XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 9.933 11.528 12.703 115.74 100.11 95.54 14500 reflections read from file s92.HKL Mean(I/sigma) = 6.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7269 7241 7212 7261 10861 9666 9649 14500 N (int>3sigma) = 0 4626 4521 4515 4610 6831 6116 6047 9144 Mean intensity = 0.0 116.9 115.0 102.4 118.1 111.5 108.7 118.0 115.9 Mean int/sigma = 0.0 6.3 6.2 6.2 6.3 6.2 6.3 6.3 6.3 Lattice type P chosen Volume: 1265.15 ------------------------------------------------------------------------------- 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: 9.933 11.528 12.703 115.74 100.11 95.54 Niggli form: a.a = 98.66 b.b = 132.89 c.c = 161.36 b.c = -63.59 a.c = -22.15 a.b = -11.06 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(int) = 0.040 [ 6896] Cell: 9.933 11.528 12.703 115.74 100.11 95.54 Volume: 1265.15 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 7269 7241 7212 7261 10861 9666 9649 14500 N (int>3sigma) = 0 4626 4521 4515 4610 6831 6116 6047 9144 Mean intensity = 0.0 116.9 115.0 102.4 118.1 111.5 108.7 118.0 115.9 Mean int/sigma = 0.0 6.3 6.2 6.2 6.3 6.2 6.3 6.3 6.3 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.961 [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 0.040 6896 0.0 / 6.3 1.61 [B] P1 # 1 chiral 1 700 0.040 6896 0.0 / 6.3 6.78 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11 H10 N3 O2 S1 Br1 Formula weight = 328.18 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.723, non-H atomic volume = 17.6 and following cell contents and analysis: C 44.00 40.26 % H 40.00 3.07 % N 12.00 12.80 % O 8.00 9.75 % S 4.00 9.77 % Br 4.00 24.35 % F(000) = 656.0 Mo-K(alpha) radiation Mu (mm-1) = 3.37 ------------------------------------------------------------------------------- File s92.INS set up as follows: TITL s92 in P-1 CELL 0.71073 9.933 11.528 12.703 115.74 100.11 95.54 ZERR 4.00 0.002 0.002 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O S BR UNIT 44 40 12 8 4 4 TREF HKLF 4 1 -1.0000 0.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000-1.0000 END -------------------------------------------------------------------------------