++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007jmw0011 started at 10:32:47 on 26-Apr-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.396 4.827 10.970 90.00 105.00 90.00 6107 Reflections read from file 2007jmw0011.hkl; mean (I/sigma) = 7.35 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3042 3051 3037 3086 4565 4068 4075 6107 N (int>3sigma) = 0 2263 2271 2214 2256 3374 2989 3042 4527 Mean intensity = 0.0 258.4 257.5 249.9 274.7 255.3 263.9 258.5 266.1 Mean int/sigma = 0.0 7.4 7.4 7.3 7.4 7.4 7.4 7.4 7.4 Lattice type: P chosen Volume: 480.54 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 4.827 9.396 10.970 105.00 90.00 90.00 Niggli form: a.a = 23.30 b.b = 88.28 c.c = 120.35 b.c = -26.68 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. MONOCLINIC P-lattice R(sym) = 0.032 [ 857] Cell: 9.396 4.827 10.970 90.00 105.00 90.00 Volume: 480.54 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 3042 3051 3037 3086 4565 4068 4075 6107 N (int>3sigma) = 0 2263 2271 2214 2256 3374 2989 3042 4527 Mean intensity = 0.0 258.4 257.5 249.9 274.7 255.3 263.9 258.5 266.1 Mean int/sigma = 0.0 7.4 7.4 7.3 7.4 7.4 7.4 7.4 7.4 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.773 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 7 448 455 455 N I>3s 0 305 315 304 11.0 289.9 322.7 281.8 1.0 7.3 7.6 7.3 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) # 4 chiral 1 3543 0.032 857 1.0 / 7.3 1.53 [B] P2(1)/m # 11 centro 1 402 0.032 857 1.0 / 7.3 5.42 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007jmw0011.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 63 66 95.5 6.36 1347.1 35.41 0.0261 0.0236 2.15 - 1.70 63 63 100.0 7.54 441.0 33.18 0.0417 0.0238 1.70 - 1.45 76 76 100.0 7.50 327.8 28.30 0.0502 0.0286 1.45 - 1.30 70 70 100.0 7.11 184.7 22.15 0.0764 0.0351 1.30 - 1.20 64 64 100.0 7.28 187.9 22.45 0.0788 0.0365 1.20 - 1.10 109 109 100.0 6.63 177.5 19.98 0.0827 0.0399 1.10 - 1.00 133 133 100.0 5.33 130.4 15.99 0.0866 0.0510 1.00 - 0.95 87 88 98.9 4.76 71.4 10.60 0.1297 0.0742 0.95 - 0.90 119 119 100.0 4.30 81.4 9.92 0.1301 0.0802 0.90 - 0.85 140 140 100.0 3.41 59.2 6.63 0.1642 0.1251 0.85 - 0.80 175 177 98.9 2.86 40.6 4.64 0.2070 0.1949 0.80 - 0.77 133 136 97.8 2.43 32.2 3.46 0.2583 0.2554 ------------------------------------------------------------------------------ 0.90 - 0.77 448 453 98.9 2.90 43.9 4.91 0.1966 0.1787 Inf - 0.77 1232 1241 99.3 4.92 190.6 14.67 0.0569 0.0455 Merged [A], lowest resolution = 6.15 Angstroms, 128 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007jmw0011.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H10N4 Formula weight = 174.21 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.204, non-H atomic volume = 18.5 and following cell contents and analysis: C 18.00 62.05 % H 20.00 5.79 % N 8.00 32.17 % F(000) = 184.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007jmw0011.ins set up as follows: TITL 2007jmw0011 in P2(1) CELL 0.71073 9.3955 4.8267 10.9702 90.000 104.999 90.000 ZERR 2.00 0.0005 0.0002 0.0005 0.000 0.003 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N UNIT 18 20 8 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------