Η1 Coordination Mode Research Articles

Chlorido(η6-N2-diphenylphosphanyl-N1,N1-diisopropyl-4-methoxybenzamidine-κP)(triphenylphosphane-κP)ruthenium(II) trifluoromethansulfonate acetone disolvate

In the title compound, [RuCl(C18H15P)(C26H31N2OP)](CF3O3S)·2C3H6O, the RuII ion is coordinated in a three-legged piano stool, half-sandwich-type geometry by a chlorido ligand, a tri­phenyl­phosphine and a tethered η6-(phenyl-p-O-meth­oxy) κ1-P N-di­phenyl­phosphino N′-diisopropyl amidine ligand charge-balanced by a trifluormethansulfonate counter-anion. The η6-coordination mode of the arene incorporated into the structure was generated in situ after addition of methyl tri­fluoro­methane­sulfonate to the neutral η5-arene tethered precursor complex [RuCl(PPh3)(η5:κ1-OC6H4C(NiPr2)=N-PPh2)] in di­chloro­methane solution.

Mechanism of Mo-catalyzed C–S cleavage of thiophene

The Mo(PMe3)6-catalyzed C–S cleavage of thiophene was studied using density functional theory (DFT). A comparison of several possible pathways shows that, the five- and four-coordinated species are determined as two most active catalyst species, and this reaction is the most likely to undergo consecutively the dissociation of two PMe3 groups from Mo(PMe3)6 to give the four-coordinated Mo(PMe3)4, the binding of thiophene to Mo(PMe3)4 in η1-S-mode to give Mo(PMe3)4(η1-S-thiophene), the transformation of Mo(PMe3)4(η1-S-thiophene) into the Mo(PMe3)4(η2-C2,S-thiophene), and the cleavage of the C–S bond of thiophene to give the ring-opened species Mo(PMe3)4(κ2-C2,S-thiophene). The butadiene–thiolate complex (η5-C4H5S)Mo(PMe3)2(η2-CH2PMe2) may generate in the ring-opened species through the departure of one PMe3 group, hydrogen transfer and structural transformation. The thiophene adduct Mo(PMe3)3(η5-thiophene) may originate in Mo(PMe3)4(η2-C2,C3-thiophene) by removing one PMe3 group and changing the η2-coordination mode into η5-coordination mode. The highest formation energy barrier of the thiophene adduct and butadiene–thiolate complex is 20 and 10.4 kcal/mol, respectively, which is easy to cross and supports the facts that the two species can be experimentally observed.

Two tetranuclear 3d–4f complexes: Syntheses, structures and magnetic properties

Abstract The solvothermal reactions of 3,5-bis(trifluoromethyl)benzoic acid (HL) and 2,2′-bipyridine (bipy) with the corresponding metal salts afforded two novel 3d–4f tetranuclear complexes M2Dy2(L)10(bipy)2 (M = Mn 1, Cu 2), which have been characterized by single-crystal X-ray diffraction, infrared spectroscopy, element analyses, powder X-ray diffraction and thermal gravimetric analyses. Complexes 1 crystallizes in the triclinic space group P-1, and the completely deprotonated L ligands possess μ2: η1, η1 and μ2: η2, η1 coordination modes to bridge adjacent metal ions which further connect into 2D layers by hydrogen bonds. Complex 2 crystallizes in the distinct monoclinic space group P21/c, and adjacent metal ions were linked by L ligands with the same coordinated patterns with 1, and supramolecular sheets were formed in the ab plane. Dynamic magnetic susceptibility studies reveal slow magnetic relaxation processes for 2, suggesting SMM type behavior.

Structural Influences in Lithium Pentadienylsilane Complexes

Structurally characterized lithium pentadienyls are very rare. We report the molecular structures of two lithium pentadienyls, [(pmdeta)Li{1-(R3Si)C5H6}] (3) and [(pmdeta)Li{1,5-(R3Si)2C5H5}] (4) (R3Si = Me2(NMe2)Si, pmdeta = N,N,N′,N″,N″-pentamethyldiethylenetriamine). In 3, the pentadienyl carbons adopt an η3 coordination mode, whereas in 4 η1 coordination is found. The origins of the different coordination modes are discussed.

