Synthesis,Characterization and Crystal Structure of 4,5-Bis(Cyclohexanecarbonylthio)-1,3-dithiolane-2-thione Crystal

Abstract  

A new crystal of 4,5-bis(cyclohexanecarbonylthio)-1,3-dithiolane-2-thione has been prepared at room temperature and characterized by elemental analysis, UV–Vis–NIR absorption spectrum and X-ray single crystal determination. The complex crystallized in triclinic space group P-1 with unit cell dimensions a = 5.37370(10) ?, b = 12.8618(2) ?, c = 15.2481(2) ?, α = 74.8530(10)°, β = 80.6000(10)°, γ = 85.9550(10)°, V = 1003.18(3) ?³, Z = 2, D _x = 1.3861(1) g cm⁻³. The X-ray structure determination revealed that the crystal is centered-symmetrical and the molecules form dimers with a long intermolecular S···S interaction in the crystal.     

Spectroscopic Studies and Crystal Structure of 1-[(2,5-dioxopyrrolidin-1-yl)(phenyl) methyl] Thiourea

Abstract  A new mannich base 1-[(2,5-dioxopyrrolidin-1-yl)(phenyl)methyl] thiourea formed by the direct condensation of thiourea, succinimide and benzaldehyde has been synthesized. The structure of this mannich base has been elucidated on the basis of micro elemental analysis, IR, ¹H NMR, ¹³C NMR, Mass and UV–Visible Techniques. The crystal structure of the title compound C₁₂ H₁₃ N₃ O₂ S was determined. It crystallizes in the monoclinic system, space group P2₁/c with a = 10.8234 (7) ?, b = 6.0355 (5) ?, c = 19.3692 (14) ?, β = 100.540(3)°, Z = 4 and V = 1243.94 (16) ?³. The structure was solved by the full-matrix least squares on F ² and had a refined R value of 0.0465 for 1,964 observed reflections. The crystal structure is stabilized by strong intramolecular C–H···O, C–H···S interactions and inter molecular N–H···O and S···S interactions. Graphical Abstract  This paper describes the spectroscopic and crystallographic studies of the title compound which is essential in ascertaining the structure of this new compound.      

5-Pyridine 4-yl-3H-(1,3,4) Oxadiazole-2 Thione Hydrochloride Monohydrate, (I), and 4 [5-Ethylsulfanyl)-(1,3,4) Thiadiazole-2-yl]-Pyridinium Perchlorate, (II)

Abstract  

The title compounds C₇H₈ClN₃O₂S, (I), and C₉H₁₀ClN₃O₄S_2, (II), both crystallize in monoclinic space group P2₁ /c with unit cell parameters (I) a = 7.9402(7), b = 10.6312(9), c = 11.7626(10), ?, β = 99.271(5)°, Z = 4 and (II) a = 5.1439(2), b = 9.0636(4), c = 27.1814 (7), ?, β = 95.116(2)°, Z = 4. In (I) the molecule consists of a 5-pyridine-4-yl group bonded to the carbon atom at the 5 position of (1, 3, 4) oxadiazole-2 thione hydrochloride monohydrate. The angle between the mean planes of the oxadiazole and pyridine rings is 9.6(6)°. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent water molecule and weak O–H···Cl, O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists of 4 [5-ethylsulfanyl)-(1, 3, 4) thiadiazole-2-yl]-pyridinium perchlorate, (C₉H₁₀N₃S₂)⁺(ClO₄)⁻, cation–anion pairs, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular interactions operating between the ionic species that form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network which generates a sheet motif structure in the unit cell. It is also supported by weak intermolecular Cg···Cg π–π and Cl–O···Cg π-ring interactions which gives additional support to molecular packing stability in the unit cell. Geometry optimized MOPAC AM1 computational calculations on each compound provides support to the structural features in their respective crystal structures.     

