++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw0003 started at 10:54:27 on 27-Feb-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 4.316 12.701 16.516 90.00 90.00 90.00 10824 Reflections read from file 2007jmw0003.hkl; mean (I/sigma) = 8.27 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5395 5429 5388 5402 8106 7213 7218 10824 N (int>3sigma) = 0 3778 3510 3548 3502 5418 4958 4956 7422 Mean intensity = 0.0 255.9 256.9 285.1 298.0 265.9 291.2 290.9 291.7 Mean int/sigma = 0.0 8.4 7.9 8.1 7.8 8.1 8.3 8.3 8.3 Lattice type: P chosen Volume: 905.47 ------------------------------------------------------------------------------- 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: 4.316 12.701 16.516 90.00 90.00 90.00 Niggli form: a.a = 18.63 b.b = 161.32 c.c = 272.77 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) = 0.037 [ 2867] Cell: 4.316 12.701 16.516 90.00 90.00 90.00 Volume: 905.47 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 5395 5429 5388 5402 8106 7213 7218 10824 N (int>3sigma) = 0 3778 3510 3548 3502 5418 4958 4956 7422 Mean intensity = 0.0 255.9 256.9 285.1 298.0 265.9 291.2 290.9 291.7 Mean int/sigma = 0.0 8.4 7.9 8.1 7.8 8.1 8.3 8.3 8.3 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.784 [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 666 685 673 14 305 314 305 25 254 240 246 26 N I>3s 422 424 426 0 134 134 0 0 107 107 0 0 348.3 389.2 348.6 1.5 613.7 596.2 2.5 2.4 321.2 340.0 2.2 2.5 9.7 10.1 9.6 0.4 6.7 6.5 0.4 0.5 5.5 5.8 0.4 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] Pnnm # 58 centro 3 61 0.037 2867 0.5 / 5.5 6.94 [B] Pnn2 # 34 non-cen 3 21 0.037 2867 0.5 / 5.5 6.73 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007jmw0003.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.20 66 70 94.3 12.20 1435.6 61.25 0.0280 0.0119 2.20 - 1.75 67 67 100.0 15.19 474.0 54.37 0.0402 0.0137 1.75 - 1.45 82 82 100.0 11.83 359.9 45.30 0.0428 0.0178 1.45 - 1.30 83 83 100.0 11.16 183.6 31.24 0.0703 0.0252 1.30 - 1.20 74 74 100.0 10.64 209.2 30.74 0.0586 0.0249 1.20 - 1.10 90 90 100.0 8.81 225.6 28.66 0.0582 0.0287 1.10 - 1.05 68 68 100.0 8.16 206.9 20.98 0.0678 0.0352 1.05 - 1.00 86 86 100.0 7.80 99.1 16.05 0.1014 0.0472 1.00 - 0.95 91 91 100.0 7.58 113.5 16.63 0.1020 0.0491 0.95 - 0.90 107 107 100.0 7.18 81.3 12.73 0.1379 0.0651 0.90 - 0.85 139 139 100.0 6.55 55.2 8.83 0.1772 0.0988 0.85 - 0.80 188 188 100.0 6.19 50.5 7.09 0.2206 0.1178 0.80 - 0.77 134 137 97.8 5.25 40.1 5.09 0.2934 0.1781 ------------------------------------------------------------------------------ 0.90 - 0.77 461 464 99.4 6.02 48.9 7.03 0.2192 0.1257 Inf - 0.77 1275 1282 99.5 8.44 212.7 21.78 0.0522 0.0304 Merged [A], lowest resolution = 6.92 Angstroms, 450 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007jmw0003.hkl ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H11N3O Formula weight = 189.22 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.388, non-H atomic volume = 16.2 and following cell contents and analysis: C 40.00 63.47 % H 44.00 5.86 % N 12.00 22.21 % O 4.00 8.46 % F(000) = 400.0 Mo-K(alpha) radiation Mu (mm-1) = 0.09 ------------------------------------------------------------------------------- File test.ins set up as follows: TITL test in Pnn2 CELL 0.71073 12.7013 16.5159 4.3164 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0006 0.0001 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, Z SYMM 0.5+X, 0.5-Y, 0.5+Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O UNIT 40 44 12 4 TEMP 0.05 TREF HKLF 4 END 10824 Reflections written to new reflection file test.hkl -------------------------------------------------------------------------------