++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008lsh002 started at 15:14:00 on 17-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.199 9.616 16.417 90.00 97.32 90.00 12597 Reflections read from file 2008lsh002.hkl; mean (I/sigma) = 6.72 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6279 6291 6266 6313 9418 8361 8369 12597 N (int>3sigma) = 0 3939 3963 3764 3940 5833 5243 5250 7892 Mean intensity = 0.0 69.8 71.0 50.5 66.1 63.8 71.2 67.9 69.2 Mean int/sigma = 0.0 6.8 6.8 6.5 6.8 6.7 6.8 6.8 6.8 Lattice type: P chosen Volume: 1127.10 ------------------------------------------------------------------------------- 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: 7.199 9.616 16.417 90.00 97.32 90.00 Niggli form: a.a = 51.82 b.b = 92.47 c.c = 269.50 b.c = 0.00 a.c = -15.05 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) = 0.031 [ 1903] Cell: 7.199 9.616 16.417 90.00 97.32 90.00 Volume: 1127.10 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 6279 6291 6266 6313 9418 8361 8369 12597 N (int>3sigma) = 0 3939 3963 3764 3940 5833 5243 5250 7892 Mean intensity = 0.0 69.8 71.0 50.5 66.1 63.8 71.2 67.9 69.2 Mean int/sigma = 0.0 6.8 6.8 6.5 6.8 6.7 6.8 6.8 6.8 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.971 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 20 403 427 410 N I>3s 1 1 187 186 1.9 1.2 154.9 161.3 1.0 0.6 5.5 5.7 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 0.031 1903 1.0 / 5.5 2.03 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008lsh002.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 145 150 96.7 6.59 409.4 29.96 0.0218 0.0249 2.10 - 1.65 154 154 100.0 6.93 137.1 29.45 0.0373 0.0248 1.65 - 1.40 174 174 100.0 6.91 63.8 22.32 0.0520 0.0300 1.40 - 1.25 192 192 100.0 6.82 47.4 20.93 0.0686 0.0342 1.25 - 1.15 181 181 100.0 6.35 55.2 18.18 0.0641 0.0353 1.15 - 1.05 256 257 99.6 5.46 43.5 16.68 0.0723 0.0427 1.05 - 1.00 170 170 100.0 4.92 29.9 12.97 0.0896 0.0540 1.00 - 0.95 209 209 100.0 4.40 19.8 10.12 0.1163 0.0733 0.95 - 0.90 246 246 100.0 4.00 17.0 7.90 0.1278 0.0903 0.90 - 0.85 321 322 99.7 3.11 12.5 5.16 0.1641 0.1435 0.85 - 0.80 381 386 98.7 2.67 11.3 4.44 0.1886 0.1843 0.80 - 0.77 326 340 95.9 2.08 8.6 2.98 0.2209 0.2825 ------------------------------------------------------------------------------ 0.90 - 0.77 1028 1048 98.1 2.61 10.8 4.20 0.1840 0.1941 Inf - 0.77 2755 2781 99.1 4.53 53.1 12.68 0.0504 0.0450 Merged [A], lowest resolution = 6.87 Angstroms, 231 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008lsh002.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H14N1O1 Formula weight = 188.24 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.109, non-H atomic volume = 20.1 and following cell contents and analysis: C 48.00 76.56 % H 56.00 7.50 % N 4.00 7.44 % O 4.00 8.50 % F(000) = 404.0 Mo-K(alpha) radiation Mu (mm-1) = 0.07 ------------------------------------------------------------------------------- File P21c.ins set up as follows: TITL P21c in P2(1)/c CELL 0.71073 16.4165 9.6159 7.1985 90.000 97.315 90.000 ZERR 4.00 0.0006 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 48 56 4 4 TEMP 0.02 TREF HKLF 4 END 12597 Reflections written to new reflection file P21c.hkl -------------------------------------------------------------------------------