Synthesis,Spectroscopic Studies and X-ray Analysis of (<Emphasis Type="Italic">E</Emphasis>)-2-(2-Fluorophenyl)-3-(6-Nitrobenzo[d][1,3]dioxol-5-yl) Acrylic Acid

Abstract  

In the solid-state structure of the title compound, C₁₆H₁₀FNO₆, the configuration about the C=C double bond is E. The compound crystallized in the triclinic system, having space group P-1 with unit cell dimensions a = 5.829(10) ?, b = 8.801(16) ?, c = 13.543(3) ?, α = 87.753(15)°, β = 81.945(15)°, γ = 86.342(14)°. The structure of the molecule is V-shaped and in the crystal the molecules are linked to form inversion dimers connected by pairs of C–H···O hydrogen bonds.     

Synthesis,Crystal and Calculated Structure,and Biological Activity of 2-((6-Bromo-2-methoxyquinolin-3-yl) (phenyl)methyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

Abstract  

The title compound, C₂₅H₂₁BrN₂O₃, was synthesized and structurally characterized by elemental analysis, IR, MS, ¹H NMR and single crystal X-ray diffraction. The crystal is of orthorhombic system, space group Pbca with a = 11.706(2) ?, b = 18.038(4) ?, c = 20.369(4) ?, α = 90.00°, β = 90.00°, γ = 90.00°, V = 4301.0(15) ?³, Z = 8, Dc = 1.474 g/cm³, F (000) = 1952.0, μ(MoKα) = 1.941 mm⁻¹, the final R ₁ = 0.0670 and wR ₂ = 0.2319 for reflections with I > 2σ(I). The crystal structure is stabilized by un-classical hydrogen-bonding C–H···O forming a three-dimensional network. The optimized geometric bond lengths and bond angles obtained by using density functional theory have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity.     

Crystal and Molecular Structure of the 1:2 Adduct Formed Between <Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>′-Butylenebis(imidazole) and Carboxylic Acid Derivatives

Abstract  

Two imidazolyl derived complexes [N,N′-butylenebis(imidazole): (fumaric acid)₂ (1), and N,N′-butylenebis(imidazole): (2,4,6-trinitrophenol)₂ (2)] were prepared and structurally characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P−1, with a = 5.9990(12) ?, b = 8.1772(16) ?, c = 10.419(2) ?, α = 86.88(2)°, β = 84.73(3)°, γ = 77.03(4)°, V = 495.67(17) ?³, Z = 1. For 1, two dimensional network structure is formed through imidazolium moieties forming hydrogen bonds to di-ionic carboxylate groups of fumarate chains. In the same network layers and adjacent layers, C–H···O contact also accompanies the N⁺–H···O⁻ hydrogen bonds, all these lead the extended architecture to show a three-dimensional lamellar structure. Compound 2 crystallizes in the triclinic, space group P − 1, with a = 7.0236(14) ?, b = 8.2831(17) ?, c = 12.053(2) ?, α = 106.05(4)°, β = 99.13(2)°, γ = 98.84(3)°, V = 650.8(2) ?³, Z = 1. In 2, two parallel imidazolium cations and two antiparallel 2,4,6-trinitrophenolate anions formed 32-membered rings through hydrogen bonding interaction, these rings extended along the c axis direction to form one dimensional railway structure. Adjacent parallel railways connect further through C–H···O hydrogen bonds between the 2-CH of the imidazole ring and the NO₂ group O atoms. These weak interactions combined, the complex showed 3D layer structure.     

Structures of Two (<Emphasis Type="Italic">E</Emphasis>)-3-Substituted Cinnamoylbenzotriazole 1-Oxides

Abstract  

The molecule of (E)-3-(3-MeOC₆H₄CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O₂NC₆H₄CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna2₁, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2.     

