A ab initio

calculation computation

226,230,231,232,316,317 101,296

235 potential energy surfaces structure determination structure solution

226 16

from powder diffraction data 121 absolute

configuration structure

ADP

4,264,265 4

See anisotropic displacement parameters advanced materials 20, 161 AIM See Atoms-in-Molecules alignment of molecules 285 alkyne

as hydrogen bond acceptor 193 allogonism 73 alloxan 184 almandine 67 alpha-quinol 102 amide 252 aminophenol 322 amorphous

material 120 polymer electrolytes 130 solid products 159 state 121

analysis hydrogen bond

angular distortion of chromophore

angular overlap model anharmonic motion anharmonicity anhydrous

vs. monohydrate anion MetCar cluster anisotropic displacement parameters

281

87 81 67

54, III

281 142

5,12,18,45,59 homonuclear diatomic interatomic normal mode analysis temperature dependence

anisotropy of compression anthracenes

substituted antiferroelectric

51 48 53

50,53 166

158 38

341

AOM See angular overlap model applications

of graph sets approximate symmetry area detector aromatic hydrocarbon arrangement

of dipoles Asciadiacyclamide asymmetric unit atom-atom potential atomic

285 266

3, 14, 15 180,252

257 94

282,307 176,232

charge 103,106 motion 59 multi pole See multi pole permutational symmetry 296 point charge See point charge

Atoms-in-Molecules 237 attracti ve force 180

B

Bailar twist 82 barrier

molecular reorientation 56 basis set superposition error 226,244 battery

discharge 21 materials 17,20

bee framework 140 Beevers-Lipson strip 2 Bent's rule 81 benzene 55, 183

silver perchlorate complex 55 benzoate 267 beta-quinol.H2O 102,114 bias

for centrosymmetry 265 in database 255

bibliographic data 293 biocrystal1ography 38 biomo1ecu1ar

crystal structure analysis 6 biphenyls 255 bond

critical point 37,237,280 standard length 294 network 163 Pauling definition 241 strength 75

Br"'Br interaction 327

342

Br· .. phenyl interaction 327 connectivity representation 293 brucite 154 data BSSE See basis set superposition error electronic representation 291 BTDMTIF-TCNQ 38 diversity bumps against hollows 182 hydrogen bond pattern 283

properties 151,275

C reaction 16 reactivity 28

C-=C-H .. ·Ph interaction 194 chemically identical molecules

C-=C-H"'CI interaction 213 hydrogen-bonding pattern 282

C-H acidity 186 chiral

C-H .. ·O crystal 220

hydrogen bond 185 organic network 219

interaction 186 chirality 4 chlorothiazide 329

C(sp2)-H"'O interaction 245 chromium cluster 137 C(sp3)-H"'O interaction 245 chromophore 87 C2dimer 141, 145 classification Cambridge Structural Database 9,176,229, hydrogen-bonding pattern 281

251,263,281,292,293,316,319 of networks 285 research applications 294 scheme 276

carbonates 65 classifying carboxylic acid 252 intermolecular interactions 242 catalyst 20, 157, 168 clathrate 102

support 162 CLFSE catalytic See cellular ligand field stabilization energy

activity 162 CLFSFJMM 80 processes 151 close contact 311

catemer close packing 7, 182 motif 319 principle 175 synthon 337 close-packed layers 159

cationic exchange reactions 160 cluster analysis 296 cation-water cluster 113 clustering 309 CCD CMACS 312

x-ray detector 40 cocrystallization 212 cellular ligand field stabilization energy 81 coesite 62 chain 276 color coded characterization 151 hydrogen bond 281

hydrogen bond 281 complexation 90 charge compressed

distribution 79 bond length 72 redistribution 107 computational methods 304

charge density computer modeling 315 distribution 5 condensation reaction 161 experimental 23 cone angle 71 research 23 conformation

