++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src0701 started at 14:40:55 on 13-JUN-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.340 10.712 11.036 107.89 96.64 99.43 20954 Reflections read from file 2007src0701.hkl; mean (I/sigma) = 12.10 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10488 10458 10516 10464 15731 13975 13968 20954 N (int>3sigma) = 0 8337 8238 8327 8324 12451 11089 10960 16570 Mean intensity = 0.0 30.0 31.0 29.5 29.1 30.2 30.3 31.3 30.4 Mean int/sigma = 0.0 12.2 12.1 12.1 12.2 12.2 12.3 12.0 12.1 Lattice type: P chosen Volume: 910.99 ------------------------------------------------------------------------------- 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: 8.340 10.712 11.036 107.89 96.64 99.43 Niggli form: a.a = 69.56 b.b = 114.74 c.c = 121.80 b.c = -36.31 a.c = -10.65 a.b = -14.64 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.036 [ 16790] Cell: 8.340 10.712 11.036 107.89 96.64 99.43 Volume: 910.99 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 10488 10458 10516 10464 15731 13975 13968 20954 N (int>3sigma) = 0 8337 8238 8327 8324 12451 11089 10960 16570 Mean intensity = 0.0 30.0 31.0 29.5 29.1 30.2 30.3 31.3 30.4 Mean int/sigma = 0.0 12.2 12.1 12.1 12.2 12.2 12.3 12.0 12.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.954 [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 0.036 16790 0.0 / 12.1 0.86 [B] P1 # 1 chiral 1 700 0.036 16790 0.0 / 12.1 5.70 Option [A] chosen ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C18H22NO4P Formula weight = 347.34 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.266, non-H atomic volume = 19.0 and following cell contents and analysis: C 36.00 62.24 % H 44.00 6.38 % N 2.00 4.03 % O 8.00 18.43 % P 2.00 8.92 % F(000) = 368.0 Mo-K(alpha) radiation Mu (mm-1) = 0.17 ------------------------------------------------------------------------------- File 2007src0701.ins set up as follows: TITL 2007src0701 in P-1 CELL 0.71073 8.3400 10.7116 11.0362 107.886 96.645 99.433 ZERR 2.00 0.0002 0.0002 0.0003 0.001 0.001 0.002 LATT 1 SFAC C H N O P UNIT 36 44 2 8 2 TEMP file. TREF HKLF 4 END -------------------------------------------------------------------------------