++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2014/2 + + COPYRIGHT(c) 2014 Bruker-AXS All Rights Reserved + + xray072_0m started at 10:27:18 on 01-Jun-2021 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.088 7.055 8.231 90.00 103.02 90.00 4983 Reflections read from file xray072_0m.hkl; mean (I/sigma) = 11.56 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 2522 2486 2464 2529 3736 3312 3329 4983 N (int>3sigma) = 0 2490 2454 2438 2501 3691 3266 3284 4915 Mean intensity = 0.0 17.9 15.2 18.3 19.5 17.1 18.5 18.6 18.4 Mean int/sigma = 0.0 11.7 11.4 11.5 11.5 11.6 11.5 11.5 11.6 Lattice type: P chosen Volume: 457.58 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 7.055 8.088 8.231 103.02 90.00 90.00 Niggli form: a.a = 49.77 b.b = 65.41 c.c = 67.75 b.c = -15.00 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- 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) = 0.031 [ 718] Cell: 8.088 7.055 8.231 90.00 103.02 90.00 Volume: 457.58 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 2522 2486 2464 2529 3736 3312 3329 4983 N (int>3sigma) = 0 2490 2454 2438 2501 3691 3266 3284 4915 Mean intensity = 0.0 17.9 15.2 18.3 19.5 17.1 18.5 18.6 18.4 Mean int/sigma = 0.0 11.7 11.4 11.5 11.5 11.6 11.5 11.5 11.6 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.780 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 6 246 249 259 N I>3s 6 246 249 259 0.2 22.4 20.0 19.8 7.2 11.8 12.0 11.8 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 # 3 chiral 1 29 0.031 718 0.0 / 7.2 4.93 [B] P2/m # 10 centro 1 21 0.031 718 0.0 / 7.2 9.47 [C] Pm # 6 non-cen 1 1 0.031 718 0.0 / 7.2 51.59 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 xray072_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 3.44 15 16 93.8 2.69 154.39 20.33 0.0481 0.0612 3.44 - 2.32 33 36 91.7 3.42 78.23 22.88 0.0697 0.0622 2.32 - 1.76 51 52 98.1 5.06 72.23 26.68 0.0622 0.0502 1.76 - 1.56 45 45 100.0 5.20 46.71 26.84 0.0625 0.0505 1.56 - 1.40 51 53 96.2 6.43 33.52 30.85 0.0594 0.0389 1.40 - 1.31 47 48 97.9 6.52 33.62 30.41 0.0611 0.0365 1.31 - 1.23 47 47 100.0 7.83 25.44 33.73 0.0602 0.0320 1.23 - 1.16 46 46 100.0 7.17 22.71 31.62 0.0527 0.0344 1.16 - 1.11 54 54 100.0 7.24 16.21 31.66 0.0594 0.0302 1.11 - 1.07 43 43 100.0 7.00 17.57 30.72 0.0582 0.0348 1.07 - 1.03 46 46 100.0 6.65 13.28 29.32 0.0551 0.0317 1.03 - 0.99 62 62 100.0 5.73 11.19 26.60 0.0664 0.0367 0.99 - 0.97 36 36 100.0 5.67 9.16 25.57 0.0656 0.0380 0.97 - 0.94 58 58 100.0 5.47 6.59 24.75 0.0589 0.0409 0.94 - 0.92 38 38 100.0 4.61 12.85 24.64 0.0674 0.0403 0.92 - 0.89 70 70 100.0 4.09 6.46 21.99 0.0631 0.0443 0.89 - 0.88 24 24 100.0 4.04 6.17 21.05 0.0478 0.0489 0.88 - 0.86 53 53 100.0 3.40 4.31 19.52 0.0632 0.0491 0.86 - 0.84 53 54 98.1 2.74 4.73 17.48 0.0469 0.0534 0.84 - 0.82 63 64 98.4 2.33 4.54 16.56 0.0539 0.0617 0.82 - 0.81 31 37 83.8 1.59 4.51 14.58 0.0399 0.0653 ------------------------------------------------------------------------------ 0.91 - 0.81 280 288 97.2 3.02 4.86 18.61 0.0557 0.0527 Inf - 0.81 966 982 98.4 5.07 22.62 25.35 0.0601 0.0465 Merged [A], lowest resolution = 8.02 Angstroms ------------------------------------------------------------------------------- Current dataset is # 1 xray072_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C9H11I Formula weight = 246.09 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.786, non-H atomic volume = 22.9 and following cell contents and analysis: C 18.00 43.93 % H 22.00 4.51 % I 2.00 51.57 % F(000) = 236.0 Cu-K(alpha) radiation Mu (mm-1) = 26.89 ------------------------------------------------------------------------------- File xray072.ins set up as follows: TITL xray072 in P2 CELL 1.54178 8.08790 7.05470 8.23120 90.0000 103.0198 90.0000 ZERR 2.00 0.00060 0.00050 0.00060 0.0000 0.0019 0.0000 LATT -1 SYMM -X, Y, -Z SFAC C H I UNIT 18 22 2 TEMP -73.150 SIZE 0.103 0.186 0.241 TREF HKLF 4 END 4983 Reflections written to new reflection file xray072.hkl -------------------------------------------------------------------------------