X-N 18 hydrogen bond pattern 284 charge transfer 39,109,224 conformational chemical analysis 88,295,307

bonding 23,24 energy 316 in MetCars 145 equilibria 75

preferences library

search study

conglomerate crystallization conjugate gradient minimization constraint

fromNMR in force field minimization in structure refinement

continuum model contrast variation

299 88

281 265,267

73

88 74

123 103

11 conventional force field See force field cooperativity

in hydrogen bonding 191 coordination

chemistry 40 complex

one-dimensional 128 compound 87

copper(II) compound 91 tetraamines 93

correlation hydrogen bonding to thermodynamic

properties 285 Cr2 dimer 137 Cremer-Pople puckering analysis 296 critical point 34, 39 CRYSCA 309 crystal

environment 282 lattice effect 79 nucleation 7

crystal engineering 163,203,206,263, 265,285,297,319,321

crystal field 103, 105, 107, 110, 114, 116 crystal packing 235,251,263,334

potential 235 principles 247

crystal structure 304, 308 modeling 226 organic hydrogen-bonded 276 prediction 182,251,285,311,315

crystalline hydrate material

crystallization crystallographic

data database literature

114 120

16,254,319,334

293 291 276

343

study of hydrogen bonding 185 CRYSTMET See Metals Data File CSD See Cambridge Structural Database Cu+ complexation 31 cubic framework 141 curvature 75 cyanoanthracene 158 cyclic octapeptide 94

d electrons D20 instrument damping data mining database

crystallographic defect

structure deformation density

map static

degree of freedom of pattern

dehydration

D

density functional theory density map

38 19,21

224 292

291 7

17 5

27 6,27

307,312 276 155

103,136

residual 26 density of states 141, 146 designator 276 destabilization 181 devices 165 DFf See density functional theory diabatic potential curve 240 diamond anvil cell 166 diamondoid network 327 differential scanning calorimetry 164 diffraction experiment

excited states under electric field

diffuse scattering diffusion dihydrogen bond dimensionality reduction dimer

41 41 18

167 194,217

295

growth route synthon

dimethylamino dipole moment dipole-dipole

140 332

268,270 37,102,106,107,257

weakly coupled 91

344

direct methods directionality

of d-orbitals discrete entity dislocation dislocation-chain disorder

cation distribution disordered

material structure system

dispersion attraction energy

2

82 277 167 167 45 18

18 11,17

20 224,230

175 226 160 280

displacive topotactic transformation distance cutoff distortion

structural 71 distributed multipole analysis 229, 231, 232 distribution

of molecular centers 255 DMA See distributed multipole analysis ~¢q 1@ d-orbital 38 DOS See density of states drugs 168 dynamic processes 45 dynamical effects 319

E

effect of charge 218 of surrounding molecules 103

EFG See electric field electric field 41

gradient 102, 109 electrochromic display 120 electrolyte 120

materials 17 electron

affinity correlation density

distribution map

diffraction microscope

141 103

102, 103 280

5,105 256 158

microscopy high resolution

redistribution transfer

rate electronic

d-d transition effect spectrum

electronically doped

163 82,105

73 88

89 80,87

88

conventional force field methods 80 electrostatic 224

energy 228 interaction 229,280 potential 23,27,28,33

charge and multi pole moment fit 30 properties 23

elongated bond length 72 empirical

force field calculation model potential

enantiomer energy

minimization minimization procedure

energy-distance relationship violation

enhanced molecular mechanics entropic

contribution strain

entropy-energy compensation epitactic mechanism epithermal neutrons EPR spectrum equilibrium distance ethylene oxide ethynyl

hydrogen bond donor European Spallation Source even vs. odd number of C atoms even-odd alternation in Cr clusters Ewald sum example

graph set descriptors exchange excited states

diffraction experiment

88 225 258

309,311 66

243 80

78 78

178 161

15 88,89

179 120

191 21

259 140 65

277 224

41

345

F glutamic acid 282 GMR material 17,20

fayalite 62 graph 275 Fe2Si04 62 graph set 276 F~A12ShOI2 67 assignment 279,280,281 feedback automation 285

negative See negative feedback binary 277 phenomenon 167 comparison 280 positive See positive feedback complex 279

ferroelectric 38 first level 277 finite pattern 276 higher level 277 first derivative 75 higher degree 279 fixed geometry lowest degree 279

powder diffractometer 14 nomenclature 276 FlexCryst 308 notation 298 flux second level 277

of neutrons 19 ternary 277 FOLD 312 uses 281 force constant 56 graph theory 163,276 force field 73,74,76,88,306,316 grid search 74

conventional 77 growth 160 rule based 77 path for MetCars 148 universal 77

Fourier synthesis 2 H framework 159 frequency of occurrence Hr D2 equilibration 162

hydrogen bond pattern 283 harmonic oscillator 49 Friedel's law 4 Hartree-Fock 103 fullerene 20, 141 ab initio method 136 functional group 282 calculation 33

