Absolute structure 6.2

Absorption 3.2, 7.1, 7.1, 7.7, 17.1

ACTA, 16.1

Acta Crystallographica (CIF files) 16.3

ADP restraints 5.7, 7.3, 8.4

AFIX 4.5, 4.7, 7.3

AGS4 test structure 3.1

Analysis of Variance 3.2

ANIS 7.3

Anisotropic refinement 7.5, 7.5, 8.4, 8.5

Anisotropic scaling 7.2, 9.4

Anomalous F data 15.1

Anti-bumping restraints 5.3, 7.5, 8.3

Application form 20.1

Atom coordinates 7.2

Atomic radii 7.1

Babinet's principle 7.2, 8.7

BASF (batch scale factors) 6.1, 7.2 (HKLF), 7.2, 7.2 (TWIN), 7.2 (HOPE), 7.2 (MERG), 18.2

B-H-B angles 7.7

BIND 7.4

BLOC 7.6

BOND 7.7

Bond lengths and angles 3.1, 7.3, 7.7

Bond lengths (to hydrogen atoms) 4.6, 4.7, 7.3, 7.7

BUMP 5.3, 7.5

B-values 7.7, 9.2

CELL 7.1, 12.3

CGLS 7.6

Chain IDs 9.2, 9.4

Chiral volume 5.2, 7.5

Chiral volume restraints 5.2, 7.5, 8.3

CHIV 7.5

CIF archive format 7.7(LIST), 7.7 (ACTA), 16.1ff

.cif file 16.1ff

CIFTAB 16.1ff

ciftab.def format file 16.2

Circular Fourier (for H-atoms) 3.2

Completeness of data 7.7

Condensed data 7.2

CONF 7.7

Conjugate gradients 7.6

CONN 7.4

Connectivity table 2.9, 2.10, 7.4

Constraints 4.1ff, 7.3, 8.3

Cyclopentadienyl 4.5, 5.8, 7.3

DAMP 7.6

Damping 2.6, 5.6, 7.6

DANG 5.2, 7.5

Data reduction 3.1, 3.2, 7.2

DEFS 5., 7.5

DELU 5.4, 5.8, 7.5,8.4

Density (calculated) 3.1

Deuterium 4.8, 7.1

DFIX 5.2, 5.3, 5.5, 5.7, 5.8, 7.5, 18.2

Diffuse solvent correction 3.2, 7.2

Direct methods 12.2, 13., 15.3, 18.3

Disagreeable reflections 3.1

Disorder 5., 6.8, 7.4, 8.6

DISP 7.1

Dispersion 7.1

Distance restraints 5.2

EADP 4.4, 7.3, 18.2

EGEN 12.3

Electronic publication 16.3

END 7.1, 12.3

EQIV 3.1, 5.2, 7.3

Equivalent atomic positions 3.2, 7.3, 7.4

Equivalent reflections 2.5, 7.2

ESEL 12.3, 13.3, 14.3

Esds 2.6, 2.10, 3.2, 7., 9.4

E-statistics 13.3

E-values 12.3

EXTI 7.2

Extinction 3.13, 7.2, 18.1

EXYZ 4.4, 7.3

.fcf file 7.6, 7.7, 9.4, 16.1ff

FEND 4.5, 7.3

Figures of merit (direct methods) 13.2

.fin file 2.2, 12.1

Fixing parameters 7.3, 7.5

Flack parameter 3.1, 3.1, 6.2, 18.3

FLAT 5.2, 7.5

Floating origin restraints 5.1, 18.1

FMAP 7.8, 12.3

Fourier syntheses 2.8, 3.1, 7.8, 12.3

FRAG 4.5, 7.3, 12.4, 14.3

Fragments (fitting) 4.5, 7.3, 9.4

FREE 7.4, 7.4

Free variables 4.2, 5.2, 5.7, 7.6,18.2

FVAR 7.6

F²-refinement 2.4ff, 7.6, 18.1

F(000) 3.1

Goodness of fit (GooF) 2.7, 3.2

GRID 7.8, 12.3

HFIX 7.3

High-angle refinement 2.7, 7.6

.hkl file 2.3, 6.1, 6.3, 7.2, 9.1, 9.2, 12.1, 12.3, 15.1

.hkl file from other formats 9.2

HKLF 6.4, 7.2, 12.3

Homepage (for SHELX) 1.

HOPE 7.2, 9.4

HTAB 2.10, 7.7

Hydrogen atoms 3.1, 4.6ff, 7.1, 7.3

Hydrogen bonds 2.10, 3.2, 7.7

Hydroxyl groups 3.2, 4.7, 7.3

INIT 13.1

.ins file 2.2ff, 3.1, 3.2, 7., 9.1, 9.2, 11., 12.2

.ins file creation from PDB file 9.2

.ins file from .res (macromolecules) 9.2

Isomorphous F data 15.1

ISOR 5.4, 7.5, 8.4

Kleywegt plot (for NCS) 9.4

Large structures 19.6

LAST (keyword) 7.4, 7.5

LATT 7.1, 12.3

LAUE 7.1

Laue data 7.1

Least-squares fit of fragments 7.3, 9.4

Least-squares planes 3.2

Least-squares refinement 2.6, 5., 7.6

Lineprinter plots 7.8

LIST 7.7, 12.3

L.S. 7.6

.lst file 2.1, 3.1, 7.

Luzzati plot 9.4

Macromolecular refinement 8., 11.

