+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + cu_UDel2_0m started at 11:49:45 on 26-Jan-2011 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.427 5.040 21.781 90.00 98.07 90.00 3923 Reflections read from file cu_UDel2_0m.hkl; mean (I/sigma) = 6.01 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 1955 1947 1942 1973 2922 2614 2617 3923 N (int>3sigma) = 0 1231 1102 1239 1178 1786 1638 1653 2491 Mean intensity = 0.0 21.2 14.1 18.2 19.5 17.9 19.0 19.9 19.9 Mean int/sigma = 0.0 6.0 5.4 6.1 5.7 5.8 6.0 6.1 6.1 Lattice type: P chosen Volume: 589.86 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 Unitcell: 5.040 5.427 21.695 83.73 90.00 90.00 Niggli form: a.a = 25.40 b.b = 29.45 c.c = 470.69 b.c = 12.85 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 = 0.916 deg. ORTHORHOMBIC C-lattice R(sym) = 0.634 [ 1120] Cell: 5.427 43.137 5.040 90.00 90.00 90.92 Volume: 1179.71 Matrix:-1.0000 0.0000 0.0000 -1.0000 0.0000 -2.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.029 [ 654] Cell: 5.427 5.040 21.695 90.00 96.27 90.00 Volume: 589.86 Matrix:-1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.916 deg. MONOCLINIC C-lattice R(sym) = 0.645 [ 785] Cell: 5.427 43.137 5.040 90.00 90.00 90.92 Volume: 1179.71 Matrix: 1.0000 0.0000 0.0000 1.0000 0.0000 2.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.916 deg. MONOCLINIC C-lattice R(sym) = 0.775 [ 634] Cell: 43.137 5.427 5.040 90.00 90.00 89.08 Volume: 1179.71 Matrix: 1.0000 0.0000 2.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 Option B selected ------------------------------------------------------------------------------- Input space group symbol: P2(1)/n Number: 14 centrosymmetric CSD frequency: 13 R(sym) = 0.029 654 reflections merged Systematic absence exceptions: -21- -a- -c- -n- N 9 212 211 211 N I>3s 5 84 9 83 3.1 23.1 0.4 23.3 3.7 4.2 0.8 4.3 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -1.0000 Unitcell: 5.040 5.427 21.695 83.73 90.00 90.00 Niggli form: a.a = 25.40 b.b = 29.45 c.c = 470.69 b.c = 12.85 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 = 0.916 deg. ORTHORHOMBIC C-lattice R(sym) = 0.634 [ 1120] Cell: 5.427 43.137 5.040 90.00 90.00 90.92 Volume: 1179.71 Matrix:-1.0000 0.0000 0.0000 -1.0000 0.0000 -2.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.029 [ 654] Cell: 5.427 5.040 21.695 90.00 96.27 90.00 Volume: 589.86 Matrix:-1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.916 deg. MONOCLINIC C-lattice R(sym) = 0.645 [ 785] Cell: 5.427 43.137 5.040 90.00 90.00 90.92 Volume: 1179.71 Matrix: 1.0000 0.0000 0.0000 1.0000 0.0000 2.0000 0.0000 -1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.916 deg. MONOCLINIC C-lattice R(sym) = 0.775 [ 634] Cell: 43.137 5.427 5.040 90.00 90.00 89.08 Volume: 1179.71 Matrix: 1.0000 0.0000 2.0000 -1.0000 0.0000 0.0000 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 1973 1951 1942 1955 2933 2634 2627 3923 N (int>3sigma) = 0 1178 1269 1239 1231 1843 1657 1664 2491 Mean intensity = 0.0 19.5 19.7 18.2 21.2 19.2 18.8 20.3 19.9 Mean int/sigma = 0.0 5.7 6.2 6.1 6.0 6.0 6.0 6.1 6.1 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.984 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 9 212 211 211 N I>3s 5 84 9 83 3.1 23.1 0.4 23.3 3.7 4.2 0.8 4.3 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/c # 13 centro 1 292 0.029 654 0.8 / 3.7 3.74 [B] Pc # 7 non-cen 1 226 0.029 654 0.8 / 3.7 9.98 Option [A] chosen ------------------------------------------------------------------------------- Input space group symbol: P2(1)/c Number: 14 centrosymmetric CSD frequency: 12 R(sym) = 0.029 654 reflections merged Systematic absence exceptions: -21- -a- -c- -n- N 9 212 211 211 N I>3s 5 84 9 83 3.1 23.1 0.4 23.3 3.7 4.2 0.8 4.3 ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 cu_UDel2_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.41 57 58 98.3 3.86 122.4 16.36 0.0408 0.0473 2.41 - 1.90 57 57 100.0 4.33 37.6 18.16 0.0422 0.0385 1.90 - 1.66 58 59 98.3 3.76 35.4 18.62 0.0512 0.0480 1.66 - 1.49 57 57 100.0 4.30 24.2 16.57 0.0473 0.0429 1.49 - 1.38 59 60 98.3 3.58 10.0 13.61 0.0845 0.0593 1.38 - 1.27 61 75 81.3 2.21 7.7 8.10 0.0989 0.0871 1.27 - 1.20 65 68 95.6 3.78 8.9 11.38 0.1020 0.0643 1.20 - 1.15 58 58 100.0 3.83 12.0 12.00 0.0612 0.0551 1.15 - 1.09 73 77 94.8 4.47 11.2 11.10 0.0685 0.0529 1.09 - 1.05 63 65 96.9 3.69 12.1 12.08 0.0623 0.0549 1.05 - 1.01 78 79 98.7 4.28 4.9 9.52 0.1021 0.0791 1.01 - 0.98 72 74 97.3 3.64 5.2 6.94 0.0870 0.0915 0.98 - 0.95 63 63 100.0 3.37 5.8 6.84 0.0734 0.0808 0.95 - 0.92 78 79 98.7 3.18 3.1 6.56 0.1408 0.1218 0.92 - 0.90 59 69 85.5 2.33 3.1 6.72 0.1037 0.1196 0.90 - 0.88 59 70 84.3 2.06 4.0 7.33 0.1036 0.1053 0.88 - 0.86 57 69 82.6 1.64 2.4 5.07 0.0929 0.1404 0.86 - 0.83 36 91 39.6 0.58 2.4 5.26 0.1056 0.1424 ------------------------------------------------------------------------------ 0.93 - 0.83 268 356 75.3 1.85 2.9 6.17 0.1203 0.1239 Inf - 0.83 1110 1228 90.4 3.19 16.6 10.62 0.0544 0.0546 Merged [A], lowest resolution = 10.78 Angstroms, 115 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 cu_UDel2_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C7H5O2 Formula weight = 121.11 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.364, non-H atomic volume = 16.4 and following cell contents and analysis: C 28.00 69.42 % H 20.00 4.16 % O 8.00 26.42 % F(000) = 252.0 Cu-K(alpha) radiation Mu (mm-1) = 0.84 ------------------------------------------------------------------------------- File UDel2.ins set up as follows: TITL UDel2 in P2(1)/c CELL 1.54178 5.4266 5.0403 21.6954 90.000 96.268 90.000 ZERR 4.00 0.0011 0.0010 0.0056 0.000 0.016 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 28 20 8 TEMP -173.150 SIZE 0.022 0.042 0.255 TREF HKLF 4 END 3923 Reflections written to new reflection file UDel2.hkl -------------------------------------------------------------------------------