crystal packing analysis 248 helical conformation ofPEO chain 127

G herringbone pattern 252 hexadeuterobenzene 55

garnet 62,67 high count rate 13 gas-phase calculations 79 high flux GEM instrument 21 of neutrons 12,15,18 generation source of neutrons 16

crystal structure 285 high Tc superconductors 17,20 generic highest flux

atom based force field 81 source of neutrons 13 hydrogen bond pattern search 283 holographic material 166

genetic algorithm homogeneous mechanism 160 protein-ligand docking 300 homonuclear diatomic

geometric parameter 294 anisotropic displacement parameters 51 geometrical criteria host-guest

for hydrogen bonds 280 interaction 102,116 gibbsite 168 system 168 glass transition temperature 120 hybrid method 80 global hydro nitronyl nitroxide 245

energy minimum 74 minimization 122

346

hydrogen atom anisotropic displacement parameters 18 correcting position 280 in metal clusters 18 location 18, 20 position 12, 280

hydrogen bond 7,23,31,104,105,175, 185,242,275,276,297,307,318

acceptor 276 basicity 188 electronic influence of metals 202-4 halogens as 204 metal carbonyl oxygens as 205, 214 metal carbonyl1t-bonds as 205 metals as 198-201

angle 242 C-H ... O 202, 205, 214 C-H ... 1t(CO) 205 charge density 37 cooperativity 191 directionality 189 distance 11 0 donor 276

electronic influence of metals on 202 energy 191 functionality 282 geometric bound 284 in inorganic chemistry 197 infra-red spectroscopic characterization

M-H ... O N-H ... Co N-H ... H-M O-H ... M pattern

characterization strength weak

hydrogen bonding direct role of metals indirect role of metals motif

198,200 198

199,216 204 200

252,275,284 282 109 185

213,325 197-202

202-7 318

prospects for new technologies spatial influence of metals

hydrogen-bonded

208 206

dimer sheet

hydrostatic pressure hydroxide hyperpolarizability hypothetical structure

252 317 166 159

37,266 319

ice II IX polymorph structure VIII

ICE9 ICSD

I

114 114 110 102

105, 107, 110 309

See Inorganic Crystal Structure Database ILL 12,18,19,21 image plate

neutron detector x-ray detector

iminodiacetic acid IMPT

19 40

282

See intermolecular perturbation theory in situ

diffraction induction

energy information retrieval infra-red

20 224,230

227 292

spectroscopy 164, 191 spectrum 61,65,88, 111 study of polymer electrolytes 121

inhomogeneous mechanism 163 inorganic

reaction 153 supramolecular chemistry 208

Inorganic Crystal Structure Database 255,293

interactionless force field 79 molecule 88

intercalation 168 intercalation-deintercalation reactions 160 interface 161 interference

between intermolecular interactions 322 intermolecular

association 236 bond 240,241

classes of 240 bonding 101 forces 79,319

weak 223 interaction 20,28,34, 104, 105,215

classification 242 library 299 one-dimensional material 38

network visualization 294

orientation 265 intermolecular perturbation theory

227,229,231,297,299 internal

molecular motion pressure

interpolative method interstitial silver cations intramolecular

forces geometry

5 169

74, 76, 79 157

hydrogen bond hydrogen-bonded patterns

319 110 277 276 254 277

inversion center crystallographic

ion transport ionic crystal ionic bond ionic conductivity

isotherm ionic conductor ionization potential ion-pairing IPA ISIS isopropenyl IsoStar isosteric

molecule substitution

isostructural pair isotope effects

internal vibrations isotopic substitution

J ahn-Teller

J

distorted compound effect

Kappa formalism refinement

Karplus relation kinetic energy

density

K

121, 130 105 241 120 157

17 90 79

See pseudo-agostic 12, 13, 18,21

268,270 229,298,299

263 264,266,268,270

259

56 11

83 79

26 39 88

37

kinetic study Kitaigorodskii knowledge base knowledge-based

library software

347

164 176 291

298

prospects for 300 Koch-Wagner self-diffusion isotherm 157 KTiOP04 37

Lagrange multiplier language

L

82

of graphs 275 lattice energy 106,223,306,316,319

static minimization 316 lattice-dynamical

calculations of ADP's Laue diffraction layer structure

of MetCar cluster LiI_xMxMn03 library

of conformational preferences of intermolecular interactions

LiCI04.3H20 light atoms

62 14

147 147

18

299 299

102,114

locating in diffraction experiment 11, 17 LiMn02 17 LiOH.H20 102,105, 114 liquid crystal

