XPREP - RECIPROCAL SPACE EXPLORATION ------------------------------------- Original cell in Angstroms and degrees: 5.600 14.780 18.490 90.00 90.00 90.00 12115 reflections read from file S92.HKL Mean(I/sigma) = 8.06 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 6076 6029 6071 6062 9088 8087 8073 12115 N (int>3sigma) = 0 3676 3412 3726 3767 5407 5040 5026 7521 Mean intensity = 0.0 412.3 309.1 381.6 370.1 367.8 385.7 384.0 377.7 Mean int/sigma = 0.0 8.0 7.3 8.2 8.2 7.8 8.2 8.2 8.2 Lattice type P chosen Volume: 1530.38 ------------------------------------------------------------------------------- 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: 5.600 14.780 18.490 90.00 90.00 90.00 Niggli form: a.a = 31.36 b.b = 218.45 c.c = 341.88 b.c = 0.00 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher METRIC symmetry ------------------------------------------------------------------------------- Option A: FOM = 0.000 deg. ORTHORHOMBIC P-lattice R(int) = 0.026 [ 6943] Cell: 5.600 14.780 18.490 90.00 90.00 90.00 Volume: 1530.38 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 6076 6029 6071 6062 9088 8087 8073 12115 N (int>3sigma) = 0 3676 3412 3726 3767 5407 5040 5026 7521 Mean intensity = 0.0 412.3 309.1 381.6 370.1 367.8 385.7 384.0 377.7 Mean int/sigma = 0.0 8.0 7.3 8.2 8.2 7.8 8.2 8.2 8.2 Crystal system O and Lattice type P selected Mean |E*E-1| = 1.089 [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 843 846 857 12 266 265 269 21 251 253 250 37 N I>3s 332 1 331 0 70 3 71 0 93 1 94 0 624.7 3.0 614.8 1.0 123.1 2.4 122.0 2.3 577.0 2.9 579.3 2.3 6.3 0.5 6.2 0.4 3.6 0.6 3.6 0.4 6.3 0.6 6.3 0.5 Option Space Group No. Type Axes CSD R(int) N(eq) Syst. Abs. CFOM [A] Pbca # 61 centro 2 2293 0.026 6943 0.6 / 3.6 4.78 Option [A] chosen -------------------------------------------------------------------------------