++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0864 started at 11:07:37 on 24-Jul-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.926 15.467 17.789 90.00 99.90 90.00 32207 Reflections read from file 2008src0864.hkl; mean (I/sigma) = 2.99 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 16125 16132 16075 16090 24166 21459 21443 32207 N (int>3sigma) = 0 5355 5172 5185 5132 7856 6872 6932 10386 Mean intensity = 0.0 14.3 14.5 14.7 14.2 14.5 14.2 14.1 14.0 Mean int/sigma = 0.0 3.2 3.2 3.1 3.1 3.2 3.1 3.1 3.1 Lattice type: P chosen Volume: 2419.28 ------------------------------------------------------------------------------- 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: 8.926 15.467 17.789 90.00 99.90 90.00 Niggli form: a.a = 79.67 b.b = 239.21 c.c = 316.45 b.c = 0.00 a.c = -27.30 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. MONOCLINIC P-lattice R(sym) = 0.104 [ 4862] Cell: 8.926 15.467 17.789 90.00 99.90 90.00 Volume: 2419.28 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 16125 16132 16075 16090 24166 21459 21443 32207 N (int>3sigma) = 0 5355 5172 5185 5132 7856 6872 6932 10386 Mean intensity = 0.0 14.3 14.5 14.7 14.2 14.5 14.2 14.1 14.0 Mean int/sigma = 0.0 3.2 3.2 3.1 3.1 3.2 3.1 3.1 3.1 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.910 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 20 576 555 569 N I>3s 0 136 1 137 1.1 21.1 1.5 21.6 0.7 2.9 0.6 3.0 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 1 19410 0.104 4862 0.7 / 2.9 4.61 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0864.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 298 310 96.1 6.84 68.0 23.72 0.0412 0.0263 2.10 - 1.65 304 304 100.0 7.41 24.7 16.58 0.0838 0.0442 1.65 - 1.45 282 282 100.0 7.52 19.4 14.45 0.1154 0.0544 1.45 - 1.30 335 335 100.0 7.53 12.5 10.52 0.1581 0.0771 1.30 - 1.20 327 327 100.0 7.31 12.6 9.29 0.1734 0.0870 1.20 - 1.10 455 455 100.0 7.47 14.0 9.25 0.1722 0.0849 1.10 - 1.05 292 292 100.0 7.26 10.8 7.54 0.2249 0.1109 1.05 - 1.00 357 357 100.0 7.41 7.0 5.41 0.3618 0.1635 1.00 - 0.95 443 443 100.0 6.48 5.6 4.06 0.4659 0.2350 0.95 - 0.90 525 525 100.0 5.58 4.0 2.52 0.7018 0.4112 0.90 - 0.85 668 668 100.0 4.41 3.4 1.81 0.8874 0.5485 0.85 - 0.80 866 866 100.0 3.20 2.7 1.20 1.1713 0.8666 0.80 - 0.78 415 447 92.8 2.51 2.5 0.99 1.2203 1.0448 ------------------------------------------------------------------------------ 0.90 - 0.78 1949 1981 98.4 3.45 2.9 1.37 1.0400 0.7701 Inf - 0.78 5567 5611 99.2 5.74 11.5 6.62 0.1787 0.1404 Merged [A], lowest resolution = 6.82 Angstroms, 1132 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0864.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C27H28N4O3S Formula weight = 488.59 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.341, non-H atomic volume = 17.3 and following cell contents and analysis: C 108.00 66.37 % H 112.00 5.78 % N 16.00 11.47 % O 12.00 9.82 % S 4.00 6.56 % F(000) = 1032.0 Mo-K(alpha) radiation Mu (mm-1) = 0.17 ------------------------------------------------------------------------------- File 2008src0864.ins set up as follows: TITL 2008src0864 in P2(1)/c CELL 0.71073 8.9260 15.4665 17.7890 90.000 99.900 90.000 ZERR 4.00 0.0008 0.0007 0.0015 0.000 0.003 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O S UNIT 108 112 16 12 4 TEMP 0.05 TREF HKLF 4 END -------------------------------------------------------------------------------