++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src1017 started at 09:19:19 on 06-Oct-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.607 10.711 10.778 83.06 64.19 88.75 15729 Reflections read from file 2008src1017.hkl; mean (I/sigma) = 3.57 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 7889 7884 7831 7884 11802 10515 10487 15729 N (int>3sigma) = 0 3183 3171 3116 3226 4735 4029 4278 6371 Mean intensity = 0.0 187.8 200.6 191.6 187.8 193.4 177.3 201.3 193.5 Mean int/sigma = 0.0 3.8 3.7 3.7 3.7 3.7 3.5 3.7 3.7 Lattice type: P chosen Volume: 1093.62 ------------------------------------------------------------------------------- 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: 10.607 10.711 10.778 83.06 64.19 88.75 Niggli form: a.a = 112.51 b.b = 114.72 c.c = 116.17 b.c = 13.95 a.c = 49.77 a.b = 2.48 ------------------------------------------------------------------------------- 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: 10.607 10.711 10.778 83.06 64.19 88.75 Volume: 1093.62 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 7889 7884 7831 7884 11802 10515 10487 15729 N (int>3sigma) = 0 3183 3171 3116 3226 4735 4029 4278 6371 Mean intensity = 0.0 187.8 200.6 191.6 187.8 193.4 177.3 201.3 193.5 Mean int/sigma = 0.0 3.8 3.7 3.7 3.7 3.7 3.5 3.7 3.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.875 [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 / 3.7 3.56 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 3.7 4.77 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src1017.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 258 267 96.6 5.46 715.8 20.69 0.0630 0.0349 2.05 - 1.60 294 294 100.0 5.32 300.2 14.62 0.1011 0.0511 1.60 - 1.40 271 272 99.6 5.28 247.7 12.82 0.1219 0.0611 1.40 - 1.25 342 342 100.0 4.59 186.1 9.59 0.1577 0.0835 1.25 - 1.15 327 328 99.7 3.79 130.0 7.16 0.1936 0.1174 1.15 - 1.05 472 475 99.4 3.46 95.0 5.31 0.2715 0.1634 1.05 - 1.00 314 317 99.1 3.16 85.1 4.65 0.2948 0.2018 1.00 - 0.95 371 377 98.4 2.71 70.8 3.40 0.3866 0.3068 0.95 - 0.90 442 457 96.7 2.34 69.0 2.96 0.3908 0.3524 0.90 - 0.85 602 616 97.7 2.16 54.4 2.11 0.5379 0.5040 0.85 - 0.80 712 735 96.9 2.01 53.3 1.89 0.5716 0.5453 0.80 - 0.76 532 698 76.2 1.31 39.6 1.27 0.8045 0.7875 ------------------------------------------------------------------------------ 0.90 - 0.76 1846 2049 90.1 1.81 49.7 1.78 0.5934 0.5862 Inf - 0.76 4937 5178 95.3 3.04 134.9 5.78 0.1523 0.1661 Merged [A], lowest resolution = 6.98 Angstroms, 131 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src1017.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10H22N2O2Si2 Formula weight = 258.48 Tentative Z (number of formula units/cell) = 2.0 giving rho = 0.785, non-H atomic volume = 34.2 and following cell contents and analysis: C 20.00 46.46 % H 44.00 8.58 % N 4.00 10.84 % O 4.00 12.38 % Si 4.00 21.74 % F(000) = 280.0 Mo-K(alpha) radiation Mu (mm-1) = 0.16 ------------------------------------------------------------------------------- File 2008src1017.ins set up as follows: TITL 2008src1017 in P-1 CELL 0.71073 10.6069 10.7107 10.7782 83.058 64.192 88.751 ZERR 2.00 0.0012 0.0013 0.0015 0.007 0.006 0.009 LATT 1 SFAC C H N O SI UNIT 20 44 4 4 4 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------