++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0940 started at 00:03:42 on 25-Sep-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.231 9.402 9.535 119.10 96.71 98.83 12298 Reflections read from file 2008src0940.hkl; mean (I/sigma) = 7.71 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6124 6137 6161 6151 9211 8199 8188 12298 N (int>3sigma) = 0 4267 4327 4318 4334 6456 5724 5688 8592 Mean intensity = 0.0 21.2 19.1 21.0 21.3 20.5 21.4 18.9 21.0 Mean int/sigma = 0.0 7.7 7.7 7.9 7.8 7.8 7.8 7.7 7.8 Lattice type: P chosen Volume: 545.76 ------------------------------------------------------------------------------- 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: 7.231 9.402 9.535 119.10 96.71 98.83 Niggli form: a.a = 52.28 b.b = 88.40 c.c = 90.92 b.c = -43.60 a.c = -8.06 a.b = -10.44 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 7.231 9.402 9.535 119.10 96.71 98.83 Volume: 545.76 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 6124 6137 6161 6151 9211 8199 8188 12298 N (int>3sigma) = 0 4267 4327 4318 4334 6456 5724 5688 8592 Mean intensity = 0.0 21.2 19.1 21.0 21.3 20.5 21.4 18.9 21.0 Mean int/sigma = 0.0 7.7 7.7 7.9 7.8 7.8 7.8 7.7 7.8 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.968 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absences not required for triclinic 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] P-1 # 2 centro 1 8646 0.000 0 0.0 / 7.8 1.30 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 7.8 6.83 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0940.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 131 134 97.8 6.51 88.2 37.88 0.0435 0.0240 2.05 - 1.60 140 140 100.0 6.73 49.0 33.05 0.0440 0.0242 1.60 - 1.40 135 135 100.0 6.57 28.4 29.52 0.0458 0.0259 1.40 - 1.25 176 176 100.0 6.59 24.8 26.38 0.0499 0.0282 1.25 - 1.15 167 167 100.0 6.49 20.3 24.19 0.0540 0.0301 1.15 - 1.05 226 226 100.0 6.48 12.5 19.27 0.0676 0.0362 1.05 - 1.00 171 172 99.4 6.16 8.0 15.19 0.0937 0.0461 1.00 - 0.95 185 185 100.0 5.40 7.9 13.68 0.0965 0.0537 0.95 - 0.90 238 238 100.0 4.47 7.4 11.11 0.1032 0.0649 0.90 - 0.85 285 285 100.0 3.60 5.4 8.02 0.1345 0.0944 0.85 - 0.80 363 364 99.7 2.75 4.2 5.67 0.1469 0.1412 0.80 - 0.77 305 336 90.8 2.20 3.1 3.80 0.2149 0.2272 ------------------------------------------------------------------------------ 0.90 - 0.77 953 985 96.8 2.81 4.2 5.77 0.1533 0.1434 Inf - 0.77 2522 2558 98.6 4.81 16.4 15.82 0.0571 0.0410 Merged [A], lowest resolution = 6.97 Angstroms, 394 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0940.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H13Cl2SiNO Formula weight = 250.19 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.522, non-H atomic volume = 19.5 and following cell contents and analysis: C 18.00 43.20 % H 26.00 5.24 % N 2.00 5.60 % O 2.00 6.40 % Si 2.00 11.23 % Cl 4.00 28.34 % F(000) = 260.0 Mo-K(alpha) radiation Mu (mm-1) = 0.67 ------------------------------------------------------------------------------- File 2008src0940.ins set up as follows: TITL 2008src0940 in P-1 CELL 0.71073 7.2306 9.4023 9.5351 119.096 96.715 98.833 ZERR 2.00 0.0005 0.0008 0.0008 0.004 0.005 0.005 LATT 1 SFAC C H N O SI CL UNIT 18 26 2 2 2 4 TEMP 0.08 TREF HKLF 4 END -------------------------------------------------------------------------------