+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2007/1 for Windows + + Copyright(C) 2007 Bruker-AXS All Rights Reserved + + 2007src1544 started at 14:54:26 on 27-Nov-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.496 19.054 13.927 90.00 104.77 90.00 30125 Reflections read from file 2007src1544.hkl; mean (I/sigma) = 12.21 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 15092 15072 15028 15064 22596 20066 20059 30125 N (int>3sigma) = 0 12206 11806 12056 12073 18034 16252 16240 24344 Mean intensity = 0.0 43.7 45.3 44.0 45.4 44.4 43.8 43.4 44.0 Mean int/sigma = 0.0 12.2 12.0 12.2 12.3 12.1 12.2 12.3 12.2 Lattice type: P chosen Volume: 2180.05 ------------------------------------------------------------------------------- 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: 8.496 13.927 19.054 90.00 90.00 104.77 Niggli form: a.a = 72.18 b.b = 193.97 c.c = 363.07 b.c = 0.00 a.c = 0.00 a.b = -30.17 ------------------------------------------------------------------------------- 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) = 0.019 [ 4727] Cell: 8.496 19.054 13.927 90.00 104.77 90.00 Volume: 2180.05 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 15092 15072 15028 15064 22596 20066 20059 30125 N (int>3sigma) = 0 12206 11806 12056 12073 18034 16252 16240 24344 Mean intensity = 0.0 43.7 45.3 44.0 45.4 44.4 43.8 43.4 44.0 Mean int/sigma = 0.0 12.2 12.0 12.2 12.3 12.1 12.2 12.3 12.2 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.928 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 27 428 432 434 N I>3s 0 209 210 5 0.3 59.9 59.4 0.3 0.8 8.9 8.9 0.7 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)/n # 14 centro 1 19410 0.019 4727 0.8 / 8.9 1.38 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1544.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.10 259 275 94.2 6.35 137.1 50.25 0.0236 0.0186 2.10 - 1.67 265 265 100.0 7.72 95.2 58.52 0.0245 0.0135 1.67 - 1.46 258 258 100.0 7.79 64.1 52.45 0.0273 0.0140 1.46 - 1.32 281 281 100.0 7.80 59.7 47.14 0.0297 0.0157 1.32 - 1.22 277 277 100.0 7.81 42.8 39.90 0.0352 0.0176 1.22 - 1.15 264 264 100.0 7.80 48.6 38.92 0.0347 0.0193 1.15 - 1.09 274 274 100.0 7.77 37.6 32.67 0.0391 0.0217 1.09 - 1.04 286 286 100.0 7.67 33.4 29.61 0.0410 0.0241 1.04 - 1.00 274 274 100.0 7.35 36.5 28.86 0.0403 0.0254 1.00 - 0.96 307 307 100.0 6.24 26.1 23.37 0.0458 0.0315 0.96 - 0.93 294 294 100.0 5.87 22.1 20.79 0.0532 0.0341 0.93 - 0.90 308 308 100.0 5.31 20.6 17.84 0.0570 0.0396 0.90 - 0.87 356 356 100.0 4.43 19.4 16.24 0.0649 0.0453 0.87 - 0.85 272 272 100.0 3.89 17.0 14.34 0.0682 0.0539 0.85 - 0.83 288 288 100.0 3.51 14.2 11.61 0.0705 0.0615 0.83 - 0.81 334 334 100.0 3.13 14.8 11.27 0.0627 0.0658 0.81 - 0.79 354 354 100.0 2.99 13.7 9.83 0.0707 0.0766 0.79 - 0.77 194 218 89.0 2.50 13.3 9.23 0.0718 0.0812 ------------------------------------------------------------------------------ 0.87 - 0.77 1575 1599 98.5 3.29 14.9 11.58 0.0682 0.0651 Inf - 0.77 5145 5185 99.2 5.81 38.4 27.75 0.0351 0.0259 Merged [A], lowest resolution = 6.73 Angstroms, 1046 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1544.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C23H30AgBrN2 Formula weight = 522.27 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.591, non-H atomic volume = 20.2 and following cell contents and analysis: C 92.00 52.89 % H 120.00 5.79 % N 8.00 5.36 % Br 4.00 15.30 % Ag 4.00 20.65 % F(000) = 1056.0 Mo-K(alpha) radiation Mu (mm-1) = 2.77 ------------------------------------------------------------------------------- File 2007src1544.ins set up as follows: TITL 2007src1544 in P2(1)/n CELL 0.71073 8.4959 19.0544 13.9272 90.000 104.775 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N BR AG UNIT 92 120 8 4 4 TEMP 0.1 TREF HKLF 4 END 30125 Reflections written to new reflection file 2007src1544.hkl -------------------------------------------------------------------------------