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Index Absolute structure 6.2 Absorption 3.2, 7.2, 7.3, 7.35, 17.1ff ACTA 7.35, 16.1 Acta Crystallographica (CIF files) 16.4 ADP restraints 5.3, 7.24ff, 8.3ff AFIX 4.2, 4.3, 7.12ff AGS4 test structure 3.1ff Analysis of Variance 3.5, 3.6, 3.12 ANIS 7.11, 7.27 Anisotropic refinement 7.9, 7.11, 7.24ff, 7.27, 8.3ff, 8.8, 9.8ff Anisotropic scaling 7.8, 9.12 Anomalous ∆F data 15.1 Anti-bumping restraints 5.2, 7.21ff, 8.3 Application form 20.1 Atom coordinates 7.9, 14.3 Atomic radii 7.18 Babinet's principle 7.7ff, 8.6 BASF (batch scale factors) 6.2, 7.4, 7.6, 7.7, 7.8, 7.27, 18.2 B-H-B angles 7.33 BIND 7.18, 7.21 BLOC 7.29, 7.32 BOND 7.32ff Bond angles and lengths 3.6, 7.18, 7.32ff Bond lengths (to hydrogen atoms) 4.3, 4.4, 7.12ff, 7.35 BUMP 5.2, 7.21ff B-values 7.35, 9.8 CELL 7.1, 12.3 CGLS 7.28 Chain IDs 9.5, 9.6 Chiral volume 5.2, 7.33 Chiral volume restraints 5.2, 7.23ff, 8.3 CHIV 7.23ff CIF archive format 7.34, 7.35, 16.1ff .cif file 16.1ff CIFTAB 16.1ff ciftab.def format file 16.2 Circular Fourier (for H-atoms) 3.10 Completeness of data 7.35 Condensed data 7.4 CONF 7.33 Conjugate gradients 7.28 CONN 7.18ff Connectivity table 2.6, 7.12, 7.18ff Constraints 4.1ff, 7.9, 7.14ff, 8.2ff Cyclopentadienyl 4.2, 4.3, 5.4ff, 7.12 DAMP 7.30 Damping 2.7, 5.4, 7.30 DANG 5.1, 7.19 Data reduction 3.3, 3.10, 7.8 DEFS 5.1, 7.21, 7.24, 7.25, 7.26 DELU 5.3, 5.7, 7.24, 8.3ff Density (calculated) 3.2 Deuterium 4.5, 7.2 DFIX 5.1, 5.9, 7.19, 18.2 Diffuse solvent correction 3.13, 7.7ff Direct methods 12.2ff, 13.1ff, 15.1ff, 18.3 Disagreeable reflections 3.6 Disorder 5.1ff, 6.6, 7.19ff, 8.5ff DISP 7.2 Dispersion 7.2, 7.8 Distance restraints 5.1 EADP 4.2, 7.16ff, 18.2 EGEN 12.5 Electronic publication 16.4 END 7.4, 12.7 EQIV 3.3, 5.9, 7.11, 7.17 Equivalent atomic positions 3.3, 7.2, 7.17 Equivalent reflections 2.4, 3.3, 7.8 ESEL 12.5, 13.4, 14.4 Index - 1 Esds 2.5, 2.7, 3.14, 7.1, 7.34, 9.11 E-statistics 6.5, 13.3 E-values 12.5 EXTI 7.7, 7.27 Extinction 3.13, 7.7, 18.1 EXYZ 4.2, 7.16 .fcf file 7.32, 7.34ff, 9.11, 16.2 FEND 4.3, 7.16 Figures of merit (direct methods) 13.2, 13.4 .fin file 2.2, 12.2 Fixing parameters 7.9, 7.30 Flack parameter 3.4, 3.5, 6.2, 18.3 FLAT 5.1, 7.24 Floating origin restraints 5.1, 7.9, 18.1 FMAP 7.36, 12.6 Fourier syntheses 2.6, 3.7, 3.14, 7.36, 8.1, 12.6 FRAG 4.3, 7.16, 12.7, 14.4 Fragments (fitting) 4.3, 7.14, 7.15, 9.12 FREE 7.18, 7.21 Free variables 4.1, 5.2, 5.7, 7.9ff, 7.26ff, 7.31ff, 18.2 FVAR 