approach to polymer electrolytes material

literature references

121 131

to CSD use 294 lithium battery

electrodes 17 rechargeable 120

local spin density 136 LSD See local spin density

M

macrocyclic ring-size 91 tetraamine ligand 93

magic cluster cation 141 number

in MetCars 142

348

magnesium alcoholates diolates

magnetic properties structure

magnetism MAr4 molecule mass spectrum material materials

chemistry design

mathematically precise constraint mathematics matrix

graph set maximum entropy MDCP mean field model mechanical load mechanisms

162 162 224

88,89 12,20

18 257 141 153

16,20,21 130, 163

82 275

281 28,41

309 49

165

solid-state processes 152 melting point 265, 271

phase diagram 265 MEM See maximum entropy MEP See molecular electrostatic potential metal

atom carbonyl clusters

location of hydrogen atoms halide hydride ion

212 205 218

18 202

198,204

selectivity 88 porphyrin 38

metal-ligand interaction 38 metallo-carbohedrenes 135, 141 Metals Data File 293 metastable phases 161 MetCar See metallo-carbohedrene metric characteristics

hydrogen bond pattern metric limitations

hydrogen bond pattern Mg(OHh Mg3Al2Si3012 microstrip neutron detector migration

of chemical species MIMUMBA

284

284 153 67 19

167 300

minimum of potential energy function

mirror plane misdirected valence MM-AOM MM-EPR MM-Redox Mn2Si04 model intermolecular potentials model potential modeling

macromolecular properties molecular crystal structures

moderators molecular

75 253

90 89,93,94

89,91 89,90,94

62 223 317

38 232

12

building unit charge crystal design dimensions

dynamics calculation

246 102, 109

175 101

252,294 74,88,106,316,335

96 electrostatic potential

map overlap analysis

flexibility material mechanics modeling packing property recognition shape structure symmetry

31 238 239

307,310 101

4,72,76,106,306 87,298

263 101 322

81,87,263,265 316 264

molecule-molecule interactions Moller -Plesset

24

fourth order 244 second order 103, 244

MOLPAK 309 MOMEC 81 monoalcohols 256 monohydrate vs. anhydrous 281 Monte Carlo 106,123,309,311

search method 74 morphology 20

control of 264 motif 247,277,280

hydrogen bonded 192 MP2 See Moller-Plesset: second order MP4 See Moller-Plesset: fourth order MPA 309

Mulliken charge population analysis

multi cage growth path multiple phase sample multipolar non-linearity multipole

atomic model moment

multivariate analysis

N

146 107 141 20

330

229 24 23

295

naked molecule and environment 79 nanocrystal 145 nanoparticles 168 nanoscale composites 168 NDB See Nucleic Acids Data Bank negative feedback 167 negative thermal expansion material 17 network 276, 277 neutron 12

diffraction 11,12,105,163,164 high pressure 17,19,20,21 high resolution 18

powder diffractometer 17 structure determination 11 single crystal diffraction 15 source 12

Newton-Raphson 74 nitrito-nitro

thermal isomerization nitro-nitrito

167

166 photoisomerization NLO See non-linear optic

See non-local spin density 109 88

NLSD NMR

spectrum

NO·"ON distance non-bonded

interaction HF calculation

non-covalent interaction non-crystallographic technique non-linear

249

223 33

291,297 164

optical material 23,37,42,259,265 optically active material 330 susceptibilities 42

non-local spin density 136 non-rigid molecule 48

non-stoichiometric structure normal coordinate analysis normal mode

analysis

349

17 77,111

53

anisotropic displacement parameters 53

novel material NQR nuclear reactor nucleation Nucleic Acids Data Bank nucleophilic site

o octapeptide octupolar non-linearity o-ethoxy-trans-cinnarnic acid one-dimensional

coordination complex optical

microscopy spectroscopy

organic metal one-dimensional

organometallic cation chemistry compound crystal engineering solid

oriented nucleation Ostwald's rule outer-sphere selective effect over-constraining

structure solution oxalate anion oxidative addition

at metal center oxides

packing coefficient diagram energy geometry

p

pairwise additive approximation paramagnetic defects parameterization

force field

291 109

12,15 160 292

31

94 330 156

128

169 156 38 38

219 281 211 212 211 161 161 79

126 158

201 65

181 280 271 158

223,235 162

74

350

Paris-Edinburgh cell partially filled d-orbitals particle size Patellamide A pathway pattern