Three-Six-Membered Rings with Diverse Conformations in the Structure of 9-(4-Methoxyphenyl)-3,3-Dimethyl-10-(4-Methylphenyl)-1,2,3,4,5,6,7,8,9,10-Decahydroacridin-1,8-Dione

Abstract  

The crystal structure of 9-(4-methoxyphenyl)-3,3-dimethyl-10-(4-methylphenyl)-1,2,3,4,5,6,7,8,9,10- decahydroacridin-1,8-dione is determined by X-ray diffraction at 153(2) K. The title compound 1, C₂₂H₂₁N₅O₆, is triclinic, space group P-1, a = 9.6382(15) ?, b = 11.5847(15) ?, c = 12.4722(11) ?, α = 66.075(9)°, β = 70.176(9)°, γ = 85.800(13)°, Z = 2, V = 1194.1(3) ?³. It is interesting that the central pyridine ring of the acridine moiety is slightly distorted and adopts a boat conformation. The outer six-membered ring with two methyl groups adopts half-chair conformation, while another outer partially saturated six-membered ring adopts distorted boat form. In addition, the un-classical hydrogen bonds of C–H···O link the molecules forming polymers in the crystals.     

Crystal Structure,Conformation and Vibrational Analysis of a Mannich Base: 2-[(phenylamino) methyl]-isoindole-1,3-dione

Abstract  

The crystal structure of 2-[(phenylamino) methyl]-isoindole-1,3-dione, C₁₅H₁₂N₂O₂, crystallizes in the triclinic space group Pī with cell parameters of a = 7.1176 (2) ?, b = 8.5533 (3) ?, c = 10.9163 (4) ?, α = 95.937 (2)°, β = 102.975 (2)°, γ = 108.474 (2)°, V = 603.18 (4) ?³ and Z = 2. This indole derivative is a Mannich base in which a methyl group bridges the molecules of phthalimide and aniline molecules. The dihedral angle between the phthalimide and aniline is 75.47 (3)°. The molecules of the title compound forms a centrosymmetric hydrogen-bonded dimer through a pair of N–H···O hydrogen bonds. C–H···π and an extensive π···π interactions, in addition, stabilize the molecular structure. The compound presented here is V-shaped, the angle at the methyl bridge [N–C–N] being 115.04 (12)°. Present study reports the conformation and hydrogen bonding interactions which play an important role in biological functions. Vibration analysis complement the structure analysed.     

Crystal Structure and Conformation Study of 3-Methyl-2, 6-bis (4-chlorophenyl) Piperidin-4-one Thiosemicarbazone Derivative

Abstract  

The 1, 3-dipolar cycloaddition reactions with trans azomethine ylide produce spirooxindole derivatives, which are active against certain bacterial pathogens. Spirooxindole ring systems have a very important place in medicinal chemistry because they are the central skeleton for numerous alkaloids and have potential biological activity. This newly synthesized target molecule, PSSPI was crystallized and its X-ray crystal structure has been derived. The crystallographic data of PSSPI are: C₃₄H₃₈N₂O₃; M.W = 522.7, Monoclinic, P2₁/a, with cell parameters a = 11.959(6) ?, b = 19.308(3) ?, c = 13.452(6) ?, β = 107.81(4)°; V = 2957(2) ?³, Z = 4, D _cal = 1.174 mg/m³, λ (Mo K _α ) = 0.71073 ?. Based on the crystal structure, the piperidine, pyrrolidine and cyclohexanone rings adopt half-chair, envelop and twisted sofa conformations respectively. The rings oxindole and cyclohexanone are parallel to each other but perpendicular to the pyrrolidine ring. C–H···N, C–H···O and N–H···O types of intra and intermolecular interactions control the molecules in the crystal packing.     

Synthesis, Spectroscopic Characterization and Crystal Structure of a New Acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2

Abstract  

A new acetyl phosphorylamidate P(O)[NHC(O)C₆H₄(4-NO₂)][N(CH(CH₃)₂)(CH₂C₆H₅)]₂ has been synthesized and characterized by elemental analysis, ¹H, ¹³C and ³¹P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å³, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO₂–C₆H₄–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network.     

