++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0014 started at 17:40:55 on 01-Oct-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.423 14.285 22.759 90.00 90.00 90.00 13049 Reflections read from file 2007may0014.hkl; mean (I/sigma) = 3.25 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6462 6459 6515 6557 9718 8682 8685 13049 N (int>3sigma) = 0 2176 1683 2169 2284 3014 2974 2993 4488 Mean intensity = 0.0 87.9 55.9 99.6 105.2 81.2 99.9 101.0 97.9 Mean int/sigma = 0.0 3.4 2.6 3.5 3.5 3.1 3.5 3.5 3.5 Lattice type: P chosen Volume: 1762.92 ------------------------------------------------------------------------------- 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: 5.423 14.285 22.759 90.00 90.00 90.00 Niggli form: a.a = 29.40 b.b = 204.05 c.c = 517.99 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) = 0.141 [ 4408] Cell: 5.423 14.285 22.759 90.00 90.00 90.00 Volume: 1762.92 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.113 [ 2792] Cell: 5.423 14.285 22.759 90.00 90.00 90.00 Volume: 1762.92 Matrix: 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.114 [ 2510] Cell: 14.285 5.423 22.759 90.00 90.00 90.00 Volume: 1762.92 Matrix: 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.107 [ 2769] Cell: 5.423 22.759 14.285 90.00 90.00 90.00 Volume: 1762.92 Matrix:-1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6462 6459 6515 6557 9718 8714 8717 13049 N (int>3sigma) = 0 2176 1683 2169 2284 3014 2984 2985 4488 Mean intensity = 0.0 87.9 55.9 99.6 105.2 81.2 98.5 98.5 97.9 Mean int/sigma = 0.0 3.4 2.6 3.5 3.5 3.1 3.5 3.5 3.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.901 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 21 254 246 258 N I>3s 1 1 55 54 11.7 9.8 55.2 53.0 1.0 0.7 2.7 2.6 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)/c # 14 centro 4 19410 0.113 2792 1.0 / 2.6 5.71 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0014.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 206 213 96.7 5.27 394.9 17.39 0.0430 0.0322 2.15 - 1.70 201 201 100.0 5.51 146.3 12.97 0.0921 0.0531 1.70 - 1.45 244 244 100.0 5.45 101.7 10.78 0.1128 0.0657 1.45 - 1.30 244 245 99.6 4.67 62.8 7.57 0.1796 0.1056 1.30 - 1.20 240 242 99.2 4.29 64.8 6.89 0.1700 0.1127 1.20 - 1.10 318 318 100.0 4.28 66.5 7.51 0.1722 0.1131 1.10 - 1.05 227 228 99.6 3.83 38.4 4.71 0.2651 0.1839 1.05 - 1.00 266 267 99.6 3.43 36.2 3.85 0.2855 0.2239 1.00 - 0.95 309 315 98.1 2.86 25.1 2.84 0.4033 0.3620 0.95 - 0.90 351 363 96.7 2.47 21.9 2.05 0.4704 0.4648 0.90 - 0.85 475 515 92.2 1.79 22.6 1.77 0.5208 0.5799 0.85 - 0.80 518 610 84.9 1.45 17.6 1.16 0.7163 0.8629 0.80 - 0.77 372 508 73.2 1.09 13.6 0.75 1.2730 1.2734 ------------------------------------------------------------------------------ 0.90 - 0.77 1365 1633 83.6 1.45 18.3 1.26 0.6831 0.8243 Inf - 0.77 3971 4269 93.0 3.06 62.0 5.07 0.1259 0.1716 Merged [A], lowest resolution = 6.81 Angstroms, 134 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0014.hkl -------------------------------------------------------------------------------