+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 2008/2 for Windows + + Copyright(C) 2008 Bruker-AXS All Rights Reserved + + 2010src0043 started at 16:53:17 on 12-Feb-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.090 12.758 14.449 100.03 98.12 108.20 29021 Reflections read from file 2010src0043.hkl; mean (I/sigma) = 7.83 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 14491 14497 14596 14549 21792 19379 19297 29021 N (int>3sigma) = 0 11281 11266 11329 11308 16938 15063 14999 22518 Mean intensity = 0.0 638.8 624.4 630.1 635.1 631.1 630.9 634.1 633.0 Mean int/sigma = 0.0 7.9 7.9 7.9 7.9 7.9 7.9 7.9 7.9 Lattice type: P chosen Volume: 1701.60 ------------------------------------------------------------------------------- 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: 10.090 12.758 14.449 100.03 98.12 108.20 Niggli form: a.a = 101.82 b.b = 162.77 c.c = 208.78 b.c = -32.09 a.c = -20.61 a.b = -40.21 ------------------------------------------------------------------------------- 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: 10.090 12.758 14.449 100.03 98.12 108.20 Volume: 1701.60 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 14491 14497 14596 14549 21792 19379 19297 29021 N (int>3sigma) = 0 11281 11266 11329 11308 16938 15063 14999 22518 Mean intensity = 0.0 638.8 624.4 630.1 635.1 631.1 630.9 634.1 633.0 Mean int/sigma = 0.0 7.9 7.9 7.9 7.9 7.9 7.9 7.9 7.9 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.750 [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 / 7.9 6.03 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 7.9 1.43 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2010src0043.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.07 390 400 97.5 5.96 1806.4 27.55 0.0613 0.0335 2.07 - 1.66 392 392 100.0 6.23 1250.5 26.57 0.0630 0.0329 1.66 - 1.45 390 390 100.0 6.29 881.5 25.10 0.0617 0.0332 1.45 - 1.32 408 408 100.0 6.09 699.8 23.88 0.0640 0.0344 1.32 - 1.22 424 424 100.0 5.25 505.9 20.29 0.0729 0.0405 1.22 - 1.15 390 390 100.0 4.65 505.4 19.04 0.0743 0.0452 1.15 - 1.09 428 429 99.8 4.10 475.2 16.69 0.0760 0.0486 1.09 - 1.04 416 417 99.8 4.00 424.4 16.38 0.0827 0.0533 1.04 - 1.00 431 433 99.5 3.72 366.3 14.17 0.0833 0.0590 1.00 - 0.96 483 485 99.6 3.36 315.0 12.57 0.0951 0.0673 0.96 - 0.93 392 393 99.7 2.91 260.1 10.31 0.1020 0.0816 0.93 - 0.90 492 496 99.2 2.61 254.4 9.64 0.0968 0.0889 0.90 - 0.87 541 547 98.9 2.47 192.2 7.68 0.1220 0.1120 0.87 - 0.84 630 639 98.6 2.35 183.7 7.33 0.1263 0.1243 0.84 - 0.82 461 467 98.7 2.22 154.5 6.12 0.1518 0.1496 0.82 - 0.80 518 524 98.9 2.10 154.4 5.89 0.1467 0.1667 0.80 - 0.78 530 558 95.0 1.91 121.6 4.63 0.1795 0.2061 0.78 - 0.77 40 163 24.5 0.33 109.9 2.57 0.2737 0.3562 ------------------------------------------------------------------------------ 0.87 - 0.77 2362 2535 93.2 2.06 156.5 6.10 0.1433 0.1545 Inf - 0.77 7756 7955 97.5 3.65 463.2 14.03 0.0722 0.0562 Merged [A], lowest resolution = 6.96 Angstroms, 446 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2010src0043.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C40H38P2PtCl2 Formula weight = 846.66 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.652, non-H atomic volume = 18.9 and following cell contents and analysis: C 80.00 56.74 % H 76.00 4.52 % P 4.00 7.32 % Cl 4.00 8.37 % Pt 2.00 23.04 % F(000) = 840.0 Mo-K(alpha) radiation Mu (mm-1) = 4.40 ------------------------------------------------------------------------------- File 2010src0043.ins set up as follows: TITL 2010src0043 in P1 CELL 0.71073 10.0905 12.7583 14.4492 100.026 98.124 108.201 ZERR 2.00 0.0002 0.0004 0.0005 0.002 0.002 0.002 LATT -1 SFAC C H P CL PT UNIT 80 76 4 4 2 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------