Synthesis and Crystal Structure of 2-(2,3,4-Trimethoxy-6-Methylbenzylideneamino)phenol

Abstract  The title compound 2-(2,3,4-trimethoxy-6-methylbenzylideneamino)phenol (C₁₇H₁₉NO₄, M _r = 301.33) was synthesised and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c, with a = 10.4458(14), b = 8.3870(10), c = 17.780(2) ?, β = 91.102(2)^°, V = 1557.4(3) ?³, Z = 4, D _c = 1.285 g/cm³, λ = 0.71073 ?, μ(Mo Kα) = 0.092 mm⁻¹, F(000) = 640. The final refinement gave R = 0.0452, wR(F ²) = 0.1065 for 2,743 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the molecule adopts an E configuration at the C=N functional bond. The dihedral angle between the two phenyl rings is 38.3(3)°. The crystal structure is stabilized by C–H···O, O–H···O and O–H···N hydrogen bonds and π–π stacking interactions. Graphical Abstract  The title compound 2-(2,3,4-trimethoxy-6-methylbenzylideneamino)phenol (C₁₇H₁₉NO₄, M _r = 301.33) was synthesised and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c, with a = 10.4458(14), b = 8.387(1), c = 17.780(2) ?, β = 91.102(2)°, V = 1557.4(3) ?³, Z = 4, D _c = 1.285 g/cm³, λ = 0.71073 ?, μ(Mo Kα) = 0.092 mm⁻¹, F(000) = 640. The final refinement gave R = 0.0452, wR(F ²) = 0.1065 for 2,743 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the molecule adopts an E configuration at the C=N functional bond. The dihedral angle between the two phenyl rings is 38.3(3)°. The crystal structure is stabilized by C–H···O and O–H···O hydrogen bonds and π–π stacking interactions.      

A Novel 1:1 Co-Crystal of Bis(1,10-Phenanthroline)(1,10-Phenanthroline-5,6-Dione)Nickel(II) Hexafluorophosphate and Tris(1,10-Phenanthroline)Nickel(II) Hexafluorophosphate Complexes, [Ni(phen)2(phen-dione)] [Ni(phen)3] (PF6)4

Abstract  

The purpose of this study was to investigate whether co-crystals form by simply mixing pure solutions of [Ni(phen)₃](PF₆)₂ and [Ni(phen)₂(phen-dione)](PF₆)₂ where phen is 1,10-phenanthroline and phen-dione is 1,10-phenanthroline-5,6-dione. The 1:1 cocrystal, [Ni(phen)₂(phen-dione)][Ni(phen)₃](PF₆)₄·CH₃CN has been characterized by elemental analysis, IR, paramagnetic NMR, and UV–vis spectroscopies, cyclic voltammetry, and single crystal X-ray structure analysis. The title complex crystallized in triclinic crystal system (z = 2) with space group of Pī, a = 13.201(2) ?, b = 14.782(3) ?, c = 22.294(4) ?, α = 81.575(15)^o, β = 88.756(15)^o, γ = 88.032(15)^o and V = 4300.1(14) ?³. A careful inspection of the packing pattern in the lattice reveals that non-covalent interactions of three different types, viz. C–H···F, C=O···H−C and C−H···π interactions, are active in the lattice. The coordination around the Ni(II) centers is a distorted octahedral, with bite angles of 78.3−79.8^o for the chelating phen and phen-dione ligands. Cyclic voltammetry of this co-crystal shows that the Ni(III/II) couple is quasi-reversible. The effective magnetic moment (μ_eff) of the co-crystal was measured to be 2.87 BM per Ni(II) ion by Evans method. The magnitude of μ_eff is consistent with magnetic moment for octahedral Ni(II) complexes.     

C–H···F Hydrogen-Bonded Assembly of Ni(II) and Cu(II) Complexes Generate 3D Supramolecular Frameworks