7.31ff F2-refinement 2.3ff, 7.31, 18.1 F(000) 3.2 Goodness of fit (GooF) 2.5, 3.4, 3.5, 3.10, 3.11 GRID 7.36, 12.6 HFIX 7.16 High-angle refinement 2.6, 7.31 .hkl file 2.3, 6.3, 6.5, 7.4ff, 9.2, 9.4, 12.1, 12.7, 15.1 .hkl file from other formats 9.4 HKLF 6.5, 7.4ff Homepage (for SHELX) 1.1 HOPE 7.8, 7.27, 9.12 HTAB 2.7, 7.33ff Hydrogen atoms 3.8, 3.10ff, 4.3ff, 5.5, 5.7, 7.2, 7.12ff Hydrogen bonds 2.7, 3.13, 3.14, 5.9, 7.33ff Hydroxyl groups 3.10, 4.4, 7.13ff Include files 7.1 INIT 13.1 .ins file 2.3, 3.1, 3.2, 3.9, 7.1ff, 9.2, 9.5, 11.1ff, 12.1ff .ins file creation from PDB file 9.5 .ins file from .res (macromolecules) 9.6 Isomorphous ∆F data 15.1ff ISOR 5.3, 7.25ff, 8.3 Kleywegt plot (for NCS) 9.10 Large structures 19.6 LAST (keyword) 7.18, 7.25, 7.37 LATT 7.1, 12.3 LAUE 7.3 Laue data 7.3, 7.4 Least-squares fit of fragments 7.14, 9.12 Least-squares planes 3.14 Least-squares refinement 2.5, 5.1, 7.27ff Lineprinter plots 7.36, 7.37 LIST 7.34, 12.5ff L.S. 7.27ff .lst file 2.2, 3.2ff, 3.9ff, 7.3 Luzzati plot 9.11 Macromolecular refinement 8.1ff, 11.1ff MAD data 15.1ff, 18.3 Map files for graphics programs 9.7ff MERG 7.6, 7.8, 18.2 Methyl groups 3.10, 4.4, 7.12ff MOLE 7.37, 12.6 MORE 7.3, 12.4 MOVE 6.2, 6.3, 7.11, 12.7, 14.4 Naphthalene 4.3, 7.13 Negative quartets 13.1ff Non-crystallographic symmetry (NCS) 5.3, Index - 2 7.26, 8.7, 9.10 NCSY 5.3, 7.26, 8.7 Radius of convergence 8.1, 8.4 Ramachandran plot 9.9 Reflection transformation matrix 7.4, 12.7 Reflection statistics after refinement 9.11 REM 7.3, 12.4 Non-positive-definit (NPD) 5.3 Normalization (E-values) 12.5, 13.4 NQUAL 13.2, 13.4 Occupancies 4.1, 5.4, 5.7, 7.9, 7.27 Oligonucleotides 8.2 OMIT 4.5, 7.5ff, 7.17ff, 12.4ff Omit maps 4.5, 7.6, 7.17ff .res file 2.2, 12.1 RESI 7.10 Residues 7.10ff, 8.2, 18.3 Resolution 7.6, 7.30, 8.2, 13.3ff, 18.3 Restrained anisotropic refinement 5.3, 5.7, 7.24ff, 8.3 Restraints 4.1ff, 5.1ff, 7.21ff, 8.2ff Operating systems 1.2, 2.2, 12.2, 19.2ff Overall scale factor 7.31 Parallel computers 19.5ff PART 2.6, 5.7ff, 7.19ff, 8.5ff Partial structure expansion 12.2, 14.2ff Restraints (target values) 8.2, 9.5, 18.3 Restraints (unimodal and multimodal) 8.1 R-factors Rfree 5.1, 7.27, 8.3, 8.4ff, 8.7ff, 9.4ff, 9.8 Rint 2.4, 3.3, 3.10, 6.5, 13.3 R1 2.5, 3.4, 3.5, 3.12, 9.8, 18.1 Rsigma 2.4. 3.3, 3.10, 13.3 Rα 13.2, 13.4 wR2 2.5, 3.4, 3.5, 3.12, 18.1 Riding isotropic U-values 4.2. 