127795-40-8

Basic information

• Product Name: iron(II) thiocyanate
• CAS NO: 127795-40-8
• Molecular Weight: 172.014
• Mol File: 127795-40-8.mol
• Article Data: 29

Chemical Properties

• CAS DataBase Reference: iron(II) thiocyanate(CAS DataBase Reference)
• NIST Chemistry Reference: iron(II) thiocyanate(127795-40-8)
• EPA Substance Registry System: iron(II) thiocyanate(127795-40-8)

Safety Data

• Hazardous Substances Data: 127795-40-8(Hazardous Substances Data)

Upstream product

• 592-85-8 mercury(II) thiocyanate 
• 333-20-0 potassium thioacyanate 
• 19229-76-6 iron(III) 
• 302-04-5 Thiocyanate 
• 4119-52-2 iron(II) thiocyanate 
• 7439-89-6 iron(II) 
• 4119-52-2 iron(III) thiocyanate 
• 2092-17-3 barium thiocyanate 
• 1701-93-5 silver thiocyanate 
• 7705-08-0 iron(III) chloride 
• 767234-62-8 iron(II) carbonate 
• 3129-90-6 isothiocyanic acid 
• 463-56-9 thiocyanic acid 
• 7439-89-6 iron 

Downstream Products

• 61406-91-5 1,2-Dimethylcyclohexylthiocyanat 
• 463-56-9 thiocyanic acid 
• 124-38-9 carbon dioxide 
• 7664-93-9 sulfuric acid 
• 7553-56-2 iodine 
• 540-72-7 sodium thiocyanide 
• 7783-06-4 hydrogen sulfide 
• 14808-79-8 Sulfate 
• 4119-52-2 iron(III) thiocyanate 
• 460-19-5 ethanedinitrile 
• 74-90-8 hydrogen cyanide 
• 7664-41-7 ammonia 
• 64-19-7 acetic acid 
• 7439-89-6 iron 

Relevant articles and documents

A thermal- and light-induced switchable one-dimensional rare loop-like spin crossover coordination polymer

Rare loop-like isostructural one-dimensional coordination polymer (1D-CP) systems formulated as {Fe(DPIP)2(NCSe)2}n·4DMF (1) and {Fe(DPIP)2(NCSe)2}n·4DMF (2) were obtained by self-assembling FeII and pseudohalide NCX-(X = S, Se) ions in presence of the V-shaped bidentate bridging ligand, namely, N,N′-dipyridin-4-ylisophthalamide (DPIP), and were characterized by elemental analysis, IR spectroscopy, TGA, single crystal X-ray diffraction and powder X-ray diffraction. The magnetic studies show that complex 2 undergoes a complete thermally induced spin crossover (SCO) behavior centered at T1/2 = 120 K with ca. 5 K thermal hysteresis loop and light-induced excited spin state trapping effect (LIESST) with TLIESST = 65 K. However, either the homologous X = S (1) or the desolvated form of complex 2 is high spin at all temperatures, proving further the concerted synergy for the SCO of 2 between the intrinsic ligand field and that indirectly induced via hydrogen bond interaction. The current results provide valuable information for the design of new 1D SCO systems via the rational control of the cooperated effects derived from the intramolecular coordination bond and the intermolecular supramolecular interactions.

Three new iron(II) thiocyanato coordination polymers based on 4,4′Bipyridine as ligand and the influence of methanol on their structures

Reaction of iron(II) thiocyanate with 4,4-bipyridine (bipy) in methanol leads to the formation of three new solvates of different composition depending on the reaction conditions: At room temperature two new ligand-rich 1:2 (1:2 = ratio between metal and N-donor ligand) polymorphic forms [Fe(NCS) 2(bipy)2·2MeOH]n (1l) and [Fe(NCS) 2(bipy)(MeOH)2·(bipy)]n (III) are obtained, whereas solvothennal conditions leads to the formation of the new ligand-deficient 1:1 compound [{Fe(NCS)2(bipy)(MeOH)} 2]n (2). AU crystal structures were determined by X-ray single crystal structure analysis. In the crystal structure of modification II the metal atoms are coordinated by four bridging bipy ligands, which connect them into layers. The methanol molecules occupy voids in the structure. Compared to II in modification 1II the crystal structure contains of linear Fe-bipy-Fe chains, which are further connected by hydrogen bonds between coordinating MeOH and noncoordinated bipy ligands into layers. The ligand-deficient 1:1 compound 2 shows a completely different coordination topology with, linear Fe-bipy-Fe chains, which are connected by coordinating methanol molecules into double-chains. In all compounds the thiocyanato anions are terminal TV-bonded to the metal atoms. Investigation of the thermal behavior of compound II shows a two-step decomposition, in which ligand-deficient intermediates are formed. Magnetic measurements on II reveal Curie-Weiss paramagnetism with increasing antiferromagnetic interactions on cooling.

