International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C. ch. 9.6, pp. 814-815

Table 9.6.3.1 

A. G. Orpen,a L. Brammer,b F. H. Allen,c D. G. Watsonc and R. Taylorc

a School of Chemistry, University of Bristol, Bristol BS8 1TS, England,bDepartment of Chemistry, University of Missouri–St Louis, 8001 Natural Bridge Road, St Louis, MO 63121-4499, USA, and cCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England

Table 9.6.3.1 | top | pdf |
Ligand index

Contact atom Ligand class Ligand class identifier
Hydrogen hydride 1.1
tetrahydroborate [({\rm BH}^{-}_{4})] 1.2
Boron borohydrides 2.1
boranes/carbaboranes 2.2
boroles, borylenes, other heteroboracycles 2.3
Carbon carbide (C) 3.1
carbyne/alkylidyne (CR) 3.2
vinylidene/alkenylidene (CCR2) 3.3
acetylide/alkynyl (CCR) 3.4
cyano (CN) 3.5
isocyanides (CNR) 3.6
carbon monoxide (CO) 3.7
thiocarbonyl (CS) 3.8
carbene/alkylidene (CR2) 3.9
vinyl/alkenyl (CRCR2) 3.10
aryl (C6R5) 3.11
acyl [C(O)R] 3.12
alkyl (CR3) 3.13
η-alkenes (C2R4, allenes, etc.) 3.14
alkynes (RCCR) 3.15
[\eta^3] ligands (allyls, etc.) 3.16
[\eta^4] ligands (conjugated dienes, etc.) 3.17
[\eta^5] ligands (dienyls, etc.) 3.18
[\eta^6] ligands (arenes, etc.) 3.19
[\eta^7, \eta^8] ligands 3.20
carbaboranes, boroles 3.21
miscellaneous (CO2, CS2, etc.) 3.22
Nitrogen nitride (N) 4.1
nitrene/imide (NR) 4.2
methyleneamido (N=CR2) 4.3
nitriles (NCR) 4.4
isocyanate, isothiocyanate (NCO, NCS) 4.5
dinitrogen (N2) 4.6
diazonium (N2R), diazoalkanes (N2CR2) 4.7
azide (N3) 4.8
nitrosyl, thionitrosyl (NO, NS) 4.9
amide (NR2) 4.10
amidinate [RNC(R)NR] 4.11
Schiff bases 4.12
phthalocyanines, porphyrins, pyrroles 4.13
pyrazolate, imidazolate and derivatives 4.14
pyridine, polypyridyls (bpy, o-phen) 4.15
pyrazines, pyridazines, pyrimidines 4.16
other N2 ligands (NRNR2, NNR2, NRNR) 4.17
triazenido (RNNNR) 4.18
hydrazones and related species (NR2N=CR) 4.19
oximes 4.20
N-nitrite (NO2) 4.21
amine (NR3) 4.22
borazines 4.23
Oxygen oxo (O) 5.1
hydroxy (OH) 5.2
alkoxy, aryloxy, etc. (OR) 5.3
O-ketones (OCR2), urea 5.4
carboxylates (O2CR) 5.5
oxalate (O2CCO2) 5.6
acetylacetonates [RC(O)CRC(O)CR] 5.7
α,β-diones (e.g. o-quinones) 5.8
carbonate [({\rm CO}^{2-}_3)] 5.9
N-oxides (e.g. pyridine N-oxide) 5.10
nitrate [({\rm NO}^-_3)] 5.11
O-nitrite [({\rm NO}^-_2)] 5.12
dioxygen, peroxides 5.13
phosphine oxides (OPR3) 5.14
phosphate [({\rm PO}^{3-}_4)] 5.15
other P—O anions 5.16
O-dialkyl sulfoxides (OSR2) 5.17
sulfate [({\rm SO}^{2-}_4)] 5.18
other S—O anions (sulfonates, etc.) 5.19
O-SO2 5.20
other oxyanions (e.g. [{\rm ClO}^-_4]) 5.21
aqua 5.22
alcohols (ROH) 5.23
ethers (ROR′) 5.24
miscellaneous ([\eta^2]-acyl, [\eta^2]-CO2, μ-NCO) 5.25
Fluorine fluoride (F) 6.1
fluoroanions ([{\rm BF}^-_4], [{\rm PF}^-_6]) 6.2
Silicon miscellaneous 7.1
Phosphorus phosphorus (P) 8.1
phosphinidenes (PR) 8.2
phosphides (PR2) 8.3
oligo-phosphorus ligands (P3, PR2PR2, PRPR, etc.) 8.4
phosphines (PR3) 8.5
diphosphines (e.g. diphos) 8.6
phosphites [P(OR)3] 8.7
aminophosphines, cyclotriphosphazenyl, misc. P—N ligands 8.8
Sulfur sulfides (S) 9.1
thiolates (SR) 9.2
S-thiocyanate (SCN) 9.3
thioketones, thiourea (S=CR2) 9.4
thiocarboxylates (S2CR) 9.5
thiocarbamates [({\rm S}_2{\rm CN}R^-_2)] 9.6
xanthates (S2COR), dithiocarbonates 9.7
trithiocarbonate [({\rm CS}^{2-}_3)], thioxanthates 9.8
α,β-dithiones 9.9
phosphine sulfides 9.10
dithiophosphinates [({\rm S}_2{\rm P}R^-_2)] 9.11
polysulfur ligands (S2, SSR, etc.) 9.12
thioethers (SR2) 9.13
S-SO2, S-SO3, etc. 9.14
disulfides (RSSR) 9.15
S-dialkyl sulfoxides (R2SO) 9.16
miscellaneous ([\eta^2]-CS2) 9.17
Chlorine chloride (Cl) 10.1
Arsenic arsines (AsR3) 11.1
miscellaneous 11.2
Selenium miscellaneous 12.1
Bromine bromide (Br) 13.1
Tellurium miscellaneous 14.1
Iodine iodide (I) 15.1