++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007src0866 started at 18:29:37 on 10-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.515 11.458 6.851 90.00 111.60 90.00 6221 Reflections read from file 2007src0866.hkl; mean (I/sigma) = 11.50 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3123 3104 3103 3102 4665 4153 4173 6221 N (int>3sigma) = 0 2794 2817 2775 2835 4193 3733 3739 5584 Mean intensity = 0.0 91.8 83.6 84.9 85.2 86.8 82.8 87.5 85.8 Mean int/sigma = 0.0 11.6 11.6 11.5 11.7 11.6 11.5 11.5 11.5 Lattice type: P chosen Volume: 475.50 ------------------------------------------------------------------------------- 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: 6.515 6.851 11.458 90.00 90.00 111.60 Niggli form: a.a = 42.44 b.b = 46.94 c.c = 131.29 b.c = 0.00 a.c = 0.00 a.b = -16.43 ------------------------------------------------------------------------------- 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) = 0.020 [ 900] Cell: 6.515 11.458 6.851 90.00 111.60 90.00 Volume: 475.50 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 3123 3104 3103 3102 4665 4153 4173 6221 N (int>3sigma) = 0 2794 2817 2775 2835 4193 3733 3739 5584 Mean intensity = 0.0 91.8 83.6 84.9 85.2 86.8 82.8 87.5 85.8 Mean int/sigma = 0.0 11.6 11.6 11.5 11.7 11.6 11.5 11.5 11.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.718 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 22 158 160 156 N I>3s 0 141 142 149 0.4 109.8 142.2 100.2 0.6 13.4 13.9 13.8 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 0.020 900 0.6 / 11.5 0.94 [B] P2(1)/m # 11 centro 1 402 0.020 900 0.6 / 11.5 7.38 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src0866.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 62 65 95.4 5.92 196.1 39.76 0.0264 0.0258 2.10 - 1.65 59 60 98.3 6.98 223.6 51.31 0.0234 0.0178 1.65 - 1.45 59 59 100.0 7.14 144.3 48.71 0.0274 0.0175 1.45 - 1.30 65 65 100.0 7.28 126.2 43.05 0.0298 0.0201 1.30 - 1.20 67 67 100.0 7.10 72.2 36.57 0.0396 0.0237 1.20 - 1.10 87 87 100.0 7.09 73.9 31.46 0.0426 0.0279 1.10 - 1.05 61 61 100.0 7.15 66.4 29.01 0.0425 0.0329 1.05 - 1.00 73 73 100.0 7.07 63.3 26.60 0.0481 0.0332 1.00 - 0.95 81 81 100.0 5.91 54.6 22.04 0.0543 0.0390 0.95 - 0.90 118 118 100.0 5.15 52.8 19.37 0.0593 0.0532 0.90 - 0.85 126 126 100.0 4.20 39.8 14.17 0.0720 0.0584 0.85 - 0.80 170 170 100.0 3.04 32.0 11.58 0.0773 0.0762 0.80 - 0.77 122 122 100.0 2.83 20.7 9.53 0.0897 0.0899 ------------------------------------------------------------------------------ 0.90 - 0.77 418 418 100.0 3.33 31.0 11.76 0.0770 0.0720 Inf - 0.77 1150 1154 99.7 5.39 74.5 25.26 0.0382 0.0336 Merged [A], lowest resolution = 6.37 Angstroms, 248 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src0866.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12 H8 N2 Fe1 Formula weight = 236.05 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.649, non-H atomic volume = 15.8 and following cell contents and analysis: C 24.00 61.05 % H 16.00 3.42 % N 4.00 11.87 % Fe 2.00 23.66 % F(000) = 240.0 Mo-K(alpha) radiation Mu (mm-1) = 1.54 ------------------------------------------------------------------------------- File 2007src0866.ins set up as follows: TITL 2007src0866 in P2(1)/m CELL 0.71073 6.5148 11.4581 6.8511 90.000 111.601 90.000 ZERR 2.00 0.0003 0.0005 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, -Z SFAC C H N FE UNIT 24 16 4 2 TEMP 0.2 TREF HKLF 4 END -------------------------------------------------------------------------------