Two novel high-dimensional iron(ii) coordination polymers modeled by semi-rigid tetrapyridines

Two new iron(ii) coordination polymers with the formula [Fe(TPOM)(SCN) 2]·2(HN(CH3)2)·4(H2O) (1, TPOM = tetrakis(4-pyridyloxymethylene)methane) and [Fe(TPOM2)(SCN) 2]·2(CH3OH) (2, TPOM2 = tetrakis(3- pyridyloxymethylene)methane), have been synthesized and characterized by elemental analysis, IR spectroscopy, TGA, magnetic measurements and X-ray single-crystal diffraction. Compound 1 crystallizes in the orthorhombic space group Cccm, and exhibits a 3D porous pts framework in which the Fe II(NCS)2 units are linked by the tetra-topic TPOM ligands. In contrast, compound 2 crystallizes in the monoclinic space group C2/c, whose crystal structure consists of a 2D sheet formed by the connection of Fe II(NCS)2 units and tetra-topic TPOM2 ligands. Interestingly, every 2D sheet interleavingly stacks over each other to totally construct a [4] tiling structure with a plane net signature of [122] 4[4·4·4·4]. Temperature-dependent SQUID under variable external pressure and X-ray diffraction measurements indicate that the iron(ii) ions in 1 and 2 remain in the high spin state over the temperature range of 2-300 K.

Effect of metal dilution on the thermal spin transition of [Fe xZn1-x (bapbpy)(NCS)2]

This study reports on the effects of zinc dilution on the structure and magnetic properties of the mononuclear two-step spin-crossover compound [Fe(bapbpy)(NCS)2] (1; bapbpy = N6,N6′-di(pyridin-2-yl)-2, 2′-bipyridine-6,6′-diamine). The zinc analogue of 1, [Zn(bapbpy)(NCS)2] (3), was synthesized and characterized by X-ray powder diffraction, which suggests different structural features from 1. The crystal structure of the related compound [Fe(bapbpy)(NCS)]2[Zn- (NCS)4]·3DMF (4) was determined by single-crystal X-ray diffraction. Unlike the hexacoordinate FeII in 1, the ZnII ions in 4 are pentacoordinate. Nine diluted powder samples [FexZn1-x (bapbpy)(NCS) 2] were prepared with iron fractions of x = 0.89, 0.81, 0.76, 0.65, 0.60, 0.53, 0.44, 0.38, and 0.24. According to powder X-ray diffraction and infrared spectroscopy, the phase of compound 1 is retained in the zincdiluted samples when x > 0.53. At higher dilutions (i.e., when x a single-step SCO material at x = 0.76. Upon additional increase of the zinc contents, the cooperativity of the SCO gradually vanishes to lead to a noncooperative SCO material at the lowest iron fraction studied (x = 0.24). Despite the different coordination properties of the bapbpy ligand towards FeII and ZnII, the spin crossover of the hexacoordinate FeII complex is robust enough to withstand dilution into a magnetically silent ZnII phase that is structurally different from that of the iron compound.

Highly Ordered, Self-Assembled Monolayers of a Spin-Crossover Complex with In-Plane Interactions

For the technological integration of molecular switches in electronic devices, self-assembling nanomaterials of such switches are highly sought after. The syntheses of a new tetrapyridyl ligand bearing a C12 alkyl chain and two N?H bridges (compound 1) and of its iron(II) complex [Fe(1)(NCS)2] (compound 2), are described. Magnetic susceptibility data for bulk samples of 2 confirmed their gradual spin-crossover properties. The self-assembly of 1 and 2 on highly ordered pyrolytic graphite surfaces (HOPG) was investigated by Scanning Tunneling Microscopy (STM). Both compounds 1 and 2 formed ordered monolayers after deposition by drop casting. The patterns of the two compounds are very different, which is attributed to the fundamentally different hydrogen bonding networks before and after coordination of Fe(NCS)2 to the tetradentate chelate. Two possible models for the self-assembly of 1 and 2 are provided. This work suggests that it is possible to design molecular switches that self-assemble on surfaces in highly ordered monolayer films. This is a significant step in the development of spin-switching materials, which may streamline the integration of molecular switches in for example memory and sensing devices.