Synthesis and structural characterization of 2D Zn(II), Cd(II), and Co(II) coordination polymers containing 3-chloro-1,2-benzenedicarboxylate and positional isomers of triazole-bipyridine

Three compounds, [Zn2L2(4,4′-bpt)2] n (1), [Cd2L2(3,4′-bpt)(H2O)2] n (2) and {[CoL(3,3′-bpt)(H2O)]∙H2O} n (3) (L = 3-Cl-1,2-benzenedicarboxylate dianion, 4,4′-bpt = 1H-3,5-bs(4-pyridyl)-1,2,4-itriazole, 3,4′-bpt = 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole and 3,3′-bpt = 1H-3,5-bis(3-pyridyl)-1,2,4-triazole), based on three positionally isomeric triazole-bipyridine ligands, were synthesized. Structural analyses of 1–3 reveal diverse 2-D network structures, which are based on different [ML] n (M = Zn, Cd, Co) chains. In the [ZnL] n chains of 1, the carboxylic groups of L connect the adjacent Zn(II) centers with a monodentate bridging coordination mode (μ2-η1 / η1 ). In 2, [CdL] n is a double chain connected by the carboxylic groups of L with μ3-η1 / η2/η2 and μ3-η1 / η1 / η2 bridges. The [CoL] n chains of 3 are formed by the carboxylic groups of L with the μ2-η1 / η2 coordination mode. The powder X-ray diffraction and the thermal stability of 1–3, the luminescent properties of 1 and 2, and the magnetic behavior of 3 have been briefly investigated.

Multi-functional d10 metal–organic materials based on bis-pyrazole/pyridine ligands supported by a 2,6-di(3-pyrazolyl)pyridine with different spanning flexible dicarboxylate ligands: synthesis, structure, photoluminescent and catalytic properties

A series of the novel zinc complexes, Zn3(H2L1)2(ox)3(H2O)2·4H2O (1), Zn(H2L1)(ad)·2H2O (2), Zn2(HL2)2(suc)0.5·(HCOO)·H2O (3), Zn2(HL2)2(glu)·2H2O (4), Zn2(HL2)2 (ad)0.5·(OH)·0.5H2O (5), Zn2(HL2)2(seb)(H2O)·2.5H2O (6), (H2L1 = 2,6-di(5-methyl-1H-pyrazol-3-yl)pyridine, H2L2 = 2,6-di(5-phenyl-1H-pyrazol-3-yl)pyridine, H2ox = oxalic acid, H2ad = adipic acid, H2suc = succinic acid, H2glu = glutaric acid, H2seb = suberic acid) were synthesized hydrothermally from the self-assembly of a Zn(II) ion with different types of the new bi-pyrazolyl pyridine derivative ligands and different spanning flexible dicarboxylic compounds as an auxiliary ligand. They were characterized by elemental analysis, IR and UV–vis spectroscopy, powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction. We found that they are all molecular compounds using the above detections. The structural analysis indicates that the zinc atom in complex 1 is a six-coordinate mode of ZnO3N3, forming a slightly distorted octahedral geometry, while zinc atoms in complexes 2–6 are all penta-coordination modes of ZnO2N3 and ZnON4 in a distorted bipyramidal geometry. The H2L1 ligand is in the form of a μ1–η1–η1–η1 coordination with metallic Zn in 1 and 2; while the HL2 ligand is in a μ2–η1–η1–η1–η1 coordination mode in 3–6. For the oxalate ligand, there are two kinds of coordination modes, μ2–η1–η1–η1–η1 bridging coordination mode and μ1–η1–η1 terminal coordination mode; the coordination mode of glutaric acid ligand is in the form of μ2–η1–η1; suc2− ligand is in the form of a μ4-bridging coordination fashion with each side carboxylate group in a μ2–η1–η1-monodentate mode; the coordination of the adipic acid ligand presents two coordination modes of μ2–η1–η1and μ4–η2–η2; suberic acid ligand acts in a monodentate terminal coordination mode. In addition, thermal behaviors and photoluminescent properties for 1–6 were all performed and are discussed in detail. The catalytic activity of the complexes is evaluated firstly by the reaction of hydrogen peroxide promoted oxidation of cyclohexane and cyclopentane under mild conditions. It is found that the Zn complexes with five different spanning flexible dicarboxylic acids as an auxiliary ligand with oxalic acid, succinic acid, glutaric acid, adipate acid or sebacic acid, respectively, have potential catalytic activity in the oxidation reaction of cyclohexane.