of hydrogen bonds of weaker interactions

pattern-definable intermolecular interaction

Pauling's rules

21 80

162 94

279

275 280

282 7

PDB penetration

See Protein Data Bank 224

See poly(ethylene oxide) 127 124

PEO PEO.LiS03CF3 PEO.NaS03CF3 PE03·LiN(S03CF3)z 129 peptide

cyclic 94 PES spectrum See photoelectron spectrum phase transformation 16 phase transition 16,19,20,165 phenols 256 phenyl

as hydrogen bond acceptor phonon dispersion curve photochemical dimerization

193 65

See photodimerization photodimerization photoelectron spectrum photographic systems photoisomerization

nitro-nitrito photometric devices physical properties Piedfort unit piezoelectricity pigments pi-pi interaction plane twist function plasticity

of coordination center

156 137,140,141,143

157 156 166 166

17,151,275 330 265 168 183 82

of coordination geometry PLUTO

87 73

294 point charge

atomic points-on-a-sphere model polar

crystal direction

polarization poly(ethylene oxide)

230 76,81,82

265,270 270

105, 107, 110 120

chain 127 helix 130

polycrystalline sample 329 polymer electrolyte 119 polymer-salt complex 120 polymorph 156,162,258,285,318

prediction 305,310,315,317 Polymorph Predictor 309,312,316 polymorphic 316

compounds 276 structure 281, 282

polymorphism 7,20,163,304,319,321,331

porphyrin sponge 252 position-sensitive

area detector detector

positive feedback

19 13, 15, 124

167 potassium titanium oxide phosphate potential energy

37 114 37 density

function hypersurface surface theoretical minima

powder diffraction data structure solution

powder diffractometer neutron

precursor Prelog-Ingold-Cahn system preorganization primary

packing pattern structure

principal component analysis principle

64,74,107 298 256 299

13,304,312 315 119

16 17

162 4

87

248 249 295

of least molecular deformation of least motion

161 161 161 of minimal structural change

probability density function Promet3 pro-molecule density property

structure-property relationship protein

46 308

5

12

binding 285 crystallography 6 refinement 38 structure determination 299

Protein Data Bank 9, 255, 292, 298, 299

protein-ligand docking proton

conductivity transfer

pseudo-agostic interaction intermolecular

pseudoinversion center pseudomorph pseudosymmetric structure pseudosymmetry pulsed source

of neutrons pulsed spallation source pyrope

Q

300

156 154

215 216

264,268 161 254

163,255,263

14,15,19,21 See spallation

67

QCC See quadrupole quadrupole coupling constant 109 quadrupole moment 109 quantum wire 149 quantum mechanical

calculation definition of hydrogen bond

103,136 280

6 264,267,268,271

266

quasi-crystal quasi racemate quasi racemic crystal quasi symmetry

internal QUEST quino1

racemate racemic compound Raman

spectroscopy spectrum

rapid data collection rational drug design reaction

field model kinetics rate

reality and force fields

real-time

R

269 293

102,114

268,271 258

156 61,65,111

15 297

103 20

162

75

following structural changes in 17 study of battery discharge 21

rechargeable battery 120

351

recognition of patterns 280

reconstructive topotactic transformation 160 redox

'gas+solid' reaction potential

reduction potential relaxation

of mechanical stress relaxed

bonds and angles repulsion repulsion-dispersion

parameters repulsive force resolution

neutron diffractometer powder diffractometer

resonance retrosynthetic analysis Rietveld analysis

neutron powder diffraction Rietveld refinement rigid body

model motion

rigid bond test rigid molecule test ring

system ring-size Robertson template rotation axis

161 88 94

165

72 224,230

317 226 180

19 14

224 331

12 121,285

307,310,312 47

5 47 47

276,277 279 94

2 253

rule-based force field See force field

s S4 symmetry sample environment Schomaker-Trueblood

257 12, 14, 19,21

treatment of molecular motion 63 scientifically meaningful parameter 75 scoring function 306 search algorithm 308 second derivative 75 secondary

packing pattern 248 structure 249

selectivity chemical 87

self-assembling 219 self-assembly 87

352

sensors shear transformation shortest path silicates silver oxalate simulated annealing simulation

168 160 279

65 156

119,121,318

crystal structure 311 of EPR spectra 91

single crystal 12 diffraction 13, 14, 15

single-crystal-to-single-crystal mode 166 size effect 162 smart window 120 software

