++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 90MZ09 started at 13:45:46 on 10-Nov-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 8.640 9.944 14.473 72.98 80.27 73.73 2609 Reflections read from file 90MZ09.hkl; mean (I/sigma) = 148.97 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 1317 1294 1307 1312 1959 1729 1747 2609 N (int>3sigma) = 0 1317 1294 1307 1312 1959 1729 1747 2609 Mean intensity = 0.0 34.3 34.1 34.2 36.2 34.2 33.0 34.0 34.4 Mean int/sigma = 0.0 148.8 148.5 149.5 150.6 148.9 146.6 147.8 149.0 Lattice type: P chosen Volume: 1136.25 ------------------------------------------------------------------------------- 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: 8.640 9.944 14.473 72.98 80.27 73.73 Niggli form: a.a = 74.65 b.b = 98.88 c.c = 209.47 b.c = 42.13 a.c = 21.13 a.b = 24.07 ------------------------------------------------------------------------------- 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: 8.640 9.944 14.473 72.98 80.27 73.73 Volume: 1136.25 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 1317 1294 1307 1312 1959 1729 1747 2609 N (int>3sigma) = 0 1317 1294 1307 1312 1959 1729 1747 2609 Mean intensity = 0.0 34.3 34.1 34.2 36.2 34.2 33.0 34.0 34.4 Mean int/sigma = 0.0 148.8 148.5 149.5 150.6 148.9 146.6 147.8 149.0 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.704 [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 /149.0 7.05 [B] P1 # 1 chiral 1 700 0.000 0 0.0 /149.0 0.31 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 90MZ09.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.45 141 161 87.6 0.89 131.8 326.75 0.8339 0.0042 2.45 - 1.95 139 159 87.4 0.87 91.2 263.33 0.0025 1.95 - 1.70 132 163 81.0 0.81 65.2 216.23 0.0030 1.70 - 1.50 171 222 77.0 0.77 58.3 194.01 0.0032 1.50 - 1.35 211 272 77.6 0.78 32.4 153.29 0.0047 1.35 - 1.25 171 229 74.7 0.75 31.5 155.53 0.0050 1.25 - 1.15 252 361 69.8 0.70 28.7 142.68 0.0050 1.15 - 1.10 143 217 65.9 0.66 24.8 129.50 0.0052 1.10 - 1.05 161 281 57.3 0.57 22.2 124.01 0.0057 1.05 - 1.00 183 316 57.9 0.58 15.9 109.94 0.0070 1.00 - 0.95 177 389 45.5 0.46 12.2 100.60 0.0083 0.95 - 0.90 214 494 43.3 0.43 11.5 99.89 0.0084 0.90 - 0.85 242 611 39.6 0.40 11.0 99.02 0.0085 0.85 - 0.80 207 773 26.8 0.27 9.7 96.28 0.2114 0.0093 0.80 - 0.60 62 6253 1.0 0.01 10.2 100.71 0.0088 ------------------------------------------------------------------------------ 0.70 - 0.60 2 3963 0.1 0.00 6.1 77.20 0.0128 Inf - 0.60 2606 10901 23.9 0.24 34.2 148.58 0.8211 0.0046 Merged [A], lowest resolution = 8.26 Angstroms, 5 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 90MZ09.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C42 H15 N6 S3 Formula weight = 699.78 Tentative Z (number of formula units/cell) = 1.0 giving rho = 1.023, non-H atomic volume = 22.3 and following cell contents and analysis: C 42.00 72.08 % H 15.00 2.16 % N 6.00 12.01 % S 3.00 13.74 % F(000) = 357.0 Mo-K(alpha) radiation Mu (mm-1) = 0.19 ------------------------------------------------------------------------------- File 90MZ09.ins set up as follows: TITL 90MZ09 in P-1 CELL 0.71073 8.6400 9.9440 14.4730 72.980 80.270 73.730 ZERR 1.00 0.0017 0.0020 0.0029 0.030 0.030 0.030 LATT 1 SFAC C H N S UNIT 42 15 6 3 TREF HKLF 4 END -------------------------------------------------------------------------------