++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2007may0016 started at 12:00:36 on 12-Jul-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 10.085 10.472 10.915 106.72 111.47 95.60 20443 Reflections read from file 2007may0016.hkl; mean (I/sigma) = 7.02 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 10189 10234 10233 10279 15328 13614 13668 20443 N (int>3sigma) = 0 7112 7142 7258 7303 10756 9562 9657 14374 Mean intensity = 0.0 165.1 163.1 161.8 166.9 163.4 159.8 160.1 163.1 Mean int/sigma = 0.0 7.0 7.0 7.1 7.1 7.1 7.1 7.1 7.1 Lattice type: P chosen Volume: 1000.33 ------------------------------------------------------------------------------- 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: 10.085 10.472 10.915 106.72 111.47 95.60 Niggli form: a.a = 101.70 b.b = 109.66 c.c = 119.14 b.c = -32.88 a.c = -40.29 a.b = -10.31 ------------------------------------------------------------------------------- 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: 10.085 10.472 10.915 106.72 111.47 95.60 Volume: 1000.33 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 10189 10234 10233 10279 15328 13614 13668 20443 N (int>3sigma) = 0 7112 7142 7258 7303 10756 9562 9657 14374 Mean intensity = 0.0 165.1 163.1 161.8 166.9 163.4 159.8 160.1 163.1 Mean int/sigma = 0.0 7.0 7.0 7.1 7.1 7.1 7.1 7.1 7.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.945 [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 / 7.1 1.47 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 7.1 5.93 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2007may0016.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.05 235 243 96.7 6.60 680.9 29.18 0.0697 0.0329 2.05 - 1.65 232 232 100.0 7.07 345.8 25.13 0.0602 0.0298 1.65 - 1.40 290 290 100.0 6.95 183.3 23.03 0.0640 0.0332 1.40 - 1.25 310 310 100.0 6.86 146.3 21.97 0.0640 0.0342 1.25 - 1.15 295 295 100.0 6.36 159.0 20.93 0.0621 0.0437 1.15 - 1.05 445 445 100.0 5.28 97.5 16.01 0.0717 0.0439 1.05 - 1.00 280 280 100.0 4.74 70.4 13.55 0.0818 0.0521 1.00 - 0.95 359 360 99.7 4.22 58.6 11.94 0.0959 0.0618 0.95 - 0.90 416 416 100.0 3.62 50.4 9.72 0.1028 0.0773 0.90 - 0.85 534 535 99.8 3.02 44.1 7.79 0.1098 0.0988 0.85 - 0.80 669 676 99.0 2.53 34.1 5.96 0.1319 0.1340 0.80 - 0.77 528 576 91.7 1.99 27.1 4.69 0.1460 0.1801 ------------------------------------------------------------------------------ 0.90 - 0.77 1731 1787 96.9 2.51 35.1 6.13 0.1243 0.1312 Inf - 0.77 4593 4658 98.6 4.39 120.1 13.55 0.0709 0.0487 Merged [A], lowest resolution = 6.15 Angstroms, 346 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2007may0016.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C6H7N1O1S1 Formula weight = 141.19 Tentative Z (number of formula units/cell) = 6.0 giving rho = 1.406, non-H atomic volume = 18.5 and following cell contents and analysis: C 36.00 51.04 % H 42.00 5.00 % N 6.00 9.92 % O 6.00 11.33 % S 6.00 22.71 % F(000) = 444.0 Mo-K(alpha) radiation Mu (mm-1) = 0.39 ------------------------------------------------------------------------------- File 2007may0016.ins set up as follows: TITL 2007may0016 in P-1 CELL 0.71073 10.0846 10.4718 10.9149 106.718 111.473 95.603 ZERR 6.00 0.0003 0.0003 0.0003 0.001 0.002 0.002 LATT 1 SFAC C H N O S UNIT 36 42 6 6 6 TEMP 0.02 TREF HKLF 4 END -------------------------------------------------------------------------------