++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007src1054 started at 14:19:34 on 03-Aug-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.750 10.228 14.053 95.77 107.84 96.62 21431 Reflections read from file 2007src1054.hkl; mean (I/sigma) = 5.77 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10697 10695 10696 10682 16044 14325 14284 21431 N (int>3sigma) = 0 6243 6074 6225 6211 9271 8351 8259 12489 Mean intensity = 0.0 96.2 82.2 96.2 98.5 91.6 98.2 102.6 99.1 Mean int/sigma = 0.0 5.9 5.6 5.9 5.9 5.8 5.9 5.8 5.9 Lattice type: P chosen Volume: 1311.46 ------------------------------------------------------------------------------- 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: 9.750 10.228 14.053 95.77 107.84 96.62 Niggli form: a.a = 95.07 b.b = 104.61 c.c = 197.49 b.c = -14.44 a.c = -41.98 a.b = -11.49 ------------------------------------------------------------------------------- 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: 9.750 10.228 14.053 95.77 107.84 96.62 Volume: 1311.46 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 10697 10695 10696 10682 16044 14325 14284 21431 N (int>3sigma) = 0 6243 6074 6225 6211 9271 8351 8259 12489 Mean intensity = 0.0 96.2 82.2 96.2 98.5 91.6 98.2 102.6 99.1 Mean int/sigma = 0.0 5.9 5.6 5.9 5.9 5.8 5.9 5.8 5.9 Crystal system A and Lattice type P selected Mean |E*E-1| = 1.101 [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 / 5.9 3.49 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 5.9 15.19 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1054.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 308 315 97.8 6.85 353.1 28.82 0.0336 0.0274 2.05 - 1.60 354 354 100.0 6.68 187.3 22.18 0.0465 0.0295 1.60 - 1.40 330 330 100.0 5.23 99.8 16.41 0.0580 0.0381 1.40 - 1.25 405 407 99.5 4.55 66.3 13.52 0.0678 0.0483 1.25 - 1.15 394 394 100.0 4.26 90.3 13.83 0.0674 0.0478 1.15 - 1.05 582 584 99.7 3.81 75.6 11.31 0.0724 0.0552 1.05 - 1.00 354 357 99.2 3.22 63.7 9.60 0.0821 0.0684 1.00 - 0.95 456 457 99.8 2.98 35.0 6.80 0.1164 0.1004 0.95 - 0.90 567 573 99.0 2.75 32.7 6.06 0.1167 0.1143 0.90 - 0.85 694 704 98.6 2.52 22.7 4.54 0.1636 0.1624 0.85 - 0.80 885 891 99.3 2.37 19.6 3.75 0.1782 0.1974 0.80 - 0.76 673 843 79.8 1.71 17.1 2.98 0.2211 0.2482 ------------------------------------------------------------------------------ 0.90 - 0.76 2252 2438 92.4 2.19 19.8 3.76 0.1810 0.1981 Inf - 0.76 6002 6209 96.7 3.45 69.3 9.67 0.0592 0.0618 Merged [A], lowest resolution = 6.90 Angstroms, 304 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1054.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C11H11N1O1 Formula weight = 173.21 Tentative Z (number of formula units/cell) = 6.0 giving rho = 1.316, non-H atomic volume = 16.8 and following cell contents and analysis: C 66.00 76.27 % H 66.00 6.40 % N 6.00 8.09 % O 6.00 9.24 % F(000) = 552.0 Mo-K(alpha) radiation Mu (mm-1) = 0.08 ------------------------------------------------------------------------------- File 2007src1054.ins set up as follows: TITL 2007src1054 in P-1 CELL 0.71073 9.7504 10.2281 14.0530 95.766 107.841 96.617 ZERR 6.00 0.0003 0.0003 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 66 66 6 6 TEMP 0.04 TREF HKLF 4 END -------------------------------------------------------------------------------