++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.14 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2003 Bruker Nonius All Rights Reserved + + jain001 started at 11:02:18 on 16-Jan-2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 7.888 13.457 16.192 90.00 90.00 90.00 19138 Reflections read from file jain001.hkl; mean (I/sigma) = 5.54 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 9550 9585 9565 9558 14350 12743 12761 19138 N (int>3sigma) = 0 5914 5783 6035 5911 8866 7911 7943 11730 Mean intensity = 0.0 182.7 187.6 181.1 188.4 183.8 181.7 182.2 182.0 Mean int/sigma = 0.0 5.7 5.6 5.7 5.6 5.6 5.6 5.6 5.6 Lattice type: P chosen Volume: 1718.69 ------------------------------------------------------------------------------- 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: 7.888 13.457 16.192 90.00 90.00 90.00 Niggli form: a.a = 62.21 b.b = 181.09 c.c = 262.18 b.c = 0.00 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. ORTHORHOMBIC P-lattice R(sym) = 0.049 [ 5345] Cell: 7.888 13.457 16.192 90.00 90.00 90.00 Volume: 1718.69 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 9550 9585 9565 9558 14350 12743 12761 19138 N (int>3sigma) = 0 5914 5783 6035 5911 8866 7911 7943 11730 Mean intensity = 0.0 182.7 187.6 181.1 188.4 183.8 181.7 182.2 182.0 Mean int/sigma = 0.0 5.7 5.6 5.7 5.6 5.6 5.6 5.6 5.6 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.761 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: b-- c-- n-- 21-- -c- -a- -n- -21- --a --b --n --21 N 774 779 771 14 464 462 462 27 376 375 373 31 N I>3s 441 388 395 0 240 274 220 0 192 195 171 0 356.2 321.0 363.2 1.8 203.4 464.3 383.3 2.3 187.9 203.5 123.3 3.3 6.8 6.3 6.8 0.5 6.0 7.9 6.3 0.4 5.8 6.0 4.7 0.6 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)2(1)2(1) # 19 chiral 1 5917 0.049 5345 0.6 / 4.7 2.36 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 jain001.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.20 126 126 100.0 10.25 1071.1 59.00 0.0298 0.0113 2.20 - 1.70 124 124 100.0 12.22 401.4 40.54 0.0443 0.0188 1.70 - 1.45 138 138 100.0 11.61 161.1 21.34 0.0671 0.0342 1.45 - 1.30 131 131 100.0 10.92 157.6 18.02 0.0785 0.0408 1.30 - 1.20 131 131 100.0 10.11 165.2 17.34 0.0732 0.0435 1.20 - 1.10 180 180 100.0 9.55 133.2 14.39 0.0966 0.0533 1.10 - 1.00 258 258 100.0 8.80 84.1 11.01 0.1253 0.0687 1.00 - 0.95 167 167 100.0 8.14 53.1 9.17 0.1734 0.0900 0.95 - 0.90 198 198 100.0 7.79 36.9 7.91 0.2474 0.1040 0.90 - 0.85 265 265 100.0 7.07 32.6 7.48 0.2849 0.1142 0.85 - 0.80 325 325 100.0 6.71 30.3 7.08 0.3332 0.1278 0.80 - 0.75 308 396 77.8 2.60 20.1 2.99 0.4877 0.3312 ------------------------------------------------------------------------------ 0.85 - 0.75 633 721 87.8 4.45 25.3 5.09 0.3675 0.2063 Inf - 0.75 2351 2439 96.4 7.85 142.8 14.36 0.0702 0.0406 Merged [A], lowest resolution = 16.19 Angstroms, 875 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 jain001.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C25H30O4 Formula weight = 394.49 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.525, non-H atomic volume = 14.8 and following cell contents and analysis: C 100.00 76.11 % H 120.00 7.67 % O 16.00 16.22 % F(000) = 848.0 Mo-K(alpha) radiation Mu (mm-1) = 0.10 ------------------------------------------------------------------------------- File jain001.ins set up as follows: TITL jain001 in P2(1)2(1)2(1) CELL 0.71073 7.8876 13.4571 16.1920 90.000 90.000 90.000 ZERR 4.00 0.0030 0.0046 0.0072 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O UNIT 100 120 16 TEMP -153 TREF HKLF 4 END -------------------------------------------------------------------------------