 0.076 11425 0.0 / 5.1 7.85 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H20O4N2 Formula weight = 256.30 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.263, non-H atomic volume = 18.7 and following cell contents and analysis: C 24.00 56.23 % H 40.00 7.87 % N 4.00 10.93 % O 8.00 24.97 % F(000) = 276.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 06skc0006p-1.ins set up as follows: TITL 06skc0006p-1 in P-1 CELL 0.71073 7.3683 9.0497 10.7486 76.546 80.396 76.933 ZERR 2.00 0.0004 0.0003 0.0005 0.003 0.002 0.003 LATT 1 SFAC C H N O UNIT 24 40 4 8 TEMP 0.02 TREF HKLF 4 END 14759 Reflections written to new reflection file 06skc0006p-1.hkl -------------------------------------------------------------------------------