++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009src1292 started at 14:09:13 on 28-Nov-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 9.046 9.050 9.834 108.17 110.48 91.49 16174 Reflections read from file 2009src1292.hkl; mean (I/sigma) = 12.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 8058 8096 8072 8047 12113 10800 10832 16174 N (int>3sigma) = 0 6886 7028 7028 6901 10471 9356 9321 13964 Mean intensity = 0.0 70.3 70.5 70.8 70.6 70.5 71.4 71.0 70.7 Mean int/sigma = 0.0 12.2 12.3 12.3 12.1 12.3 12.3 12.2 12.2 Lattice type: P chosen Volume: 708.31 ------------------------------------------------------------------------------- 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: 9.046 9.050 9.834 108.17 110.48 91.49 Niggli form: a.a = 81.83 b.b = 81.91 c.c = 96.71 b.c = -27.75 a.c = -31.13 a.b = -2.13 ------------------------------------------------------------------------------- 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: 9.046 9.050 9.834 108.17 110.48 91.49 Volume: 708.31 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 8058 8096 8072 8047 12113 10800 10832 16174 N (int>3sigma) = 0 6886 7028 7028 6901 10471 9356 9321 13964 Mean intensity = 0.0 70.3 70.5 70.8 70.6 70.5 71.4 71.0 70.7 Mean int/sigma = 0.0 12.2 12.3 12.3 12.1 12.3 12.3 12.2 12.2 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.930 [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 / 12.2 0.98 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 12.2 4.71 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src1292.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 170 175 97.1 6.73 151.9 39.70 0.0399 0.0228 2.05 - 1.60 182 182 100.0 6.99 114.6 40.11 0.0370 0.0203 1.60 - 1.40 181 181 100.0 6.98 84.8 41.92 0.0385 0.0188 1.40 - 1.25 225 225 100.0 7.01 82.1 42.27 0.0373 0.0196 1.25 - 1.15 212 212 100.0 6.91 80.9 37.60 0.0363 0.0212 1.15 - 1.05 317 317 100.0 6.79 63.9 32.40 0.0392 0.0238 1.05 - 1.00 179 179 100.0 5.83 67.1 29.11 0.0410 0.0267 1.00 - 0.95 273 273 100.0 5.07 43.6 22.76 0.0468 0.0320 0.95 - 0.90 273 273 100.0 4.49 43.4 20.06 0.0516 0.0372 0.90 - 0.85 403 403 100.0 3.44 41.9 17.12 0.0520 0.0455 0.85 - 0.80 481 481 100.0 2.77 36.8 13.56 0.0422 0.0557 0.80 - 0.77 356 371 96.0 2.40 31.3 11.15 0.0494 0.0663 ------------------------------------------------------------------------------ 0.90 - 0.77 1240 1255 98.8 2.88 36.9 14.02 0.0479 0.0545 Inf - 0.77 3252 3272 99.4 4.94 61.3 25.73 0.0406 0.0308 Merged [A], lowest resolution = 6.48 Angstroms, 506 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src1292.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: La2C6H15O15P3 Formula weight = 697.91 Tentative Z (number of formula units/cell) = 1.0 giving rho = 1.636, non-H atomic volume = 27.2 and following cell contents and analysis: C 6.00 10.33 % H 15.00 2.17 % O 15.00 34.39 % P 3.00 13.31 % La 2.00 39.81 % F(000) = 330.0 Mo-K(alpha) radiation Mu (mm-1) = 3.19 ------------------------------------------------------------------------------- File 2009src1292.ins set up as follows: TITL 2009src1292 in P-1 CELL 0.71073 9.0460 9.0502 9.8341 108.166 110.482 91.492 ZERR 1.00 0.0003 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H O P LA UNIT 6 15 15 3 2 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------