Preparation and Properties of Cyclopentadienyl Ruthenocenium Complexes with 1,2-Disubstituted Benzene Ligands: Competition between Chelate Coordination and Sandwich Coordination

The reactions of [CpRu(NCMe)3]+ and 1,2-disubstituted benzene ligands (L) bearing donor substituents were examined to investigate the consequence of competing coordination modes. 1,2-C6H4(OMe)2 and 1,2-C6H4(SMe)(OMe) produce [CpRu(η6-L)]+-type sandwich complexes with a η6 coordination mode, whereas 1,2-C6H4(SMe)2 forms the chelate complex [CpRu(κ2-L)(NCMe)]+, due to the coordination ability of the donor atoms. 1,2-C6H4(NMe2)2 and 1,2-C6H4(SMe)(NMe2) produce the sandwich complexes or the chelate complexes ([CpRu(κ2-L)(NCMe)n]+; n = 0 or 1) depending on the reaction conditions. The chelate complexes are the kinetic products and are thermally transformed into the sandwich complexes in solution. The hexafluorophosphate (PF6) and bis(trifluoromethylsulfonyl)amide (Tf2N) salts were isolated, and their thermal properties were investigated. The Tf2N salts of the sandwich complexes are room-temperature ionic liquids. The molecular structures were determined crystallographically.

Syntheses and Characterization of Samarium and Erbium Borohydrido Complexes Supported by N‐Aryliminopyrrole Ligand

AbstractReaction of potassium salt of N‐aryliminopyrrole ligand [2‐(2, 6‐iPr2C6H3N=CH)–C4H3NK] (1) with samarium tris‐boro‐hydride [Sm(BH4)3(THF)3] gave a samarium ate complex [η2‐{2‐(2, 6‐iPr2C6H3N=CH)–C4H3N}3Sm(η1‐BH4){K(THF)6] (2); whereas similar treatment with erbium borohydride [Er(BH4)3(THF)3] afforded the mono(iminopyrrolyl) complex [η2‐{2‐(2, 6‐iPr2C6H3N=CH)–C4H3N}Er(η3‐BH4)2(THF)2] (3). In the solid‐state structures, the samarium complex 2 shows a rarely observed η1 and the erbium complex 3 shows a usual η3 coordination mode of the borohydrido ligand.

CunXn]‐Based Coordination Polymers with Bis(4‐iodo‐1H‐pyrazol‐1‐yl)methane and Bis(4‐iodo‐3, 5‐dimethyl‐1H‐pyrazol‐1‐yl)methane: Solvothermal Syntheses, Crystal Structures, and Luminescent Properties

AbstractSolvothermal reactions of CuX (X = Cl, Br, I, CN) with bis(4‐iodo‐1H‐pyrazol‐1‐yl)methane (ipzm) or its methyl‐substituted derivative bis(4‐iodo‐3, 5‐dimethyl‐1H‐pyrazol‐1‐yl)methane (idmpzm) resulted in the formation of three 2D [Cu2X2]n‐based coordination polymers [{Cu(μ‐X)}2(μ‐ipzm)]n [X = Cl (1), Br (2), I (3)], four 1D [CuX]n‐based coordination polymers [{Cu(μ‐CN)}2(μ‐ipzm)]n (4), [{(idmpzm)Cu}(μ‐Cl)]n (5), [{(idmpzm)Cu}(μ‐Br)·MeCN]n (6), [{(idmpzm)Cu}(μ‐I)·0.5MeCN]n (7), and one 1D [Cu6(CN)6]n‐based coordination polymer [{Cu(μ‐CN)}6(idmpzm)3]n (8). Compounds 1–8 were characterized by elemental analysis, IR spectra, and single‐crystal X‐ray diffraction. Compounds 1–3 consist of an unique 2D layer structure, in which the 1D staircase [Cu2X2]n chains are linked by ipzm ligands via the μ‐η1(N)‐η1(N) coordination mode. In 4, two 1D zigzag [CuCN]n chains are linked by μ‐ipzm ligands to form a 1D double chain. Compounds 5–7 have a 1D split‐stair chain derived from connecting [Cu(idmpzm)] fragments via μ‐X (X = Cl, Br, I) bridges, whereas 8 exhibits a 1D scolopendra‐like chain assembled from a 1D [Cu6(CN)6]n chain with idmpzm ligands chelating on the outer central CuI atoms. The luminescence properties of 1–8 along with free ipzm and idmpzm ligands at ambient temperature were also investigated.

