++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2014/2 + + COPYRIGHT(c) 2014 Bruker-AXS All Rights Reserved + + gore001_0m started at 13:47:01 on 17-Jun-2021 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 5.312 18.182 6.269 90.00 98.89 90.00 6794 Reflections read from file gore001_0m.hkl; mean (I/sigma) = 13.95 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3338 3425 3341 3350 5052 4605 4542 6794 N (int>3sigma) = 0 3275 3394 3287 3285 4978 4532 4486 6702 Mean intensity = 0.0 36.1 38.1 35.9 37.1 36.7 35.7 37.4 37.7 Mean int/sigma = 0.0 14.0 14.0 13.8 13.8 13.9 13.9 13.9 13.9 Lattice type: P chosen Volume: 598.24 ------------------------------------------------------------------------------- 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: 5.312 6.269 18.182 90.00 90.00 98.89 Niggli form: a.a = 28.22 b.b = 39.31 c.c = 330.58 b.c = 0.00 a.c = 0.00 a.b = -5.15 ------------------------------------------------------------------------------- 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) = 0.037 [ 991] Cell: 5.312 18.182 6.269 90.00 98.89 90.00 Volume: 598.24 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 3338 3425 3341 3350 5052 4605 4542 6794 N (int>3sigma) = 0 3275 3394 3287 3285 4978 4532 4486 6702 Mean intensity = 0.0 36.1 38.1 35.9 37.1 36.7 35.7 37.4 37.7 Mean int/sigma = 0.0 14.0 14.0 13.8 13.8 13.9 13.9 13.9 13.9 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.656 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 29 110 108 120 N I>3s 6 106 99 115 0.2 53.5 49.2 31.9 2.0 13.6 13.0 12.9 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) # 4 chiral 1 3543 0.037 991 2.0 / 12.9 1.55 [B] P2(1)/m # 11 centro 1 402 0.037 991 2.0 / 12.9 10.85 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: 5.312 6.269 18.182 90.00 90.00 98.89 Niggli form: a.a = 28.22 b.b = 39.31 c.c = 330.58 b.c = 0.00 a.c = 0.00 a.b = -5.15 ------------------------------------------------------------------------------- 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) = 0.037 [ 991] Cell: 5.312 18.182 6.269 90.00 98.89 90.00 Volume: 598.24 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 3338 3425 3341 3350 5052 4605 4542 6794 N (int>3sigma) = 0 3275 3394 3287 3285 4978 4532 4486 6702 Mean intensity = 0.0 36.1 38.1 35.9 37.1 36.7 35.7 37.4 37.7 Mean int/sigma = 0.0 14.0 14.0 13.8 13.8 13.9 13.9 13.9 13.9 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.656 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 29 110 108 120 N I>3s 6 106 99 115 0.2 53.5 49.2 31.9 2.0 13.6 13.0 12.9 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) # 4 chiral 1 3543 0.037 991 2.0 / 12.9 1.55 [B] P2(1)/m # 11 centro 1 402 0.037 991 2.0 / 12.9 10.85 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 gore001_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 3.63 19 19 100.0 3.32 261.11 25.69 0.0464 0.0367 3.63 - 2.29 42 42 100.0 4.79 179.28 31.78 0.0444 0.0375 2.29 - 1.78 61 61 100.0 5.57 104.75 33.97 0.0512 0.0431 1.78 - 1.56 60 60 100.0 6.70 74.49 37.08 0.0702 0.0349 1.56 - 1.40 62 66 93.9 7.27 50.71 41.18 0.0686 0.0307 1.40 - 1.29 61 62 98.4 8.00 48.37 40.70 0.0741 0.0281 1.29 - 1.22 62 62 100.0 7.23 48.07 37.47 0.0686 0.0328 1.22 - 1.16 60 61 98.4 7.84 40.02 39.40 0.0642 0.0276 1.16 - 1.10 61 61 100.0 7.41 47.09 39.07 0.0681 0.0270 1.10 - 1.05 69 69 100.0 7.06 36.04 35.59 0.0686 0.0270 1.05 - 1.02 61 61 100.0 6.98 30.52 37.30 0.0625 0.0252 1.02 - 0.99 67 67 100.0 6.67 23.71 34.43 0.0738 0.0279 0.99 - 0.96 57 57 100.0 6.04 24.78 34.13 0.0711 0.0272 0.96 - 0.94 44 44 100.0 5.50 21.99 29.83 0.0775 0.0290 0.94 - 0.91 76 76 100.0 5.03 18.85 29.21 0.0787 0.0302 0.91 - 0.89 54 54 100.0 4.37 13.98 26.98 0.0845 0.0342 0.89 - 0.87 70 70 100.0 3.89 17.37 25.79 0.0906 0.0375 0.87 - 0.85 74 76 97.4 3.11 16.75 23.61 0.1305 0.0417 0.85 - 0.84 41 41 100.0 2.59 15.80 21.51 0.1328 0.0468 0.84 - 0.82 78 81 96.3 2.19 11.61 19.47 0.1769 0.0476 0.82 - 0.81 40 41 97.6 1.93 9.14 17.89 0.1950 0.0529 ------------------------------------------------------------------------------ 0.91 - 0.81 357 363 98.3 3.05 14.37 22.76 0.1179 0.0421 Inf - 0.81 1219 1231 99.0 5.52 43.13 31.89 0.0668 0.0342 Merged [A], lowest resolution = 18.18 Angstroms ------------------------------------------------------------------------------- Current dataset is # 1 gore001_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C10 H17 N O3 S Formula weight = 231.31 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.284, non-H atomic volume = 19.9 and following cell contents and analysis: C 20.00 51.92 % H 34.00 7.41 % N 2.00 6.06 % O 6.00 20.75 % S 2.00 13.86 % F(000) = 248.0 Cu-K(alpha) radiation Mu (mm-1) = 2.33 ------------------------------------------------------------------------------- File gore001.ins set up as follows: TITL gore001 in P2(1) CELL 1.54178 5.31190 18.18190 6.26950 90.0000 98.8875 90.0000 ZERR 2.00 0.00040 0.00140 0.00050 0.0000 0.0016 0.0000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O S UNIT 20 34 2 6 2 TEMP -173.150 SIZE 0.16 0.318 0.382 TREF HKLF 4 END 6794 Reflections written to new reflection file gore001.hkl -------------------------------------------------------------------------------