Abstract  Syntheses and X-ray structural characterizations of two new complexes [Ni(imi)₆](pfbz)₂ (1) and Cu(imi)₂(pfbz)₂ (2) (imi = imidazole, pfbz = pentafluorobenzoate) are reported. The first complex crystallizes in the triclinic space group P-1 with the crystal cell parameters a = 9.180(2) ?, b = 9.742(3) ?, c = 11.466(3) ?, α = 76.947(18)°, β = 80.629(18)°, γ = 78.043(19)°, V = 970.0(4) ?³ and Z = 1. The second complex crystallizes in the triclinic space group P-1 with the crystal cell parameters a = 7.3250(12) ?, b = 7.6685(10) ?, c = 10.888(4) ?, α = 92.80(2)°, β = 101.92(2)°, γ = 115.038(12)°, V = 535.7(2) ?³ and Z = 1. Examination of the structures shows that both complexes form three-dimensional hydrogen bonded networks in which C–H···F hydrogen bonds play significant roles. Index Abstract   C–H···F Hydrogen-Bonded Assembly of Ni(II) and Cu(II) Complexes Generate 3D Supramolecular Frameworks Chun-Hua Ge, Xiao-Yan Zhang, Fang Yu, Ya-Nan Guo, Xiang-Dong Zhang* and Qi-Tao Liu C–H···F interactions link simple complexes to form intricate three-dimensional supramolecular networks.      

The Coordination Behaviour of the Peroxodisulfate Anion with Group XII Metal Ions: [Zn(H2O)(C12H8N2)2(S2O8)]·H2O and Related Compounds

Abstract  

The title compound is monomeric with a Zn(II) hexacoordinated center. The coordination sphere is formed by four nitrogens from two phenanthroline molecules, one oxygen from a monodentate peroxodisulfate ion, and one oxygen from a water molecule. A non-coordinated water molecule completes the formula with an important role in the stabilization of the structure through the formation of two O_HW–H···O_pds bridges (acting as a donor) and one O_CW–H···O_HW bridge where it is an acceptor group (HW: hydration water; pds: peroxodisulfato; CW: coordinated water). The compound is triclinic, space group P-1 with a = 8.763 (3) ?, b = 9.068 (3) ?, c = 17.531 (6) ?, α = 96.48 (2)°, β = 103.94 (3)°, γ = 104.57 (3)°, V = 1286.0 (7) ?³ and Z = 2. The structure was solved by direct methods with a conventional R (on F) = 0.050 for 4534 reflections with Fo > 4σ(Fo). The compound is isomorphous with the Cd analogue (in Harvey et al. Aust J Chem 54:307, 2001). An eventual dependence of conformation and coordination mode of the peroxodisulfate anion on the ancillary organic ligand taking part in the coordination compounds analyzed is discussed.     

Synthesis and Crystal Structure of Ethyl 2-[4-(acetylamino)phenoxy]-2-methylpropanoate, A Potential Anti-inflammatory and Antidyslipidemic Hybrid

Abstract  

The compound ethyl 2-[4-(acetylamino)phenoxy]-2-methylpropanoate (acetamidofibrate) was prepared by reaction of paracetamol with ethyl 2-bromo-2-methylpropionate. It was characterized by elemental analysis, NMR (¹H, ¹³C) spectroscopy, and single-crystal X-ray diffraction. This compound is of interest with respect to its potential bioactivity as analgesic and antidyslipidemic agent. The compound crystallizes in the monoclinic space group P2(1)/c with unit cell dimensions a = 8.2435(8), b = 9.3390(9), c = 18.2823(18) ?, β = 91.123(2)°, V = 1407.2(2) ?³, Z = 4, R ₁ = 0.0465, and wR ₂ = 0.1055. The crystal structure is stabilized by N–H···O = C and C–H···O hydrogen-bonding interactions that interconnect molecules into chains running along b axis. The preliminary in silico screening shown that title compound could posse’s antidiabetic, anti-inflammatory, hypolipemiant and anti-atherosclerosis effects.     

The hydrogen bonding in 2-amino-3-cyano-4-(3-nitrophenyl)-4,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one N,N-dimethylformamide solvate monohydrate

The crystal structure of 2-amino-3-cyano-4,6-dihydro-4-(3-nitrophenyl)-5H-pyrano[3,2-c]quinolin-5-one N,N-dimethylformamide solvate monohydrate is determined by room temperature X-ray diffraction. The title compound 1, C₂₂H₂₁N₅O₆, is triclinic, space group P-1, a=9.109(2) ?, b=11.340(2) ?, c=12.485(2) ?, α=70.02(1)°, β=69.36(1)°, γ=67.32(1)°, Z=2, V=1081.4(4) ?³. It is interesting that a bridge-like hydrogen bond O–H···O is formed between the title compound and solvent molecules of water with molecular ratio of 2:2 building a bi-layer framework. In addition, there are two other types of classical hydrogen bonds N–H···N and N–H···O in the crystal structure.Supplementary material Crystallographic data for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-275001. Copies of available material can be obtained, free of charge, on application to the Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK, (fax: +44-(0) 1223–336033 or e-mail: deposit@ccdc.cam.ac.uk).     

