++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src1195 started at 14:44:29 on 02-Dec-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 30.859 6.011 14.385 90.00 100.78 90.00 26112 Reflections read from file 2008src1195.hkl; mean (I/sigma) = 10.12 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 13086 13086 0 13109 13086 17383 17409 26112 N (int>3sigma) = 0 9548 9548 0 9689 9548 13637 13609 20369 Mean intensity = 0.0 31.9 31.9 0.0 33.4 31.9 32.9 33.4 33.1 Mean int/sigma = 0.0 9.6 9.6 0.0 9.8 9.6 10.2 10.2 10.2 Lattice type: C chosen Volume: 2621.31 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.5000 -0.5000 0.0000 Unitcell: 6.011 14.385 15.720 79.42 78.98 90.00 Niggli form: a.a = 36.13 b.b = 206.94 c.c = 247.11 b.c = 41.51 a.c = 18.07 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 C-lattice R(sym) = 0.022 [ 2692] Cell: 30.859 6.011 14.385 90.00 100.78 90.00 Volume: 2621.31 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 13086 13086 0 13109 13086 17383 17409 26112 N (int>3sigma) = 0 9548 9548 0 9689 9548 13637 13609 20369 Mean intensity = 0.0 31.9 31.9 0.0 33.4 31.9 32.9 33.4 33.1 Mean int/sigma = 0.0 9.6 9.6 0.0 9.8 9.6 10.2 10.2 10.2 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.940 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 1463 N I>3s 4 0.1 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] C2/c # 15 centro 1 3696 0.022 2692 0.5 / 10.2 1.14 [B] Cc # 9 non-cen 1 566 0.022 2692 0.5 / 10.2 5.35 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src1195.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 166 176 94.3 8.69 78.3 42.20 0.0462 0.0262 2.15 - 1.70 170 171 99.4 10.02 73.9 45.78 0.0449 0.0218 1.70 - 1.45 181 181 100.0 10.40 41.8 42.74 0.0454 0.0200 1.45 - 1.30 196 196 100.0 10.34 58.6 47.19 0.0509 0.0182 1.30 - 1.20 174 174 100.0 10.52 38.1 38.12 0.0505 0.0250 1.20 - 1.10 278 279 99.6 10.55 31.5 36.40 0.0523 0.0219 1.10 - 1.00 359 359 100.0 10.42 19.5 27.85 0.0560 0.0254 1.00 - 0.95 265 265 100.0 8.61 20.9 24.05 0.0614 0.0328 0.95 - 0.90 300 300 100.0 7.76 19.0 22.40 0.0657 0.0359 0.90 - 0.85 363 363 100.0 6.02 15.0 16.70 0.0677 0.0458 0.85 - 0.80 491 491 100.0 4.53 12.3 13.39 0.0701 0.0529 0.80 - 0.77 357 368 97.0 3.87 10.4 10.64 0.0725 0.0688 ------------------------------------------------------------------------------ 0.90 - 0.77 1211 1222 99.1 4.77 12.6 13.57 0.0695 0.0543 Inf - 0.77 3300 3323 99.3 7.86 28.3 26.68 0.0524 0.0291 Merged [A], lowest resolution = 6.92 Angstroms, 1058 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src1195.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H12Cl10N6O2P6 Formula weight = 740.54 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.876, non-H atomic volume = 21.8 and following cell contents and analysis: C 24.00 9.73 % H 48.00 1.63 % N 24.00 11.35 % O 8.00 4.32 % P 24.00 25.09 % Cl 40.00 47.87 % F(000) = 1464.0 Mo-K(alpha) radiation Mu (mm-1) = 1.45 ------------------------------------------------------------------------------- File 2008src1195.ins set up as follows: TITL 2008src1195 in C2/c CELL 0.71073 30.8593 6.0109 14.3854 90.000 100.778 90.000 ZERR 4.00 0.0006 0.0001 0.0002 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O P CL UNIT 24 48 24 8 24 40 TEMP 0.05 TREF HKLF 4 END -------------------------------------------------------------------------------