++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0504 started at 17:23:26 on 03-Jun-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.287 18.424 13.999 90.00 99.13 90.00 59820 Reflections read from file 2008src0504.hkl; mean (I/sigma) = 7.83 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 29960 29941 29949 29917 44925 39881 39895 59820 N (int>3sigma) = 0 19911 20458 19855 20153 30112 27036 27194 40503 Mean intensity = 0.0 18.6 22.6 20.3 21.5 20.5 22.6 22.6 22.3 Mean int/sigma = 0.0 7.6 7.9 7.7 7.8 7.7 7.9 7.9 7.9 Lattice type: P chosen Volume: 2874.31 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 11.287 13.999 18.424 90.00 90.00 99.13 Niggli form: a.a = 127.40 b.b = 195.97 c.c = 339.45 b.c = 0.00 a.c = 0.00 a.b = -25.08 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.025 [ 6352] Cell: 11.287 18.424 13.999 90.00 99.13 90.00 Volume: 2874.31 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 29960 29941 29949 29917 44925 39881 39895 59820 N (int>3sigma) = 0 19911 20458 19855 20153 30112 27036 27194 40503 Mean intensity = 0.0 18.6 22.6 20.3 21.5 20.5 22.6 22.6 22.3 Mean int/sigma = 0.0 7.6 7.9 7.7 7.8 7.7 7.9 7.9 7.9 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.977 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 63 997 1007 1016 N I>3s 0 0 438 438 0.2 0.2 33.5 33.2 0.4 0.5 6.0 6.0 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)/c # 14 centro 4 19410 0.025 6352 0.5 / 6.0 1.85 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0504.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 342 355 96.3 10.79 79.9 49.49 0.0278 0.0182 2.10 - 1.65 361 361 100.0 11.73 51.0 51.41 0.0313 0.0143 1.65 - 1.40 445 445 100.0 11.84 26.4 39.83 0.0418 0.0168 1.40 - 1.25 465 465 100.0 11.69 32.6 36.02 0.0434 0.0191 1.25 - 1.15 453 453 100.0 11.70 21.7 30.80 0.0541 0.0222 1.15 - 1.05 646 646 100.0 11.63 18.1 25.22 0.0642 0.0264 1.05 - 1.00 425 425 100.0 11.16 12.9 20.98 0.0835 0.0327 1.00 - 0.95 501 501 100.0 9.51 12.0 17.89 0.0926 0.0394 0.95 - 0.90 657 657 100.0 8.39 10.9 15.41 0.1045 0.0456 0.90 - 0.85 786 786 100.0 6.60 8.3 10.80 0.1289 0.0637 0.85 - 0.80 982 982 100.0 4.91 6.6 7.68 0.1487 0.0940 0.80 - 0.77 733 743 98.7 4.33 4.8 5.54 0.1973 0.1343 ------------------------------------------------------------------------------ 0.90 - 0.77 2501 2511 99.6 5.26 6.6 8.03 0.1473 0.0907 Inf - 0.77 6796 6819 99.7 8.77 19.0 21.82 0.0544 0.0311 Merged [A], lowest resolution = 6.91 Angstroms, 2478 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0504.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C27H33O9S2 Formula weight = 565.65 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.307, non-H atomic volume = 18.9 and following cell contents and analysis: C 108.00 57.33 % H 132.00 5.88 % O 36.00 25.46 % S 8.00 11.34 % F(000) = 1196.0 Mo-K(alpha) radiation Mu (mm-1) = 0.23 ------------------------------------------------------------------------------- File 1.ins set up as follows: TITL 1 in P2(1)/c CELL 0.71073 13.9991 18.4241 11.2873 90.000 99.134 90.000 ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O S UNIT 108 132 36 8 TEMP 0.03 TREF HKLF 4 END -------------------------------------------------------------------------------