++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007src0237r started at 11:24:32 on 21-Jun-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.723 10.240 20.153 90.00 92.71 90.00 40002 Reflections read from file 2007src0237r.hkl; mean (I/sigma) = 13.49 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 19913 19959 19968 20080 29920 26672 26662 40002 N (int>3sigma) = 0 16007 16742 16575 16694 24662 22234 22313 33445 Mean intensity = 0.0 309.0 373.5 367.9 336.3 350.2 368.7 368.0 367.9 Mean int/sigma = 0.0 12.8 13.5 13.5 13.4 13.3 13.6 13.6 13.5 Lattice type: P chosen Volume: 2210.26 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 10.240 10.723 20.153 92.71 90.00 90.00 Niggli form: a.a = 104.85 b.b = 114.98 c.c = 406.14 b.c = -10.23 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. MONOCLINIC P-lattice R(sym) = 0.016 [ 4734] Cell: 10.723 10.240 20.153 90.00 92.71 90.00 Volume: 2210.26 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 19913 19959 19968 20080 29920 26672 26662 40002 N (int>3sigma) = 0 16007 16742 16575 16694 24662 22234 22313 33445 Mean intensity = 0.0 309.0 373.5 367.9 336.3 350.2 368.7 368.0 367.9 Mean int/sigma = 0.0 12.8 13.5 13.5 13.4 13.3 13.6 13.6 13.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.931 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 24 1222 1155 1209 N I>3s 0 576 12 572 3.3 356.2 1.4 360.0 0.9 8.7 0.6 8.8 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 1 19410 0.016 4734 0.9 / 8.7 1.37 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src0237r.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 287 306 93.8 12.13 1341.1 67.95 0.0286 0.0172 2.05 - 1.65 276 276 100.0 14.00 644.6 70.41 0.0305 0.0116 1.65 - 1.40 354 354 100.0 11.64 519.1 59.59 0.0300 0.0130 1.40 - 1.25 357 357 100.0 9.78 396.2 51.06 0.0298 0.0144 1.25 - 1.15 359 359 100.0 8.86 290.0 43.96 0.0344 0.0165 1.15 - 1.05 506 506 100.0 8.23 240.0 37.62 0.0374 0.0187 1.05 - 1.00 338 338 100.0 6.74 179.8 30.26 0.0419 0.0227 1.00 - 0.95 401 401 100.0 6.27 170.3 27.86 0.0458 0.0262 0.95 - 0.90 495 495 100.0 5.93 139.2 23.71 0.0510 0.0294 0.90 - 0.85 623 623 100.0 5.39 111.4 18.95 0.0582 0.0374 0.85 - 0.80 781 781 100.0 4.94 88.2 15.30 0.0643 0.0452 0.80 - 0.77 561 566 99.1 4.46 77.6 13.03 0.0708 0.0535 ------------------------------------------------------------------------------ 0.90 - 0.77 1965 1970 99.7 4.94 92.5 15.81 0.0632 0.0442 Inf - 0.77 5338 5362 99.6 7.46 279.8 33.21 0.0342 0.0203 Merged [A], lowest resolution = 7.02 Angstroms, 1407 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src0237r.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C21H36N2O2Si2 Formula weight = 404.70 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.216, non-H atomic volume = 20.5 and following cell contents and analysis: C 84.00 62.32 % H 144.00 8.97 % N 8.00 6.92 % O 8.00 7.91 % Si 8.00 13.88 % F(000) = 880.0 Mo-K(alpha) radiation Mu (mm-1) = 0.18 ------------------------------------------------------------------------------- File 2007src0237r.ins set up as follows: TITL 2007src0237r in P2(1)/c CELL 0.71073 10.7229 10.2395 20.1530 90.000 92.712 90.000 ZERR 4.00 0.0001 0.0001 0.0002 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O SI UNIT 84 144 8 8 8 TEMP 0.06 TREF HKLF 4 END -------------------------------------------------------------------------------