++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2014/2 + + COPYRIGHT(c) 2014 Bruker-AXS All Rights Reserved + + cu_lobo002_0m started at 11:38:06 on 28-Feb-2020 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.081 12.732 9.815 90.00 102.33 90.00 10976 Reflections read from file cu_lobo002_0m.hkl; mean (I/sigma) = 8.66 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 5488 5442 5514 5520 8222 7303 7318 10976 N (int>3sigma) = 0 3808 4067 4045 4114 5960 5335 5409 8051 Mean intensity = 0.0 4.5 5.8 5.5 5.7 5.3 5.7 5.3 5.5 Mean int/sigma = 0.0 8.2 8.9 8.6 8.8 8.6 8.7 8.7 8.7 Lattice type: P chosen Volume: 864.42 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 7.081 9.815 12.732 90.00 90.00 102.33 Niggli form: a.a = 50.14 b.b = 96.33 c.c = 162.10 b.c = 0.00 a.c = 0.00 a.b = -14.84 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.030 [ 1456] Cell: 7.081 12.732 9.815 90.00 102.33 90.00 Volume: 864.42 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 5488 5442 5514 5520 8222 7303 7318 10976 N (int>3sigma) = 0 3808 4067 4045 4114 5960 5335 5409 8051 Mean intensity = 0.0 4.5 5.8 5.5 5.7 5.3 5.7 5.3 5.5 Mean int/sigma = 0.0 8.2 8.9 8.6 8.8 8.6 8.7 8.7 8.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.011 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 25 300 316 306 N I>3s 1 132 1 131 0.0 2.9 0.0 2.8 0.7 5.3 0.4 5.2 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] P2(1)/c # 14 centro 1 19410 0.030 1456 0.7 / 5.2 2.29 Option [A] chosen ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 Unitcell: 7.081 9.815 12.732 90.00 90.00 102.33 Niggli form: a.a = 50.14 b.b = 96.33 c.c = 162.10 b.c = 0.00 a.c = 0.00 a.b = -14.84 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.030 [ 1456] Cell: 7.081 12.732 9.815 90.00 102.33 90.00 Volume: 864.42 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 5488 5442 5514 5520 8222 7303 7318 10976 N (int>3sigma) = 0 3808 4067 4045 4114 5960 5335 5409 8051 Mean intensity = 0.0 4.5 5.8 5.5 5.7 5.3 5.7 5.3 5.5 Mean int/sigma = 0.0 8.2 8.9 8.6 8.8 8.6 8.7 8.7 8.7 Crystal system M and Lattice type P selected Mean |E*E-1| = 1.011 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 25 300 316 306 N I>3s 1 132 1 131 0.0 2.9 0.0 2.8 0.7 5.3 0.4 5.2 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] P2(1)/c # 14 centro 1 19410 0.030 1456 0.7 / 5.2 2.29 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 cu_lobo002_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 3.37 28 29 96.6 2.00 84.26 13.62 0.0376 0.0437 3.37 - 2.24 67 67 100.0 3.51 28.95 22.73 0.0533 0.0450 2.24 - 1.75 94 94 100.0 5.29 19.46 26.25 0.0496 0.0306 1.75 - 1.53 92 92 100.0 5.64 13.10 26.14 0.0519 0.0331 1.53 - 1.38 92 92 100.0 4.46 7.72 21.46 0.0484 0.0359 1.38 - 1.29 89 89 100.0 4.80 6.62 22.08 0.0527 0.0343 1.29 - 1.20 98 98 100.0 4.86 6.75 20.38 0.0548 0.0351 1.20 - 1.14 97 97 100.0 5.20 5.86 20.42 0.0537 0.0373 1.14 - 1.09 93 93 100.0 6.05 5.68 22.36 0.0633 0.0351 1.09 - 1.05 88 88 100.0 9.85 5.10 27.70 0.0549 0.0260 1.05 - 1.01 95 95 100.0 8.60 4.72 24.52 0.0448 0.0286 1.01 - 0.98 86 86 100.0 7.86 3.85 23.01 0.0499 0.0308 0.98 - 0.95 104 104 100.0 8.12 3.00 22.94 0.0498 0.0308 0.95 - 0.93 75 75 100.0 7.23 2.05 19.38 0.0480 0.0346 0.93 - 0.90 106 106 100.0 7.02 2.94 19.75 0.0556 0.0319 0.90 - 0.88 93 93 100.0 6.70 1.14 16.63 0.0696 0.0434 0.88 - 0.86 109 109 100.0 6.25 2.05 18.39 0.0504 0.0355 0.86 - 0.84 109 109 100.0 5.39 1.36 14.64 0.0772 0.0424 0.84 - 0.83 49 49 100.0 4.98 1.84 16.68 0.0724 0.0395 0.83 - 0.81 131 131 100.0 3.95 1.09 13.23 0.0610 0.0519 0.81 - 0.80 56 75 74.7 1.92 1.03 11.27 0.0701 0.0674 ------------------------------------------------------------------------------ 0.90 - 0.80 547 566 96.6 4.94 1.40 15.23 0.0634 0.0438 Inf - 0.80 1851 1871 98.9 5.87 7.11 20.41 0.0514 0.0371 Merged [A], lowest resolution = 12.73 Angstroms ------------------------------------------------------------------------------- Current dataset is # 1 cu_lobo002_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H10 O2 Formula weight = 162.19 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.246, non-H atomic volume = 18.0 and following cell contents and analysis: C 40.00 74.06 % H 40.00 6.21 % O 8.00 19.73 % F(000) = 344.0 Cu-K(alpha) radiation Mu (mm-1) = 0.70 ------------------------------------------------------------------------------- File lobo002.ins set up as follows: TITL lobo002 in P2(1)/c CELL 1.54178 7.08070 12.73200 9.81490 90.0000 102.3299 90.0000 ZERR 4.00 0.00020 0.00040 0.00030 0.0000 0.0015 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 40 40 8 TEMP -163.200 SIZE 0.074 0.087 0.144 TREF HKLF 4 END 10976 Reflections written to new reflection file lobo002.hkl -------------------------------------------------------------------------------