Metal-dependent assemblies of an unusual pentanuclear cadmium cluster and a fascinating 3D 4-connected lead-containing framework

Abstract Two new coordination compounds, [Cd5(L)2(OH)Cl3]·7H2O (1) and [Pb3(L)2]·3H2O (2) (H3L = 2,4,6-tris[1-(3-carboxy-2-oxidroxypyridinium)-ylmethyl]-mesitylene), have been synthesized under similar hydrothermal conditions. Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectra, and thermogravimetric analyses. In 1, two L anions bridge five Cd(II) atoms in μ4-η1:η1:η1:η1:η1:η1 coordination modes to furnish an unusual pentanuclear Cd(II) cluster. In 2, each L anion links five Pb(II) atoms in a μ5-η0:η1:η1:η0:η2:η1:η0:η2:η1 coordination fashion to generate a fascinating 3D trinodal 4-connected net with point symbol of (62·84)(4·63·82)(42·62·82). The differences between 1 and 2 indicate that metal centers may have significant effects on their final structures. In addition, compound 1 shows an emission at 404 nm when it was excitated at 341 nm.

On the structure and fluxionality of mononuclear complexes of naphthalene: A DFT investigation of (naphthalene)MCp (M = Sc, V, Mn, Fe, Ni) and related complexes

The coordination modes of naphthalene to a MCp metal moiety has been investigated in the series of first-row transition metals. Depending on the electron-richness of M, the coordination modes of naphthalene in the ground state configuration can be η2, η4 or η6. The η3 or η10 coordination mode are also possible in high-energy minima which are predicted to be reaction intermediates in haptotropic migration mechanisms interconverting degenerate ground state structures. Except for the M=Sc case, all the inter-ring haptotropic exchanges occur through a transition state or intermediate in which the metal moiety is bonded in an exocyclic way to the naphthalene ligand.

Pincer-Ligated Nickel Hydridoborate Complexes: the Dormant Species in Catalytic Reduction of Carbon Dioxide with Boranes

Nickel pincer complexes of the type [2,6-(R(2)PO)(2)C(6)H(3)]NiH (R = (t)Bu, 1a; R = (i)Pr, 1b; R = (c)Pe, 1c) react with BH(3)·THF to produce borohydride complexes [2,6-(R(2)PO)(2)C(6)H(3)]Ni(η(2)-BH(4)) (2a-c), as confirmed by NMR and IR spectroscopy, X-ray crystallography, and elemental analysis. The reactions are irreversible at room temperature but reversible at 60 °C. Compound 1a exchanges its hydrogen on the nickel with the borane hydrogen of 9-BBN or HBcat, but does not form any observable adduct. The less bulky hydride complexes 1b and 1c, however, yield nickel dihydridoborate complexes reversibly at room temperature when mixed with 9-BBN and HBcat. The dihydridoborate ligand in these complexes adopts an η(2)-coordination mode, as suggested by IR spectroscopy and X-ray crystallography. Under the catalytic influence of 1a-c, reduction of CO(2) leads to the methoxide level when 9-BBN or HBcat is employed as the reducing agent. The best catalyst, 1a, involves bulky substituents on the phosphorus donor atoms. Catalytic reactions involving 1b and 1c are less efficient because of the formation of dihydridoborate complexes as the dormant species as well as partial decomposition of the catalysts by the boranes.

Synthesis, structure and properties of a two-dimensional iron(II) metal-organic framework

Reaction of FeSO4·7H2O with 5-(isonicotinamido)isophthalic acid (H2INAIP) in the presence of NaOH results in the formation of a two-dimensional network [Fe(INAIP)(H2O)]n·2nH2O. In the complex, each INAIP2− ligand links three Fe(II) atoms to give a double-chain structure using its two carboxylate groups in μ 1–η 1:η 1 and μ 2–η 1:η 1 coordination modes. The chains are interlinked to form a layer structure through Fe–N interactions, which it is extended to a three-dimensional supramolecular structure by H-bonding interactions. The thermal and magnetic properties of the complex were investigated, and antiferromagnetic interactions were observed. Moreover, the adsorption behavior shows that the title complex has obviously selective adsorption of CO2 over N2 after the removal of the solvent molecules within the pores.

