+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2007/1 for Windows + + Copyright(C) 2007 Bruker-AXS All Rights Reserved + + 2007src1142 started at 12:52:03 on 21-Aug-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.611 13.106 13.756 95.94 108.67 103.67 32823 Reflections read from file 2007src1142.hkl; mean (I/sigma) = 7.97 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 16513 16387 16394 16408 24647 21894 21890 32823 N (int>3sigma) = 0 11713 11775 11734 11615 17611 15531 15562 23382 Mean intensity = 0.0 214.4 204.8 195.1 208.4 204.8 208.2 199.6 205.1 Mean int/sigma = 0.0 8.1 8.1 8.0 8.0 8.0 8.0 8.0 8.0 Lattice type: P chosen Volume: 1564.52 ------------------------------------------------------------------------------- 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: 9.611 13.106 13.756 95.94 108.67 103.67 Niggli form: a.a = 92.37 b.b = 171.78 c.c = 189.22 b.c = -18.67 a.c = -42.31 a.b = -29.77 ------------------------------------------------------------------------------- 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: 9.611 13.106 13.756 95.94 108.67 103.67 Volume: 1564.52 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 16513 16387 16394 16408 24647 21894 21890 32823 N (int>3sigma) = 0 11713 11775 11734 11615 17611 15531 15562 23382 Mean intensity = 0.0 214.4 204.8 195.1 208.4 204.8 208.2 199.6 205.1 Mean int/sigma = 0.0 8.1 8.1 8.0 8.0 8.0 8.0 8.0 8.0 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.933 [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 / 8.0 1.38 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 8.0 5.26 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007src1142.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.07 363 375 96.8 7.20 901.9 39.60 0.0331 0.0238 2.07 - 1.65 361 361 100.0 7.46 363.3 34.23 0.0408 0.0229 1.65 - 1.45 362 362 100.0 7.23 231.4 30.16 0.0476 0.0256 1.45 - 1.31 403 403 100.0 7.10 250.1 27.08 0.0513 0.0275 1.31 - 1.21 381 381 100.0 6.99 231.4 25.48 0.0539 0.0287 1.21 - 1.14 393 393 100.0 6.06 187.4 23.29 0.0595 0.0324 1.14 - 1.08 387 387 100.0 5.37 100.5 17.52 0.0779 0.0417 1.08 - 1.03 435 435 100.0 4.92 65.9 13.77 0.0903 0.0525 1.03 - 0.99 388 388 100.0 4.48 55.1 11.91 0.1000 0.0625 0.99 - 0.95 453 453 100.0 4.23 43.6 10.59 0.1133 0.0747 0.95 - 0.92 410 410 100.0 3.72 40.9 8.73 0.1218 0.0911 0.92 - 0.89 459 460 99.8 3.32 39.6 7.77 0.1210 0.1018 0.89 - 0.86 532 539 98.7 2.82 36.2 6.58 0.1255 0.1239 0.86 - 0.84 381 384 99.2 2.69 30.8 5.83 0.1353 0.1476 0.84 - 0.82 417 424 98.3 2.50 30.3 5.12 0.1386 0.1589 0.82 - 0.80 462 471 98.1 2.32 25.6 4.40 0.1672 0.1916 0.80 - 0.78 538 549 98.0 2.13 24.2 4.01 0.1564 0.2124 0.78 - 0.76 80 276 29.0 0.37 19.7 2.67 0.1551 0.3194 ------------------------------------------------------------------------------ 0.86 - 0.76 2078 2308 90.0 2.17 27.5 4.81 0.1460 0.1780 Inf - 0.76 7205 7451 96.7 4.41 141.4 15.13 0.0511 0.0409 Merged [A], lowest resolution = 6.41 Angstroms, 634 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007src1142.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C17H36N10O8P6 Formula weight = 694.37 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.474, non-H atomic volume = 19.1 and following cell contents and analysis: C 34.00 29.41 % H 72.00 5.23 % N 20.00 20.17 % O 16.00 18.43 % P 12.00 26.76 % F(000) = 724.0 Mo-K(alpha) radiation Mu (mm-1) = 0.40 ------------------------------------------------------------------------------- File 2007src1142.ins set up as follows: TITL 2007src1142 in P-1 CELL 0.71073 9.6107 13.1064 13.7556 95.945 108.667 103.670 ZERR 2.00 0.0003 0.0003 0.0004 0.002 0.001 0.002 LATT 1 SFAC C H N O P UNIT 34 72 20 16 12 TEMP 0.01 TREF HKLF 4 END 32823 Reflections written to new reflection file 2007src1142.hkl -------------------------------------------------------------------------------