+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2009/1 for Windows + + Copyright(C) 2009 Bruker-AXS All Rights Reserved + + 2009src0115 started at 14:20:28 on 06-Feb-2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.108 13.040 20.626 84.36 82.81 76.49 35617 Reflections read from file 2009src0115.hkl; mean (I/sigma) = 6.48 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 17886 17764 17796 17751 26723 23763 23742 35617 N (int>3sigma) = 0 11892 11788 11900 11720 17790 15815 15822 23780 Mean intensity = 0.0 58.9 75.6 77.1 69.2 70.5 76.8 75.8 75.6 Mean int/sigma = 0.0 6.5 6.5 6.6 6.5 6.5 6.5 6.5 6.6 Lattice type: P chosen Volume: 2615.93 ------------------------------------------------------------------------------- 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: 10.108 13.040 20.626 84.36 82.81 76.49 Niggli form: a.a = 102.16 b.b = 170.05 c.c = 425.43 b.c = 26.42 a.c = 26.09 a.b = 30.79 ------------------------------------------------------------------------------- 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: 10.108 13.040 20.626 84.36 82.81 76.49 Volume: 2615.93 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 17886 17764 17796 17751 26723 23763 23742 35617 N (int>3sigma) = 0 11892 11788 11900 11720 17790 15815 15822 23780 Mean intensity = 0.0 58.9 75.6 77.1 69.2 70.5 76.8 75.8 75.6 Mean int/sigma = 0.0 6.5 6.5 6.6 6.5 6.5 6.5 6.5 6.6 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.984 [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 / 6.6 1.56 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.6 7.82 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src0115.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.07 605 621 97.4 5.78 314.1 28.17 0.0556 0.0313 2.07 - 1.65 615 616 99.8 5.69 151.1 23.88 0.0574 0.0320 1.65 - 1.44 626 627 99.8 4.43 83.6 18.51 0.0622 0.0412 1.44 - 1.31 628 630 99.7 3.84 53.1 15.18 0.0642 0.0477 1.31 - 1.21 662 665 99.5 3.56 48.6 14.12 0.0690 0.0530 1.21 - 1.14 634 636 99.7 3.43 62.3 13.20 0.0650 0.0534 1.14 - 1.08 680 684 99.4 3.15 50.2 11.34 0.0655 0.0603 1.08 - 1.03 661 667 99.1 2.75 32.4 9.20 0.0807 0.0755 1.03 - 0.99 674 686 98.3 2.47 26.7 7.87 0.0866 0.0879 0.99 - 0.95 761 771 98.7 2.38 21.8 6.98 0.0955 0.1011 0.95 - 0.92 647 659 98.2 2.29 18.0 6.02 0.1108 0.1192 0.92 - 0.89 783 797 98.2 2.17 16.5 5.56 0.1065 0.1343 0.89 - 0.86 848 863 98.3 2.08 14.7 5.05 0.1226 0.1519 0.86 - 0.84 649 661 98.2 2.02 14.1 4.46 0.1278 0.1634 0.84 - 0.82 719 731 98.4 1.93 12.0 3.96 0.1515 0.1930 0.82 - 0.80 780 804 97.0 1.89 10.4 3.68 0.1615 0.2189 0.80 - 0.78 865 884 97.9 1.76 10.3 3.39 0.1664 0.2387 0.78 - 0.76 247 550 44.9 0.70 9.7 2.83 0.1931 0.2715 ------------------------------------------------------------------------------ 0.86 - 0.76 3572 3948 90.5 1.74 11.7 3.88 0.1467 0.2011 Inf - 0.76 12084 12552 96.3 2.84 50.0 9.91 0.0644 0.0598 Merged [A], lowest resolution = 6.80 Angstroms, 463 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src0115.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C19H22B5O10P1 Formula weight = 495.40 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.258, non-H atomic volume = 18.7 and following cell contents and analysis: C 76.00 46.06 % H 88.00 4.48 % B 20.00 10.91 % O 40.00 32.30 % P 4.00 6.25 % F(000) = 1024.0 Mo-K(alpha) radiation Mu (mm-1) = 0.15 ------------------------------------------------------------------------------- File 2009src0115.ins set up as follows: TITL 2009src0115 in P-1 CELL 0.71073 10.1076 13.0403 20.6260 84.364 82.811 76.492 ZERR 4.00 0.0010 0.0010 0.0015 0.005 0.004 0.004 LATT 1 SFAC C H B O P UNIT 76 88 20 40 4 TEMP 0.07 TREF HKLF 4 END 35617 Reflections written to new reflection file 2009src0115.hkl -------------------------------------------------------------------------------