++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - Reciprocal space exploration - Version 6.12 - W95/98/NT/2000/ME + + COPYRIGHT(c) 2001 Bruker-AXS All Rights Reserved + + 2008src0770 started at 16:13:14 on 01-Jul-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 11.463 12.242 17.160 90.00 95.55 90.00 30281 Reflections read from file 2008src0770.hkl; mean (I/sigma) = 13.21 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 15138 15172 15134 15098 22722 20196 20202 30281 N (int>3sigma) = 0 13077 12807 13066 12565 19475 17415 17407 26093 Mean intensity = 0.0 334.0 310.9 335.0 297.4 326.6 329.7 331.3 330.3 Mean int/sigma = 0.0 13.3 12.9 13.2 12.8 13.1 13.3 13.3 13.2 Lattice type: P chosen Volume: 2396.79 ------------------------------------------------------------------------------- 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: 11.463 12.242 17.160 90.00 95.55 90.00 Niggli form: a.a = 131.40 b.b = 149.86 c.c = 294.48 b.c = 0.00 a.c = -19.04 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. MONOCLINIC P-lattice R(sym) = 0.020 [ 4741] Cell: 11.463 12.242 17.160 90.00 95.55 90.00 Volume: 2396.79 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 15138 15172 15134 15098 22722 20196 20202 30281 N (int>3sigma) = 0 13077 12807 13066 12565 19475 17415 17407 26093 Mean intensity = 0.0 334.0 310.9 335.0 297.4 326.6 329.7 331.3 330.3 Mean int/sigma = 0.0 13.3 12.9 13.2 12.8 13.1 13.3 13.3 13.2 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.892 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 19 812 827 777 N I>3s 0 416 420 4 1.4 457.2 449.0 1.2 0.8 9.5 9.4 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)/n # 14 centro 1 19410 0.020 4741 0.8 / 9.4 1.71 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 2008src0770.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma) Inf - 2.10 295 307 96.1 8.03 876.8 49.47 0.0305 0.0171 2.10 - 1.65 308 308 100.0 8.60 579.1 48.23 0.0313 0.0164 1.65 - 1.40 379 379 100.0 8.69 421.3 45.26 0.0337 0.0174 1.40 - 1.25 392 392 100.0 7.80 325.9 40.75 0.0351 0.0189 1.25 - 1.15 383 383 100.0 6.52 284.3 37.29 0.0368 0.0219 1.15 - 1.05 543 543 100.0 5.79 238.6 31.74 0.0368 0.0240 1.05 - 1.00 362 362 100.0 5.46 220.2 28.38 0.0413 0.0262 1.00 - 0.95 431 431 100.0 4.71 204.7 26.08 0.0399 0.0283 0.95 - 0.90 534 535 99.8 3.89 163.7 20.99 0.0436 0.0344 0.90 - 0.85 670 671 99.9 3.58 132.9 17.65 0.0511 0.0402 0.85 - 0.80 840 842 99.8 3.33 111.3 15.33 0.0567 0.0486 0.80 - 0.77 609 619 98.4 3.03 102.4 12.95 0.0613 0.0567 ------------------------------------------------------------------------------ 0.90 - 0.77 2119 2132 99.4 3.32 115.6 15.38 0.0556 0.0476 Inf - 0.77 5746 5772 99.5 5.25 254.6 27.74 0.0361 0.0255 Merged [A], lowest resolution = 7.00 Angstroms, 931 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 2008src0770.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C29H34ClN2Rh Formula weight = 548.94 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.521, non-H atomic volume = 18.2 and following cell contents and analysis: C 116.00 63.45 % H 136.00 6.24 % N 8.00 5.10 % Cl 4.00 6.46 % Rh 4.00 18.75 % F(000) = 1136.0 Mo-K(alpha) radiation Mu (mm-1) = 0.84 ------------------------------------------------------------------------------- File 2008src0770.ins set up as follows: TITL 2008src0770 in P2(1)/n CELL 0.71073 11.4631 12.2418 17.1604 90.000 95.555 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N CL RH UNIT 116 136 8 4 4 TEMP 0.03 TREF HKLF 4 END -------------------------------------------------------------------------------