7.9 PATFOM 14.1 PATSEE 12.7, 12.8, 18.2 PATT 12.2, 14.1, 14.2, 15.2 Patterson interpretation 12..2, 14.1ff, 15.2, 18.3 Patterson superposition minimum function 14.1 PDB deposition 7.34, 7.35, 9.6ff .pdb file 7.35 Peaksearch 7.36, 7.37 Pentamethyl-cyclopentadienyl 4.2, 4.3, 7.13 PHAN 13.1ff PHAS 14.3 Phase angles 7.34, 12.5ff, 14.3 Phase annealing 13.1ff Phenyl 4.3, 5.5, 7.13 PLAN 3.6, 4.5, 7.37, 12.6 Planarity restraints 5.1, 7.24, 8.3 Powder data 6.3, 6.5, 7.5 Principal mean square displacements 3.5, 3.12 Progress of l.s. refinement diagram 9.8 PSEE 12.8 Riding model (for hydrogen atoms) 4.3, 7.15 Rigid-body motion 5.3 Rigid-bond restraint 5.3, 8.3ff Rigid-group refinement 4.1, 4.2, 7.15, 8.2 RTAB 7.10, 7.11, 7.33 SADI 5.1, 5.9, 7.23 SAME 5.1, 5.6ff, 7.22ff, 18.2 Scattering factors 3.1, 4.5, 7.2, 12.3ff SFAC 4.5, 7.2. 12.3ff SHEL 7.6 SHELX Application form 20.1 Beta-test versions 1.1 Distribution 1.1 Executables 1.1 Files 2.2ff, 12.1ff Homepage 1.1 Installation 19.1ff Index - 3 Organization 2.1, 12.1ff Test data 3.1ff, 11.1ff SHELXA 1.1, 17.1ff SHELXPRO 8.1, 9.1ff TEXP 12.2, 14.2ff Thermal displacement analysis 9.9 TIME 7.4, 12.4 TITL 7.1, 12.3 SHELXTL 1.1 SHELXWAT 8.6, 10.1 Torsion angles 3.13, 7.33 TREF 12.2, 13.1, 13.2ff, 15.2 Shift/Esd 3.4, 5.4, 7.30 Shift limiting restraints 5.3 SIGI test structure 3.8ff σ(F2) 2.3, 7.4 Sim weights 7.36 Similar distance restraints 5.1, 8.2 Similar Uij restraints 5.3, 7.24ff, 8.3 SIMU 5.3, 5.7, 7.24ff, 8.3 SIZE 7.35 Solvent model 3.13, 7.7ff, 8.6 SPEC 7.10 Twins BASF instruction 6.2ff definition 6.1 HKLF 5 format 6.5, 7.5 (TWIN) instruction 6.2ff, 7.6ff intensity statistics 6.5 (twin) law 6.1, 6.3ff matrices 6.1ff merohedral 6.1, 6.3 non-merohedral 6.1, 6.6 obverse/inverse 6.4 pseudo-merohedral 6.3, 6.4 racemic 6.2, 6.4, 7.7 refinement method 6.1 warning signs 6.5 UNIT 7.3, 12.4, 15.1 VECT 14.1, 14.2 Special positions 3.3ff, 4.2, 7.10 SPIN 12.7, 14.4 Split (may be) 18.2 STIR (stepwise enhancement of resolution) 7.30, 8.2 Vector computers 19.5ff Vector run length (maximum) 3.3ff, 7.27ff Water divining 7.37, 8.6, 10.1 Structure factor tables 7.35 SUMP 4.1, 4.2, 5.4, 6.1, 7.26ff SWAT 7.7ff, 8.6, 8.7 Weak reflections 2.3 Weighting scheme 2.6, 5.1, 7.31 SYMFOM 14.1 SYMM 7.2, 12.3 Symmetry equivalent positions 3.3, 7.2, 7.17 Symmetry equivalent reflections 2.4, 3.3, 7.8 Synchrotron radiation 7.2, 7.3 Systematic absences 2.4, 6.5 Tables 2.7, 7.32ff, 16.2ff Windows 18.1 WPDB 7.35 WGHT 7.31 ZERR 3.14, 7.1, 12.3 Tangent formula 13.1ff TEMP 4.4, 7.12, 7.35 Test data 3.1ff, 11.1ff Tetrahydrofuran (THF) 5.5ff Index - 4