Electronic structure and coordination chemistry of phenanthridine ligand in first‐row transition metal complexes: A DFT study

AbstractThe geometric parameters, electronic structures, and haptotropic migration of a series of hypothetical compounds of general formula CpM(C13H9N) and (CO)3M(C13H9N) (M = fist row transition metal, Cp = C5H5, and C13H9N = phenanthridine ligand) are investigated by means of the density functional theory. The phenanthridine ligand can bind to the metal through η1 to η6 coordination mode, in agreement with the electron count and the nature of the metal, showing its capability to adapt itself to the electronic demand of the metal as well as to the polycyclic aromatic hydrocarbons. In the investigated species, the most favored closed‐shell count is 18‐electron except for the Ti and V models which are deficient open‐shell 16‐electron configuration. This study has shown the difference in coordination ability of this heteropolycyclic ligand: the coordination of the central C5N ring is less favored than the terminal C6 rings, in agreement with the π‐electron density localization. Most of the investigated complexes are expected to exhibit a rich fluxional behavior. This flexibility favors the possibility for the existence of several isomers as well as their interconversion through haptotropic shifts. © 2012 Wiley Periodicals, Inc.

Bis(allyl)gallium Cation, Tris(allyl)gallium, and Tetrakis(allyl)gallate: Synthesis, Characterization, and Reactivity

A series of cationic, neutral, and anionic allylgallium complexes has been isolated and fully characterized. It includes neutral [Ga(η(1)-C(3)H(5))(3)(L)] (1, L = THF; 2, L = OPPh(3)), cationic [Ga(η(1)-C(3)H(5))(2)(THF)(2)](+)[A](-) (3, [A](-) = [B(C(6)F(5))(4)](-); 4, [A](-) = [B(C(6)H(3)Cl(2))(4)](-)), as well as anionic [Cat](+)[Ga(η(1)-C(3)H(5))(4)](-) (5, [Cat](+) = K(+); 6, [Cat](+) = [K(dibenzo-18-c-6](+); 7, [Cat](+) = [PPh(4)](+)). Binding modes of the allyl ligand in solution and in the solid state have been studied comparatively. Single crystal X-ray analyses revealed a four-coordinate neutral gallium center in 2, a five-coordinate cationic gallium center in 4 and [4·THF], and a four-coordinate anionic gallium center with a bridging μ(2)-η(1):η(2) coordination mode of the allyl ligand in 6. The reactivity of this series of allylgallium complexes toward benzophenone and N-heteroaromatics has been investigated. Counterion effects have also been studied. Reactions of 1 and 5 with isoquinoline revealed the first examples of organogallium complexes reacting under 1,2-insertion with pyridine derivatives.

Spacer length-controlled assembly of [CunIn]-based coordination polymers from CuI and bis(4-phenylpyrimidine-2-thio)alkane ligands

Reactions of CuI with bis(4-phenylpyrimidine-2-thio)alkane ligands with different spacer lengths, [(phpy)(CH2)n(phpy)] (phpyH = 4-phenylpyrimidine-2-thiol; n = 1, bphpym; n = 2, bphpye; n = 3, bphpypr; n = 4, bphpyb; n = 5, bphpyp; n = 6, bphpyh), afforded a set of six [CunIn]-based coordination polymers, [{Cu(μ3-I)}2(phpym)]n (1), [{Cu(μ3-I)}4(bphpye)]n (2), [{(MeCN)Cu3(μ-I)2(μ4-I)}2(bphpypr)2]n (3), [{((MeCN)Cu)(μ-I)}2(bphpyb)]n (4), [{Cu2(μ-I)(μ3-I)}2(bphpyp)2]n (5) and [{((MeCN)Cu)(μ3-I)}2{Cu(μ-I)}2(bphpyh)2]n (6), respectively. Compounds 1–6 were characterized by elemental analysis, IR and single-crystal X-ray crystallography. 1 and 2 consist of an unique 2D network in which the 1D staircase [Cu2I2]n chains are linked by phpym or phpye ligands via the μ-η1(N)-η1(N) or μ-η1(N),η1(S)-η1(N),η1(S) coordination modes, respectively. Complexes 3 and 5 consist of double butterfly-shaped {(MeCN)Cu3(μ-I)2(μ4-I)}2 units or chair-like [Cu2(μ-I)(μ3-I)]2 units that are linked to their neighboring ones by pairs of bphpypr or bphpyp bridges to form a 1D double chain. 4 contains a 1D zigzag chain assembled by dimeric [{(MeCN)Cu}(μ-I)]2 cores and bphpyb ligands. In 6, unique 1D tandem-rhomboid [Cu2I2]n chains are connected by dphpyh ligands to form a 2D staircase network. In addition, the photoluminescent properties of 1–6 in the solid state at ambient temperature were investigated.

