++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw001 started at 14:09:04 on 30-Jan-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 4.951 7.895 18.742 90.00 90.00 90.00 7228 Reflections read from file 2007jmw001.hkl; mean (I/sigma) = 10.76 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3614 3600 3628 3613 5421 4832 4824 7228 N (int>3sigma) = 0 3041 3016 3135 3064 4596 4087 4102 6174 Mean intensity = 0.0 346.9 336.0 344.4 338.9 342.4 333.4 338.1 342.4 Mean int/sigma = 0.0 10.7 10.7 10.8 10.7 10.7 10.7 10.7 10.8 Lattice type: P chosen Volume: 732.57 ------------------------------------------------------------------------------- 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: 4.951 7.895 18.742 90.00 90.00 90.00 Niggli form: a.a = 24.51 b.b = 62.33 c.c = 351.25 b.c = 0.00 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. ORTHORHOMBIC P-lattice R(sym) = 0.033 [ 2241] Cell: 4.951 7.895 18.742 90.00 90.00 90.00 Volume: 732.57 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 3614 3600 3628 3613 5421 4832 4824 7228 N (int>3sigma) = 0 3041 3016 3135 3064 4596 4087 4102 6174 Mean intensity = 0.0 346.9 336.0 344.4 338.9 342.4 333.4 338.1 342.4 Mean int/sigma = 0.0 10.7 10.7 10.8 10.7 10.7 10.7 10.7 10.8 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.706 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: b-- c-- n-- 21-- -c- -a- -n- -21- --a --b --n --21 N 471 476 471 7 330 339 327 7 93 95 92 40 N I>3s 361 321 320 1 208 247 199 0 67 70 77 0 523.9 476.9 429.8 2.5 403.5 541.9 422.6 2.6 245.8 378.0 407.0 2.0 11.8 10.3 10.1 1.3 8.8 9.7 8.3 0.5 10.2 11.1 11.7 0.5 Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P2(1)2(1)2(1) # 19 chiral 1 5917 0.033 2241 1.3 / 8.3 1.35 Option [A] chosen ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C7H8O3S Formula weight = 172.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.561, non-H atomic volume = 16.6 and following cell contents and analysis: C 28.00 48.82 % H 32.00 4.68 % O 12.00 27.88 % S 4.00 18.62 % F(000) = 360.0 Mo-K(alpha) radiation Mu (mm-1) = 0.39 ------------------------------------------------------------------------------- File 2007jmw001.ins set up as follows: TITL 2007jmw001 in P2(1)2(1)2(1) CELL 0.71073 4.9510 7.8949 18.7417 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0003 0.0007 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O S UNIT 28 32 12 4 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------