Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given. Table 1. Overview of the 20 complexes comprising the reference data set. The label, chemical formula, molecular charge, multiplicity (2S+1), iron oxidation state (OS), iron coordination number (CN) and the identifier in the Cambridge Crystallographic Data Centre (CCDC) are given.
# Name[a] Charge 2S+1 OS CN CCDC ID Ref.
1 [Fe(OEP)(CO)] 0 1 2 5 YEQPOA 98
2 [Fe(bipy)3](ClO4)2 2 1 2 6 CIDBIA 99
3 [Fe(phen)3](ClO4)2 2 1 2 6 FEPHNB10[b] 100
4 [Fe(terpy)2]Cl2 2 1 2 6 DANMOU/XENWES 101
5 Na[(DBC)(THF)2][Fe(TPP)(OPh)] -1 5 2 5 SUCWES[c] 102
6 [Fe(LN4)(NCS)2] 0 5 2 6 HIDGOR 103
7 [Fe(phen)2Cl2] 0 5 2 6 REZHEL[d] 104
8 Na[Fe(CH3CO2)TPpivP] -1 5 2 5 FEXBAL10 105
9 [Fe(OEP)] 0 3 2 4 DEDWUE 106
10 [Fe(TPP)] 0 3 2 4 TPORFE01 107
11 [Fe(bipy)3](ClO4)3 3 2 3 6 CIDBIA[e] 99
12 [Fe(phen)3](ClO4)3 3 2 3 6 FEPHNB10[e] 100
13 [Fe(terpy)2](ClO4)3 3 2 3 6 DANMOU/XENWES[e] 101
14 [Fe-trans-(cyclam)(N3)2]PF6 1 2 3 6 FEVKAS 108
15 [Fe(OEP)(PyMe2)2](ClO4) 1 2 3 6 VOFLOR 109
16 [Fe(N4Py)(O)](ClO4)2 2 3 4 5 PASREH 110
17 [Fe(cyclam-acetate)(N)]PF6 1 2 5 5 XEBWOQ[f] 111
18 [Fe(Me3cyclam-acetate)(N)](PF6)2 2 1 6 5 TAVGAZ[F] 112
19 [N(C2H5)4][FeCl(C22H34N4O5)] -1 5 4 5 JESGUJ 113
20 [Fe(C33H37N4)Cl] 0 6 3 5 SUZXEQ 114
[a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand. [a] The following abbreviations are used in this column: OEP = dianion of octaethylporphyrin, bipy = 2,2′-bipyridine, phen = 1,10-phenanthroline, terpy = 2,2′:6′2′′-terpyridine, DBC = dibenzo-18-crown-6, THF = tetrahydrofuran, TPP = tetraphenylporphyrinate, LN4 = N-[(1-H-imidazol-4-yl)methylene]-N′-(1-pyridin-2-yl-ethylidene)-2,2-dimethyl-propane-1,3-diamin, TPpivP = ′′pivalamide-picket-fence′′ porphyrin, cyclam = 1,4,8,11-tetraazacyclotetradecane, C22H34N4O5 = tetra-anion of 1,4,8,11-tetraaza-13,13-diethyl-2,2,5,5,7,7,10,10-octamethyl-3,6,9,12,14-pentaoxocyclote-tradecane, C33H37N4 = dianion of 3,10,13,20-tetraethyl-4,9,14,19-tetra­methyl­penta­cyclo-tetracosa-2,4,6,8(23),9,12,14,16,18(21),19-decaene]. [b] Crystal structure contains µ-oxo-bis(trichloroferrate(III)) counteranion. [c] Crystal structure for (2,6-dichloro)OPh ligand. [d] Crystal structure from ferric analogue. [e] Crystal structure from ferrous analogue. [f] Crystal structure with azide ligand.