++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 04skc0011 started at 10:53:34 on 12-Aug-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 13.912 14.297 16.456 64.32 78.78 89.72 65173 Reflections read from file 04skc0011.hkl; mean (I/sigma) = 6.02 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 32624 32605 32609 32561 48919 43435 43456 65173 N (int>3sigma) = 0 18664 18658 18810 18679 28066 24895 24906 37402 Mean intensity = 0.0 121.3 121.1 113.6 120.2 118.7 120.4 119.2 119.4 Mean int/sigma = 0.0 6.1 6.1 6.2 6.1 6.1 6.1 6.1 6.1 Lattice type: P chosen Volume: 2881.64 ------------------------------------------------------------------------------- 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: 13.912 14.297 16.456 64.33 78.78 89.72 Niggli form: a.a = 193.54 b.b = 204.40 c.c = 270.79 b.c = 101.93 a.c = 44.56 a.b = 0.97 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.311 deg. MONOCLINIC C-lattice R(sym) = 0.566 [ 6381] Cell: 29.662 14.297 13.912 89.72 102.33 89.93 Volume: 5763.28 Matrix: 0.0000 1.0000 -2.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. TRICLINIC P-lattice R(sym) = 0.000 [ 0] Cell: 13.912 14.297 16.456 64.33 78.78 89.72 Volume: 2881.64 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option B selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 32624 32605 32609 32561 48919 43435 43456 65173 N (int>3sigma) = 0 18664 18658 18810 18679 28066 24895 24906 37402 Mean intensity = 0.0 121.3 121.1 113.6 120.2 118.7 120.4 119.2 119.4 Mean int/sigma = 0.0 6.1 6.1 6.2 6.1 6.1 6.1 6.1 6.1 Crystal system A and Lattice type P selected Mean |E*E-1| = 0.938 [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 / 6.1 1.74 [B] P1 # 1 chiral 1 700 0.000 0 0.0 / 6.1 5.85 Option [A] chosen ------------------------------------------------------------------------------- Current dataset is # 1 04skc0011.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C12H30N4O6Br1 Formula weight = 406.31 Tentative Z (number of formula units/cell) = 7.0 giving rho = 1.639, non-H atomic volume = 17.9 and following cell contents and analysis: C 84.00 35.47 % H 210.00 7.44 % N 28.00 13.79 % O 42.00 23.63 % Br 7.00 19.67 % F(000) = 1491.0 Mo-K(alpha) radiation Mu (mm-1) = 2.53 ------------------------------------------------------------------------------- File p-1.ins set up as follows: TITL p-1 in P-1 CELL 0.71073 13.9118 14.2967 16.4556 64.325 78.777 89.720 ZERR 7.00 0.0020 0.0007 0.0020 0.008 0.009 0.007 LATT 1 SFAC C H N O BR UNIT 84 210 28 42 7 TEMP 0.03 TREF HKLF 4 END 65173 Reflections written to new reflection file p-1.hkl -------------------------------------------------------------------------------