+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2009src1319 started at 12:22:49 on 02-Feb-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.189 11.476 17.763 102.49 96.93 101.36 35011 Reflections read from file 2009src1319.hkl; mean (I/sigma) = 2.25 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 17502 17457 17503 17480 26231 23318 23396 35011 N (int>3sigma) = 0 4911 4833 4768 4844 7256 6504 6482 9789 Mean intensity = 0.0 8.3 8.7 8.4 8.9 8.5 8.4 8.8 8.6 Mean int/sigma = 0.0 2.4 2.4 2.3 2.4 2.4 2.4 2.4 2.4 Lattice type: P chosen Volume: 1959.14 ------------------------------------------------------------------------------- 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: 10.189 11.476 17.763 102.49 96.93 101.36 Niggli form: a.a = 103.83 b.b = 131.71 c.c = 315.51 b.c = -44.07 a.c = -21.84 a.b = -23.03 ------------------------------------------------------------------------------- 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: 10.189 11.476 17.763 102.49 96.93 101.36 Volume: 1959.14 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 17502 17457 17503 17480 26231 23318 23396 35011 N (int>3sigma) = 0 4911 4833 4768 4844 7256 6504 6482 9789 Mean intensity = 0.0 8.3 8.7 8.4 8.9 8.5 8.4 8.8 8.6 Mean int/sigma = 0.0 2.4 2.4 2.3 2.4 2.4 2.4 2.4 2.4 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.920 [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 / 2.4 4.45 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 2.4 7.72 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src1319.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.09 441 456 96.7 5.40 51.8 13.26 0.0648 0.0619 2.09 - 1.67 438 438 100.0 5.92 18.9 11.15 0.0968 0.0616 1.67 - 1.46 449 449 100.0 5.94 9.0 9.04 0.1427 0.0806 1.46 - 1.33 450 450 100.0 5.72 5.7 6.48 0.2117 0.1802 1.33 - 1.23 471 471 100.0 5.65 6.2 6.39 0.1859 0.1109 1.23 - 1.15 489 489 100.0 5.48 6.7 5.98 0.1863 0.1135 1.15 - 1.09 519 519 100.0 5.30 5.4 5.35 0.2245 0.1365 1.09 - 1.04 489 489 100.0 4.87 3.4 3.75 0.3230 0.2173 1.04 - 1.00 463 474 97.7 4.11 2.9 3.18 0.3459 0.2811 1.00 - 0.96 545 563 96.8 3.89 2.3 2.70 0.4242 0.3703 0.96 - 0.93 457 468 97.6 3.52 3.8 2.11 0.4915 0.4430 0.93 - 0.90 523 559 93.6 3.09 1.7 1.51 0.5750 0.6727 0.90 - 0.87 590 625 94.4 2.55 1.5 1.18 0.6389 0.8078 0.87 - 0.84 683 734 93.1 2.21 1.5 1.10 0.6097 0.8791 0.84 - 0.82 487 530 91.9 1.98 1.4 0.87 0.6321 1.0065 0.82 - 0.80 570 599 95.2 2.01 1.7 0.78 0.7503 1.0108 0.80 - 0.78 597 659 90.6 1.77 0.9 0.59 0.7069 1.6469 0.78 - 0.76 81 386 21.0 0.23 0.8 0.40 0.8640 2.2104 ------------------------------------------------------------------------------ 0.85 - 0.76 2190 2674 81.9 1.71 1.3 0.80 0.6768 1.1232 Inf - 0.76 8742 9358 93.4 3.74 6.6 4.08 0.1559 0.1843 Merged [A], lowest resolution = 6.78 Angstroms, 686 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src1319.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C27H21N1O1 Formula weight = 375.46 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.273, non-H atomic volume = 16.9 and following cell contents and analysis: C 108.00 86.37 % H 84.00 5.64 % N 4.00 3.73 % O 4.00 4.26 % F(000) = 792.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2009src1319.ins set up as follows: TITL 2009src1319 in P-1 CELL 0.71073 10.1895 11.4764 17.7626 102.487 96.931 101.360 ZERR 4.00 0.0010 0.0016 0.0026 0.005 0.008 0.008 LATT 1 SFAC C H N O UNIT 108 84 4 4 TEMP 0.05 TREF HKLF 4 END 35011 Reflections written to new reflection file 2009src1319.hkl -------------------------------------------------------------------------------