++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION Ver. 5.1/NT + + COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems All Rights Reserved + + 293 started at 13:02:56 on 26-FEB-0 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.666 13.489 8.859 90.00 89.99 90.02 4706 Reflections read from file 293.hkl; mean (I/sigma) = 11.92 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2362 2362 0 2361 2362 3136 3120 4706 N (int>3sigma) = 0 1711 1711 0 1763 1711 2377 2349 3554 Mean intensity = 0.0 174.5 174.5 0.0 177.3 174.5 204.9 201.3 208.3 Mean int/sigma = 0.0 11.1 11.1 0.0 11.8 11.1 12.0 11.9 12.0 Lattice type: C chosen Volume: 1274.57 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.5000 0.5000 0.0000 0.5000 -0.5000 0.0000 0.0000 0.0000 -1.0000 Unitcell: 8.597 8.599 8.859 90.01 90.01 103.33 Niggli form: a.a = 73.91 b.b = 73.95 c.c = 78.49 b.c = -0.01 a.c = -0.01 a.b = -17.05 ------------------------------------------------------------------------------- SEARCH FOR HIGHER METRIC SYMMETRY ------------------------------------------------------------------------------ Option A: FOM = 0.023 deg. ORTHORHOMBIC C-lattice R(int) = 0.049 [ 3866] Cell: 10.666 13.489 8.859 90.00 89.99 90.02 Volume: 1274.57 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 2362 2362 0 2361 2362 3136 3120 4706 N (int>3sigma) = 0 1711 1711 0 1763 1711 2377 2349 3554 Mean intensity = 0.0 174.5 174.5 0.0 177.3 174.5 204.9 201.3 208.3 Mean int/sigma = 0.0 11.1 11.1 0.0 11.8 11.1 12.0 11.9 12.0 Crystal system O and Lattice type C selected Mean |E*E-1| = 0.756 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: c-- n-- -c- -n- --a --b --21 N 162 162 114 114 175 175 12 N I>3s 132 132 1 1 151 151 0 340.1 340.1 1.2 1.2 427.5 427.5 1.6 16.6 16.6 0.7 0.7 14.8 14.8 0.9 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] Cmc2(1) # 36 non-cen 1 102 0.049 3866 0.9 / 12.0 1.90 [B] Cmcm # 63 centro 1 100 0.049 3866 0.9 / 12.0 6.38 [C] Ama2 # 40 non-cen 4 21 0.049 3866 0.9 / 12.0 5.47 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H12O6 Formula weight = 180.16 Tentative Z (number of formula units/cell) = 6.0 giving rho = 1.408, non-H atomic volume = 17.7 and following cell contents and analysis: C 36.00 40.00 % H 72.00 6.71 % O 36.00 53.29 % F(000) = 576.0 Mo-K(alpha) radiation Mu (mm-1) = 0.13 ------------------------------------------------------------------------------- File 293.ins set up as follows: TITL 293 in Cmc2(1) CELL 0.71073 10.6657 13.4889 8.8593 90.000 90.000 90.000 ZERR 6.00 0.0021 0.0027 0.0018 0.000 0.000 0.000 LATT -7 SYMM -X, -Y, 0.5+Z SYMM X, -Y, 0.5+Z SYMM -X, Y, Z SFAC C H O UNIT 36 72 36 TREF HKLF 4 END -------------------------------------------------------------------------------