CSD System database searching for graph set assignment for neutron diffraction intelligent

293 292 285

20 292

254,258 264

Sohnke group solid solution solid-solid

phase transition solid-state

chemistry device properties reaction

7

8,17,20,21,151 120 303 151 161 161

kinetic aspects structural aspects thermodynamic aspects 161

151 263

reactivity structure

solution structure 87, 96

solvation 79,90 space group 307, 317

dominated by structure type 257 frequency 251,253,263

spallation source 12 pulsed 13

spatial propagation 165 specific surface area 160 spin-crossover 73 spontaneous

polarization 37 resolution 285

square planar coordination 91 square pyramidal coordination 92 stabilization 181 stacking fault 158

static deformation map See deformation density map

statistical analysis 294 steady state

research reactor source of neutrons

steepest descent minimization

21 13,14,15,19

steepness of potential

stereochemical parameter stereoselecti ve crystallization stereo selectivity steric

crowding strain

sterically hindered reaction center strain

energy strained molecule strain-free

bond phosphine

stress strong hydrogen bond structural

change following in real-time

chemistry classes and subclasses defect filiation knowledge mimicry network refinement

constraint in similarity

structure

73

75 123 79 88

71,87 87 71

165 72,88

71

75 71

165 284

16 17

292 163 157 161 292 266 159 123 123 163

correlation determination

8,200,255,295 271

from powder diffraction data modeling optimization visualization

structure-directing interaction

sublimation enthalpy sulfathiazole sulfoxide supergroup-subgroup relationship superionic conductor

119 271

88,89 292,294

183 179 285

267,270 163

17

supermolecule calculation 103 support materials 162 supramolecular

organization 211 salt 218

supramolecular chemistry 20, 297 inorganic 208

supramolecular synthon See synthon surface chemistry 281 surveying reciprocal space 15 symbols 275, 276 synthesis 151 synthon 163,192,247,298,324

inorganic 203 transfer from organic to organometallic

systems 207 systematic potentials 229, 231

T

T-interaction 183 technologies

new 153 temperature scanning 17

diffraction study 16 tephroite 62 tetraarylporphyrin 252 tetrahedral twist angle 94 tetraphenylborate 193 tetraphenylmethane 327 texture 170 theoretical modeling

cluster structure 144 thermal

analysis 164 decomposition 156, 157 isomerization

nitrito-nitro 167 motion 154 parameters 19

thermodynamic function 67 thermodynamics 16 third level

graph set 277 Ti I3C22 141, 147 time-of-flight 12,14,19

Laue diffraction 15 time-resolved

crystallography 164 diffraction experiment 13 diffraction study 16

titanium carbide cluster topochemical

principle reaction

topological analysis of charge density viewpoint

topology electron density

topotactic reaction torsional distribution transferability

of electron density of force field parameter of ligand field parameters

transient species trans-influence transition metal

cluster compound first row

transmission electron microscopy trial and error triflate anion

vibrational states two-dimensional x-ray detector

u uncoupled

353

141

153 153,264

37 276

34 159 299

38 75 90 16

73, 79

135 80,88

38 160

2 124 130 40

vibration 111 vibrational frequency 113

undistorted geometric parameter 72 unitary

graph set 277 universal force field See force field UPACK 309 Urey-Bradley model for 1,3 interaction 76

VALBOND van der Waals

attraction distance interaction radius surface

v

variable temperature diffraction measurements

vibration ellipsoid

81

175 179 327

175,179 254

19 46

354

vibrational energy entropy frequency

computation partition function spectra spectroscopy spectrum

VISTA

67 67

75,88, 110, 111 74 67

154 59, 156 61, lli

294 visualization of chemical structure volume of reciprocal space

87 15

w Wallach's rule 258 water

chain 104, 107, 109, III cluster 105, 109, lli dimer 105,107,237 liquid 109

wavelength dependent effect 15 wavelength-sorted See white beam weak

hydrogen bond 327 interaction 175

weaker hydrogen bond 284

weakly coupled dinuclear copper(II)

white beam techniques wavelength-sorted

x X-H···1t

hydrogen bond interaction

X-H···Ph interaction x-ray crystallography x-ray diffraction

y

z

91

13 14

185, 193 193 193 156

24, 160

17

Z'> 1 zeolite zigzag

254,256,259,264 20,23,32

conformation of PEO chain zirconium carbide cluster ZrW20 S

129 141

17