Mono- and heteroligand iron(II) complexes with tris(3,5-dimethylpyrazol-1-yl)methane

Coordination compounds of iron(II) thiocyanate with tris(3,5-dimethylpyrazol-1-yl)methane (HC(3,5-Me2Pz)3), [Fe(HC(3,5-Me2Pz)3)2](NCS)2] (I) and [Fe(HC(3,5-Me2Pz)3)(Рhz)(NCS)2] · H2O (II), where Рhz is phthalazine, are synthesized. The complexes are studied by X-ray diffraction analysis, diffuse reflectance and IR spectroscopy, and static magnetic susceptibility measurements. The single crystals are obtained, and the molecular and crystal structures of complex II and compounds [Fe(HC(3,5-Me2Pz)3)(3,5-Me2Pz)(NCS)2] · С2H5OH (III), where 3,5-Me2Pz is 3,5-dimethylpyrazole, and [Fe(HC(3,5-Me2Pz)3)2][Fe(HC(3,5-Me2Pz)3)(NCS)3]2 (IV) are determined (CIF files CCDC 1415452 (II), 1415453 (III), and 1415454 (IV)). The study of the temperature dependence μeff(Т) in a range of 2–300 K shows exchange interactions of the antiferromagnetic character between the iron(II) ions in complexes I and II.

Syntheses, crystal structures, and IR spectra of isonicotinamide- isonicotinamidium bis(isonicotinamide)-tetrakis(isothiocyanato)ferrate(III) and isonicotinamidium chloride

Reaction of iron(III) thiocyanate with isonicotinamide (inia) in ethanol leads to formation of a dark red, air stabile crystalline iron(III) compound of composition [iniaH·inia][Fe(inia)2(NCS-N)4]. Single-crystal X-ray diffraction analysis shows the triclinic P-1 space group with unit cell parameters: a = 8.2440(4) A, b = 9.5540(3) A, c = 11.2590(5) A, = 93.945(4)°, β = 95.554(4)°, γ = 96.285(3)°, and Z = 1. The iron compound contains [iniaH·inia] + cations and [Fe(inia)2(NCS-N)4]- anions, which are held together by ionic interactions and hydrogen bonding. The Fe(III) is octahedrally coordinated by six nitrogens, four from NCS- in the equatorial plane and two from inia occupying axial positions. The [iniaH]Cl has been formed by reaction of inia with hydrochloric acid. [iniaH]Cl crystallized in the monoclinic C2/c space group with unit cell parameters: a = 25.156(5) A, b = 5.095(1) A, c = 12.747(3) A, and Z = 8. Both compounds have also been characterized by elemental analyses and infrared spectroscopy. Structural and infrared spectral data are compared with data of similar compounds in the literature. 2014

Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(ii) derivatives: Magnetism, photomagnetism and cooperativity

The syntheses, crystallography and magnetic properties of a series of compounds of formula trans-[FeII(L1)2(NCX) 2] (X = S, Se, BH3 (1-3)), cis-[FeII(L 2)(NCX)2]·CH2Cl2 (X = S, Se, BH3 (4-6)) and trans-[FeII(L3)(NCX) 2]n (X = S, Se (7-8)) are described (L1 = 6-chloro-N2,N2-diethyl-N4,N4- di(pyridin-2-yl)-1,3,5-triazine-2,4-diamine, L2 = 6,6′-(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diyl)bis(N 2,N2-diethyl-N4,N4-di(pyridin-2-yl)- 1,3,5-triazine-2,4-diamine, L3 = 6,6′-(1,4,10,13-tetraoxa-7,16- diazacyclooctadecane-7,16-diyl)bis(N2,N2,N 4,N4-tetra(pyridin-2-yl)-1,3,5-triazine-2,4-diamine)). The magnetostructural properties of 1-8 have been probed in detail by variable temperature magnetic measurements and crystallographic methods. 1-6 display mononuclear structures while 7 and 8 form 1-D chain structures. Complexes 4-6 have the potential to form 1D-chains via L2 bridging, but instead form mononuclear complexes. Magnetic studies show that complexes 1, 2, and 4 remain in the high-spin (HS) state at all temperatures. An aged, dry, powdered sample of 3 gives an abrupt HS to LS transition (T1/2 = 200 K), while a freshly prepared, powdered sample of 3·1.5H2O displays thermal hysteresis (Δ = 7 K). Complexes 5, 6 and 7 undergo a gradual spin transition with T1/2 values of 100 K, 150 K and 130 K, respectively. Cooperativity parameters are compared, with 3 showing cooperativity (positive C) and 5 and 6 showing anticooperativity. Photomagnetic LIESST (light induced excited spin state trapping) studies were performed on complexes 5 and 6 and reveal T(LIESST) values lower than 60 K. An attempt has been made to understand the electronic structure of complex 3 and its cooperativity behaviour using density functional methods, the calculations reproducing the sign and, in part, the magnitude of the cooperativity.