Crystal Structure and Spectroscopic Properties of <Emphasis Type="Italic">trans</Emphasis>-Dibromobis(1,2-ethanediamine)chromium(III) Perchlorate

Abstract  

The crystal structure of trans-[Cr(en)₂Br₂]ClO₄ (en = 1,2-ethanediamine) has been determined by a single-crystal X-ray diffraction study at 150 K. The complex crystallizes in the space group P[`1] P\overline{1} of the triclinic system with two mononuclear formula units in a cell of dimensions a = 6.853(4), b = 8.109(5), c = 12.475(8) ?, α = 81.006(10)°, β = 77.005(10)° and γ = 74.981(10)°. The Cr atom is in a slightly distorted octahedral environment, coordinated by four nitrogen atoms of two en ligands and two bromine atoms in trans axial positions. The mean Cr–N(en) and Cr–Br bond lengths are 2.079(3) and 2.4743(10)?, respectively. The five-membered rings are in stable gauche conformations with N1–Cr1–N2 and N3–Cr2–N4 angles of 82.81(11)° and 83.67(11)°, respectively. The crystal packing is stabilized by a network of N–H···O and N–H···Br hydrogen bonds. The infrared and electronic absorption spectra are consistent with the results of X-ray crystallography.     

Synthesis, Crystal Structure and Magnetic Property of a Cyano-Bridged Two-Dimensional Heterometallic Assembly [Mn(salen)]2[Fe(CN)5NO]·2H2O

Abstract  

A cyano-bridged bimetallic assembly, [Mn^III(salen)]₂[Fe^II(CN)₅NO]·2H₂O [salen = N,N′-1,2-ethylenebis(salicylideneiminato)dianion], has been prepared and characterized structurally and magnetically. It crystallizes in the tetragonal space group P4/ncc with a = b = 14.813(2) ?, c = 17.093(5) ?, V = 3750.6(13) ?³, Z = 4. In this complex, each [Fe(CN)₅NO]²⁻ unit connects four [Mn(salen)]⁺ units with its four co-planar cyanide groups, and each [Mn(salen)]⁺ unit is linked to two [Fe(CN)₅NO]²⁻ ions in trans-form, which results in a two-dimensional (2-D) network consisting of pillow-like octanuclear [–Fe^II–CN–Mn^III–NC–]₄ units with dimensions: Fe–C = 1.943(3) ?, C≡N– = 1.139(4) ?, Mn–N = 2.326(3) ?, Fe–C≡N = 178.0(3)°, Mn–N≡C = 161.7(3)°. The NO group of [Fe(CN)₅NO]²⁻ remains monodentate and the bond angle of Fe–N–O is linear (180.0°). The variable temperature magnetic susceptibilities, measured in the 1.8–300 K range, show a weak Mn^III···Mn^III antiferromagnetic interaction through the diamagnetic –NC–Fe^II–CN– bridges.     

X-ray structure analysis of 1-(4-bromophenyl)-3-(4-chlorophenyl)-prop-2-en-1-one

The title compound crystallizes in the monoclinic space group P2₁/c with unit cell parameters a = 15.6239(15) ?, b = 14.0537(14) ?, c = 5.8396(5) ?, β = 92.666(3)°, V = 1280.8 (2) ?³, and Z = 4. The final reliability index is 0.0538 for 2921 observed reflections. Two phenyl rings of the title molecule are not coplanar, with a dihedral angle of 46.3(0)°. The molecular planarity of this substituted chalcone is strongly affected by the 4′-bromo group. The crystal cohesion is accentuated by π···π, C–H···Br interactions and R₃ ¹ (11) hydrogen bond.