Modeling of the molecular and electronic structures of some mono- and biosmium complexes of fullerene C60

The modeling of the molecular and electronic structures of the following mono- and biosmium complexes of fullerene C60 was performed by quantum chemical methods (MNDO/PM3 and DFT/PBE): (η2-C60)[Os(PPh3)2(CO)CNMe], (η2,η2-C60)[Os(PPh3)2(CO)(CNMe)]2, (η2-C60)[Os(PH3)2(CO)H], (η2,η2-C60)[Os(PH3)2(CO)H]2, (η2-C60)[Os(PH3)2(CO)CNMe], (η2,η2-C60)[Os(PH3)2(CO)CNMe]2, and (5-C60H5)[Os(C5H5)], (5, 5-C60H10)[Os(C5H5)]2.The osmium atoms in the first six complexes are η2-coordinated by fullerene C60. In the last two complexes, the η5-coordination mode is observed. The structures of the radical anions of these complexes were calculated. The energies of the frontier orbitals were evaluated. The acceptor properties of the complexes are discussed. The electron affinities were estimated in two ways: from the energy of the lowest unoccupied molecular orbital (LUMO) and as the energy difference between the neutral molecule and its radical anion.

Simultaneous End-On/Side-On Coordination Modes of a Diphosphorus Tetrahedral Complex Imposed by Pre-organization of Oligometallic CuI Acceptors

The reaction of the [{CpMo(CO)(2)}(2)(μ,η(2):η(2)-P(2))] (Cp=cyclopentadienyl) metallo-ligand 2 with pre-organized Cu(I) bi- and trimetallic precursors afforded new coordination complexes with unprecedented coordination modes for a Mo(2)P(2) complex. Variable-temperature solution and solid-state (31)P NMR spectroscopy measurements were performed and X-ray diffraction studies revealed an η(2):η(1) coordination mode for the Mo(2)P(2) unit of 2 in the Cu(I) bimetallic complexes 3 and 4. DFT calculations were carried out to highlight the bonding situation of this unprecedented coordination mode in the Cu(I) bimetallic compound 3. It is built up from a side-on coordination of the P-P σ bond to one copper ion and from the interaction of the lone pair of one phosphorus atom with the second copper ion. The remaining available lone pair of the second phosphorus atom can be involved as well to interact with an additional metal centre, as evidenced in the Cu(I) trimetallic compound 5 in which an η(2):η(1):η(1) coordination mode of the ligand 2 is observed. Derivative 3 can be used as a molecular clip to obtain discrete π-stacked dimers through a ligand exchange reaction between acetonitrile ligands and cyano-capped π-conjugated systems, indicating the stability of the new η(2):η(1) coordination mode.

Neutral and Cationic Gold(I) Complexes with π-Conjugated Phosphasilene Ligands

A series of neutral and cationic Au(I) complexes incorporating π-conjugated phosphasilene ligands stabilized by the bulky 1,1,3,3,5,5,7,7-octa-R-substituted s-hydrindacen-4-yl (Rind) groups have been synthesized. X-ray crystallographic studies show the η1-coordination mode of the phosphasilene ligand, accommodating the linear trans two-coordinate geometry around the gold center. While the metal coordination slightly enhances the intensity of the strong π–π* absorption of the phosphasilene chromophores, the phosphashilene π-conjugation is not extended through the Au atom.

Poly[[(1,10-phenanthroline){μ3-2,2′,2′′-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetato}cadmium] 0.42-hydrate

The asymmetric unit of the title complex, {[Cd(C9H7N3O6S3)(C12H8N2)]·0.42H2O}n, contains a CdII atom, one doubly deprotonated 2,2′,2′′-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid ligand (HTTTA2−), a 1,10-phenanthroline (phen) ligand and a fractionally occupied water mol­ecule [site occupancy = 0.421 (15)]. The CdII atom is six-coordinated within a distorted octa­hedral coordination geometry. Six coordination arises from four O atoms derived from three different HTTTA2− ligands, and two N atoms of the chelating phen mol­ecule. The incompletely deprotonated triazine ligand adopts a μ3-η1:η1:η2 coordination mode, resulting in the formation of chains along the c axis based on Cd2O2 dimeric units. Adjacent chains are stacked through π–π stacking [3.533 (2) Å between phen and triazine rings] and C—H⋯O inter­actions, forming supra­molecular sheets in the ab plane. Intra-and intermolecular O—H⋯O hydrogen bonds are also observed.