Syntheses, crystal structures, and spectral characterization of an asymmetrically substituted 1,2,4-triazole and its iron(II) complex

One new asymmetrically substituted 1,2,4-triazole, 4-amino-3-(p- bromophenyl)-5-(2-pyridyl)-1,2,4-triazole (L), and its iron(II) complex, trans-[FeL2(NCS)2] (1), have been synthesized and characterized by elemental analyses, FT-IR, 1H NMR, ESI mass spectra, and single-crystal X-ray crystallography. Crystallographic studies revealed that 1 contains a distorted octahedral [FeN6] core with two trans NCS-. Each L adopts a chelating bidentate coordination via N of pyridyl and one N of the triazole ring. Magnetic susceptibility measurements indicated that 1 remained in a high-spin state between 1.8 and 300 K.

Coordination-driven self-assembly of a series of dinuclear M2L2mesocates with a bis-bidentate pyridylimine ligand

Four isostructural dinuclear M2L2mesocates of the general formula [M2(NCS)4(L)2]·4.5MeOH (1M; M = Mn, Fe, Co, Zn) were constructed by using the coordination-driven self-assembly of the [M(NCS)2] precursor and the flexible bis-bidentate pyridylimine Schiff base ligand L (L = 4,4′-(1,4-phenylenebis(oxy))bis(N-(pyridin-2-ylmethylene)aniline). The centrosymmetric M2L2mesocate forms through the side-by-side coordination of two L ligands to a pair of M(ii) ions. The mesocates exhibit a reversible temperature induced desolvation-solvation behavior without losing their structural integrity. The activated1Co, as the representative M2L2mesocate, shows an exceptionally high MeOH vapour uptake capacity of 481.9 cm3g?1(68.8 wt%) at STP with good recyclability. Notably, it also exhibits CO2adsorption with an uptake capacity of 20.2 cm3g?1(3.6 wt%) at room temperature and 1 bar.

Coligand and solvent effects on the architectures and spin-crossover properties of (4,4)-connected iron(II) coordination polymers

The self-assemblies of 1,4-bis(pyrid-4-yl)benzene (bpb) and Fe(NCX)2 (X = S, Se, BH3) afforded six coordination polymers with the general formula of [Fe(bpb)2(NCX)2]·Y (X = S and Y = 3C2H5OH·2.5H2O for complex 4, X = S and Y = 2C2H5OH for 5, X = Se and Y = 2C2H5OH·H2O for 6, X = Se and Y = 0.67CH2Cl2·1.33C2H5OH·0.67H2O for 7, X = BH3 and Y = 3C2H5OH·2H2O for 8, X = BH3 and Y = 2CH2Cl2·2C2H5OH for 9). The frameworks of complexes 4 and 5 with the NCS- anion as coligand are supramolecular isomers, of which complex 4 features a threefold self-interpenetrated three-dimensional (3D) CdSO4-type topological structure with a Schl?fli symbol of 65·8, and complex 5 is a two-dimensional (2D) 44 rhombic grid network. These two complexes are purely high-spin systems. Complexes 6 and 7 with the NCSe- anion as coligand, both having the 3D 65·8 CdSO4-type framework, show gradual and incomplete spin-crossover behaviors with transition temperature T1/2 being equal to 86 and 96 K, respectively. The usage of NCBH3- anion as coligand leads to the formation of 2D 44 rhombic grid networks for both complexes 8 and 9, which undergo relatively abrupt, complete spin crossover with T1/2 being equal to 247 and 189 K, respectively. The structural divergences are attributed to the coligands NCX- (X = S, Se, BH3) and solvent molecules. Meanwhile, a significant coligand effect is observed on the spin-crossover behaviors of these complexes, and the completeness and transition temperature of spin-state conversion depends on the nature of the coligand, that is, T1/2(NCS-) 1/2(NCSe-) 1/2(NCBH3-). These results further facilitate the design and synthesis of spin-crossover complexes with spin-state conversion.