++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2009src0013 started at 16:22:20 on 06-Jan-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 14.805 15.574 18.460 90.00 90.00 90.00 33526 Reflections read from file 2009src0013.hkl; mean (I/sigma) = 4.22 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 16764 16725 16753 16771 25121 22342 22366 33526 N (int>3sigma) = 0 7886 7859 6851 8088 11298 10667 10692 15995 Mean intensity = 0.0 15.2 14.9 9.6 15.2 13.2 15.0 15.0 15.0 Mean int/sigma = 0.0 4.3 4.3 3.6 4.4 4.1 4.3 4.4 4.3 Lattice type: P chosen Volume: 4256.37 ------------------------------------------------------------------------------- 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: 14.805 15.574 18.460 90.00 90.00 90.00 Niggli form: a.a = 219.18 b.b = 242.55 c.c = 340.78 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) = 0.082 [ 11753] Cell: 14.805 15.574 18.460 90.00 90.00 90.00 Volume: 4256.37 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 16764 16725 16753 16771 25121 22342 22366 33526 N (int>3sigma) = 0 7886 7859 6851 8088 11298 10667 10692 15995 Mean intensity = 0.0 15.2 14.9 9.6 15.2 13.2 15.0 15.0 15.0 Mean int/sigma = 0.0 4.3 4.3 3.6 4.4 4.1 4.3 4.4 4.3 Crystal system O and Lattice type P selected Mean |E*E-1| = 0.972 [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 776 784 774 24 619 626 615 29 696 713 703 19 N I>3s 223 0 223 0 201 1 202 0 218 0 218 0 11.6 0.5 11.7 0.2 27.5 0.4 27.7 0.3 17.0 0.4 16.8 0.4 2.9 0.5 2.9 0.3 3.8 0.5 3.8 0.3 3.5 0.5 3.4 0.4 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] Pbca # 61 centro 2 2293 0.082 11753 0.5 / 2.9 4.18 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2009src0013.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.15 281 295 95.3 7.75 56.9 23.56 0.0370 0.0313 2.15 - 1.70 275 275 100.0 9.01 35.2 23.68 0.0511 0.0284 1.70 - 1.45 317 317 100.0 9.21 23.7 19.68 0.0696 0.0343 1.45 - 1.30 319 319 100.0 9.35 21.3 17.90 0.0754 0.0355 1.30 - 1.20 306 306 100.0 9.37 15.5 14.92 0.0963 0.0439 1.20 - 1.10 430 430 100.0 8.44 9.9 11.27 0.1465 0.0612 1.10 - 1.05 272 272 100.0 7.31 8.0 9.19 0.1634 0.0778 1.05 - 1.00 345 345 100.0 6.84 7.5 7.85 0.1776 0.0892 1.00 - 0.95 400 400 100.0 6.25 7.7 7.53 0.1855 0.0955 0.95 - 0.90 501 501 100.0 4.73 5.8 5.34 0.2214 0.1441 0.90 - 0.85 618 618 100.0 3.94 4.0 3.56 0.2939 0.2265 0.85 - 0.80 780 780 100.0 3.62 3.0 2.44 0.4165 0.3514 0.80 - 0.77 559 564 99.1 3.35 2.4 1.79 0.5346 0.5118 ------------------------------------------------------------------------------ 0.90 - 0.77 1957 1962 99.7 3.64 3.2 2.61 0.3877 0.3364 Inf - 0.77 5403 5422 99.6 6.18 12.2 9.34 0.0978 0.0750 Merged [A], lowest resolution = 7.00 Angstroms, 1150 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2009src0013.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C8H10N6OZn Formula weight = 271.59 Tentative Z (number of formula units/cell) = 15.0 giving rho = 1.589, non-H atomic volume = 17.7 and following cell contents and analysis: C 120.00 35.38 % H 150.00 3.71 % N 90.00 30.95 % O 15.00 5.89 % Zn 15.00 24.07 % F(000) = 2070.0 Mo-K(alpha) radiation Mu (mm-1) = 2.15 ------------------------------------------------------------------------------- File 2009src0013pbca.ins set up as follows: TITL 2009src0013pbca in Pbca CELL 0.71073 15.5741 14.8047 18.4602 90.000 90.000 90.000 ZERR 15.00 0.0006 0.0004 0.0008 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 N O ZN UNIT 120 150 90 15 15 TEMP 0.1 TREF HKLF 4 END -------------------------------------------------------------------------------