++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009src0461r started at 11:34:07 on 12-May-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 6.169 7.084 10.354 87.87 74.39 69.47 6884 Reflections read from file 2009src0461r.hkl; mean (I/sigma) = 6.62 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 3465 3414 3443 3413 5161 4630 4600 6884 N (int>3sigma) = 0 2188 2231 2123 2153 3271 2958 2973 4383 Mean intensity = 0.0 101.2 107.4 89.0 105.9 99.2 105.2 107.1 104.1 Mean int/sigma = 0.0 6.7 6.8 6.3 6.6 6.6 6.7 6.9 6.7 Lattice type: P chosen Volume: 407.34 ------------------------------------------------------------------------------- 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: 6.169 7.084 10.354 87.87 74.39 69.47 Niggli form: a.a = 38.06 b.b = 50.19 c.c = 107.20 b.c = 2.72 a.c = 17.18 a.b = 15.33 ------------------------------------------------------------------------------- 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: 6.169 7.084 10.354 87.87 74.39 69.47 Volume: 407.34 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 3465 3414 3443 3413 5161 4630 4600 6884 N (int>3sigma) = 0 2188 2231 2123 2153 3271 2958 2973 4383 Mean intensity = 0.0 101.2 107.4 89.0 105.9 99.2 105.2 107.1 104.1 Mean int/sigma = 0.0 6.7 6.8 6.3 6.6 6.6 6.7 6.9 6.7 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.979 [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 / 6.7 1.52 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.7 7.55 Option [B] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src0461r.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 98 99 99.0 5.71 428.9 30.45 0.0352 0.0284 2.05 - 1.65 94 94 100.0 5.66 198.4 24.44 0.0462 0.0258 1.65 - 1.40 122 122 100.0 5.61 138.9 21.43 0.0530 0.0305 1.40 - 1.25 116 116 100.0 5.62 79.6 17.50 0.0717 0.0373 1.25 - 1.15 129 129 100.0 5.27 87.6 16.01 0.0665 0.0407 1.15 - 1.05 173 173 100.0 4.39 78.6 15.35 0.0750 0.0477 1.05 - 1.00 120 120 100.0 3.84 48.8 10.83 0.0804 0.0624 1.00 - 0.95 139 140 99.3 3.27 32.8 8.40 0.1248 0.0897 0.95 - 0.90 176 176 100.0 3.19 29.7 7.18 0.1265 0.1057 0.90 - 0.85 217 219 99.1 2.44 27.3 5.90 0.1318 0.1383 0.85 - 0.80 276 278 99.3 2.23 22.6 4.68 0.1812 0.1789 0.80 - 0.76 202 301 67.1 1.25 15.1 3.03 0.2135 0.2875 ------------------------------------------------------------------------------ 0.85 - 0.76 478 579 82.6 1.72 19.4 3.98 0.1896 0.2145 Inf - 0.76 1862 1967 94.7 3.50 76.6 11.58 0.0607 0.0546 Merged [A], lowest resolution = 6.62 Angstroms, 108 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src0461r.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H5N3OS Formula weight = 191.21 Tentative Z (number of formula units/cell) = 2.0 giving rho = 1.559, non-H atomic volume = 15.7 and following cell contents and analysis: C 16.00 50.25 % H 10.00 2.64 % N 6.00 21.98 % O 2.00 8.37 % S 2.00 16.77 % F(000) = 196.0 Mo-K(alpha) radiation Mu (mm-1) = 0.35 ------------------------------------------------------------------------------- File 2009src0461p1.ins set up as follows: TITL 2009src0461p1 in P1 CELL 0.71073 6.1693 7.0845 10.3537 87.871 74.394 69.471 ZERR 2.00 0.0005 0.0006 0.0008 0.005 0.005 0.005 LATT -1 SFAC C H N O S UNIT 16 10 6 2 2 TEMP 0.01 TREF HKLF 4 END -------------------------------------------------------------------------------