MAD data 18.3

Map files for graphics programs 9.1

MERG 7.2, 18.2

Methyl groups 3.2, 4.7, 7.3

MOLE 7.8, 12.3

MORE 7.1, 12.3

MOVE 6.2, 7.3, 12.4, 14.3

Naphthalene 4.5, 7.3

Negative quartets 13.2

Non-crystallographic symmetry (NCS) 5.5, 7.5, 8.8, 9.4

NCSY 5.5, 7.5, 8.8

Non-positive-definit (NPD) 5.4

Normalization (E-values) 12.3, 13.3

NQUAL 13.2

Occupancies 4.2, 5.3, 5.7, 7.3, 7.4

Oligonucleotides 8.3

OMIT 4.8, 7.2, 7.3, 12.3

Omit maps 4.8, 7.6, 7.3

Operating systems 1.2, 2.1, 12.1, 19.2ff

Overall scale factor 7.6

Parallel computers 19.5ff

PART 2.9, 5.8, 7.4, 8.6

Partial structure expansion 12.1, 14.3

PATFOM 14.1

PATSEE 12.4, 18.2

PATT 12.2, 14.2, 15.4

Patterson interpretation 12.2, 14.1, 15.4, 18.3

Patterson superposition minimum function 14.1

PDB deposition 7.7, 9.2

.pdb file 7.7

Peaksearch 7.8

Pentamethyl-cyclopentadienyl 4.5, 7.3

PHAN 13.2

PHAS 14.3

Phase angles 7.7, 14.3

Phase annealing 13.2

Phenyl 4.8, 5.8, 7.3

PLAN 3.1, 4.8, 7.8, 12.3

Planarity restraints 5.8, 7.5, 8.3

Powder data 6.3, 6.6, 7.2

Principal mean square displacements 3.1,

Progress of l.s. refinement diagram 9.4

PSEE 12.4

Radius of convergence 8.1

Ramachandran plot 9.4

Reflection statistics after refinement 9.4

REM 7.1, 12.3

.res file 2.1, 12.1

RESI 7.3

Residues 7.3, 8.2, 18.3

Resolution 7.2, 7.6, 8., 13.3, 18.3

Restrained anisotropic refinement 5.4, 5.8, 7.5, 8.4

Restraints 4.1, 5., 7.5,8.3

Restraints (target values) 8.3, 18.3

Restraints (unimodal and multimodal) 8.1

R-factors

R_free 5., 7.6, 8.5, 9.2

R_int 2.5, 6.4, 13.3

R1 2.7, 3.1, 18.1

R_sigma  2.5

R_a 13.2, 13.3

wR2 2.7, 3.1, 18.1

Riding isotropic U-values 4.2

Riding model (for hydrogen atoms) 4.5, 7.3

Rigid-body motion 5.4

Rigid-bond restraint 5.4, 8.4

Rigid-group refinement 4.1, 4.5, 7.3, 8.3

RTAB 7.7

SADI 5.2, 5.5, 7.5

SAME 5.2, 5.8, 7.5, 18.2

Scattering factors 3.1, 4.8, 7.1, 12.3

SFAC 4.8, 7.1, 12.3

SHEL 7.2

SHELX

Application form 20.1

Beta-test versions 1.1

Distribution 1.1

Executables 1.1

Files 2.1ff, 12.1

Homepage 1.1

Installation 19.1ff

Organization 2.1, 12.1

Test data 3.1ff, 11.

SHELXA 1.1, 17.

SHELXPRO 8., 9.

SHELXTL 1.1

SHELXWAT 8.7, 10.

Shift/Esd 3.1, 5.6, 7.6

Shift limiting restraints 5.6

SIGI test structure 3.2

(F²) 2.3, 7.4

Similar distance restraints 5.2, 8.3

Similar Uij restraints 5.4, 7.5, 8.4

SIMU 5.4, 5.8, 7.5, 8.4

SIZE 7.7

Solvent model 3.2, 7.5,8.7

SPEC 7.3

Special positions 3.1, 4.3, 7.3

SPIN 12.4,14.3

Split (may be) 18.2

STIR (stepwise enhancement of resolution) 7.6, 8.3

Structure factor tables 7.6

SUMP 4.4, 4.4, 5.7, 6.1, 7.5

SWAT 7.2, 8.7, 8.9

SYMFOM 14.1

SYMM 7.1, 12.3

Symmetry equivalent positions 3.2, 7.1, 7.3

Symmetry equivalent reflections 2.5

Synchrotron radiation 7.1(DISP), 7.1 (LAUE)

Systematic absences 2.3, 6.7

Tables 2.10, 7.7, 16.2ff

Tangent formula 13.2

TEMP 4.6, 7.7

Test data 3.1ff, 11.

Tetrahydrofuran (THF) 5.8

TEXP 12.2, 14.3

Thermal displacement analysis 9.4

TIME 7.1, 12.3

TITL 7.1, 12.3

Torsion angles 3.2, 7.7

TREF 12.2, 13.1, 13.2, 15.3

Twins

BASF instruction 6.2ff

definition 6.1

HKLF 5 format 6.6, 7.2

(TWIN) instruction 6.2ff , 7.2

intensity statistics 6.4

(twin) law 6.1 , 6.4ff

matrices 6.1ff

merohedral 6.1, 6.8

non-merohedral 6.1, 6.7

obverse/inverse 6.4

pseudo-merohedral 6.1

racemic 6.2, 6.5, 7.2

refinement method 6.1

warning signs 6.7

UNIT 7.1, 12.3, 15.1

VECT 14.1, 14.2

Vector computers 19.5ff

Vector run length (maximum) 3.1 , 7.6 (L.S.), 7.6 (CGLS)

Water divining 8.7, 10.

Weak reflections 2.4

Weighting scheme 2.7, 5., 7.6

Windows 18.1

WPDB 7.7

WGHT 7.6

ZERR 3.2, 7.1, 12.3