++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009lsh001 started at 15:04:17 on 27-Feb-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.050 17.720 10.148 90.00 102.32 90.00 18229 Reflections read from file 2009lsh001.hkl; mean (I/sigma) = 10.91 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9125 9114 9129 9074 13684 12125 12151 18229 N (int>3sigma) = 0 6642 6531 6585 6485 9879 8857 8905 13295 Mean intensity = 0.0 18.7 18.2 17.1 18.3 18.0 18.7 18.8 18.6 Mean int/sigma = 0.0 10.9 10.8 10.8 10.6 10.8 11.1 11.0 11.0 Lattice type: P chosen Volume: 1414.23 ------------------------------------------------------------------------------- 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: 8.050 10.148 17.720 90.00 90.00 102.32 Niggli form: a.a = 64.80 b.b = 102.99 c.c = 314.01 b.c = 0.00 a.c = 0.00 a.b = -17.43 ------------------------------------------------------------------------------- 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) = 0.018 [ 2850] Cell: 8.050 17.720 10.148 90.00 102.32 90.00 Volume: 1414.23 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 9125 9114 9129 9074 13684 12125 12151 18229 N (int>3sigma) = 0 6642 6531 6585 6485 9879 8857 8905 13295 Mean intensity = 0.0 18.7 18.2 17.1 18.3 18.0 18.7 18.8 18.6 Mean int/sigma = 0.0 10.9 10.8 10.8 10.6 10.8 11.1 11.0 11.0 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.000 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 28 286 288 284 N I>3s 0 119 122 5 0.1 29.3 29.2 0.2 0.6 7.9 7.9 0.7 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)/n # 14 centro 1 19410 0.018 2850 0.7 / 7.9 1.49 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009lsh001.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 172 184 93.5 5.57 84.9 60.93 0.0218 0.0141 2.05 - 1.65 170 170 100.0 5.66 48.9 53.99 0.0230 0.0136 1.65 - 1.40 226 226 100.0 6.00 23.2 38.65 0.0293 0.0173 1.40 - 1.25 230 230 100.0 6.55 19.3 34.96 0.0332 0.0195 1.25 - 1.15 207 207 100.0 7.08 18.1 31.26 0.0348 0.0204 1.15 - 1.05 330 330 100.0 7.37 20.1 30.20 0.0348 0.0215 1.05 - 1.00 200 200 100.0 7.22 10.7 24.07 0.0510 0.0271 1.00 - 0.95 258 258 100.0 6.43 8.4 19.96 0.0584 0.0337 0.95 - 0.90 311 311 100.0 5.69 7.2 17.87 0.0688 0.0394 0.90 - 0.85 385 385 100.0 4.57 5.3 12.58 0.0897 0.0578 0.85 - 0.80 502 502 100.0 3.46 5.0 9.50 0.0887 0.0735 0.80 - 0.77 368 385 95.6 2.90 4.3 7.91 0.1035 0.0963 ------------------------------------------------------------------------------ 0.90 - 0.77 1255 1272 98.7 3.63 4.9 9.98 0.0921 0.0742 Inf - 0.77 3359 3388 99.1 5.38 16.6 24.09 0.0361 0.0250 Merged [A], lowest resolution = 6.61 Angstroms, 562 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009lsh001.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H14N2O1 Formula weight = 190.24 Tentative Z (number of formula units/cell) = 6.0 giving rho = 1.340, non-H atomic volume = 16.8 and following cell contents and analysis: C 66.00 69.44 % H 84.00 7.42 % N 12.00 14.73 % O 6.00 8.41 % F(000) = 612.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File 2009lsh001.ins set up as follows: TITL 2009lsh001 in P2(1)/n CELL 0.71073 8.0497 17.7203 10.1483 90.000 102.323 90.000 ZERR 6.00 0.0002 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 66 84 12 6 TEMP 0.6 TREF HKLF 4 END -------------------------------------------------------------------------------