++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 2007src1290 started at 15:58:13 on 08-OCT-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.632 9.425 12.087 112.57 90.80 96.14 11780 Reflections read from file 2007src1290.hkl; mean (I/sigma) = 8.19 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5907 5894 5859 5909 8830 7820 7870 11780 N (int>3sigma) = 0 4254 4285 4241 4266 6390 5720 5738 8620 Mean intensity = 0.0 101.7 101.3 90.1 104.8 97.7 106.6 108.3 104.4 Mean int/sigma = 0.0 8.2 8.1 8.1 8.1 8.2 8.2 8.2 8.2 Lattice type: P chosen Volume: 692.39 ------------------------------------------------------------------------------- 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: 6.632 9.425 12.087 112.57 90.80 96.14 Niggli form: a.a = 43.98 b.b = 88.84 c.c = 146.10 b.c = -43.73 a.c = -1.13 a.b = -6.69 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.049 [ 8584] Cell: 6.632 9.425 12.087 112.57 90.80 96.14 Volume: 692.39 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 5907 5894 5859 5909 8830 7820 7870 11780 N (int>3sigma) = 0 4254 4285 4241 4266 6390 5720 5738 8620 Mean intensity = 0.0 101.7 101.3 90.1 104.8 97.7 106.6 108.3 104.4 Mean int/sigma = 0.0 8.2 8.1 8.1 8.1 8.2 8.2 8.2 8.2 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.904 [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 0.049 8584 0.0 / 8.2 1.63 [B] P1 # 1 chiral 1 700 0.049 8584 0.0 / 8.2 4.18 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C14H14N4O3S1 Formula weight = 318.35 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.527, non-H atomic volume = 15.7 and following cell contents and analysis: C 28.00 52.82 % H 28.00 4.43 % N 8.00 17.60 % O 6.00 15.08 % S 2.00 10.07 % F(000) = 332.0 Mo-K(alpha) radiation Mu (mm-1) = 0.25 ------------------------------------------------------------------------------- File 2007src1290.ins set up as follows: TITL 2007src1290 in P-1 CELL 0.71073 6.6318 9.4254 12.0872 112.574 90.804 96.144 ZERR 2.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 28 28 8 6 2 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------