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1.
Hua Cai Yan‐Ling Xiao Ying Guo Jian‐Gang Li 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(7):722-725
The complex poly[[aqua(μ2‐phthalato‐κ2O1:O2){μ3‐2‐[3‐(pyridin‐2‐yl)‐1H‐pyrazol‐1‐yl]acetato‐κ4N2,N3:O:O′}{μ2‐2‐[3‐(pyridin‐2‐yl)‐1H‐pyrazol‐1‐yl]acetato‐κ3N2,N3:O}dizinc(II)] dihydrate], {[Zn2(C10H8N3O2)2(C8H4O4)(H2O)]·2H2O}n, has been prepared by solvothermal reaction of 2‐[3‐(pyridin‐2‐yl)‐1H‐pyrazol‐1‐yl]acetonitrile (PPAN) with zinc(II). Under hydrothermal conditions, PPAN is hydrolyzed to 2‐[3‐(pyridin‐2‐yl)‐1H‐pyrazol‐1‐yl]acetate (PPAA−). The structure determination reveals that the complex is a one‐dimensional double chain containing cationic [Zn4(PPAA)4]4+ structural units, which are further extended by bridging phthalate ligands. The one‐dimensional chains are extended into a three‐dimensional supramolecular architecture via hydrogen‐bonding and π–π stacking interactions. 相似文献
2.
Anthony Linden Tushar S. Basu Baul 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(4):313-325
The diorganotin(IV) complexes of 5‐[(E)‐2‐aryldiazen‐1‐yl]‐2‐hydroxybenzoic acid are of interest because of their structural diversity in the crystalline state and their interesting biological activity. The structures of dimethylbis{2‐hydroxy‐5‐[(E)‐2‐(4‐methylphenyl)diazen‐1‐yl]benzoato}tin(IV), [Sn(CH3)2(C14H11N2O3)2], and di‐n‐butylbis{2‐hydroxy‐5‐[(E)‐2‐(4‐methylphenyl)diazen‐1‐yl]benzoato}tin(IV) benzene hemisolvate, [Sn(C4H9)2(C14H11N2O3)2]·0.5C6H6, exhibit the usual skew‐trapezoidal bipyramidal coordination geometry observed for related complexes of this class. Each structure has two independent molecules of the SnIV complex in the asymmetric unit. In the dimethyltin structure, intermolecular O—H…O hydrogen bonds and a very weak Sn…O interaction link the independent molecules into dimers. The planar carboxylate ligands lend themselves to π–π stacking interactions and the diversity of supramolecular structural motifs formed by these interactions has been examined in detail for these two structures and four closely related analogues. While there are some recurring basic motifs amongst the observed stacking arrangements, such as dimers and step‐like chains, variations through longitudinal slipping and inversion of the direction of the overlay add complexity. The π–π stacking motifs in the two title complexes are combinations of some of those observed in the other structures and are the most complex of the structures examined. 相似文献
3.
Guo-Xia Jin Tian-Chao You Jian-Ping Ma 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(12):1690-1697
The new asymmetrical organic ligand 2‐{4‐[(1H‐imidazol‐1‐yl)methyl]phenyl}‐5‐(pyridin‐4‐yl)‐1,3,4‐oxadiazole ( L , C17H13N5O), containing pyridine and imidazole terminal groups, as well as potential oxdiazole coordination sites, was designed and synthesized. The coordination chemistry of L with soft AgI, CuI and CdII metal ions was investigated and three new coordination polymers (CPs), namely, catena‐poly[[silver(I)‐μ‐2‐{4‐[(1H‐imidazol‐1‐yl)methyl]phenyl}‐5‐(pyridin‐4‐yl)‐1,3,4‐oxadiazole] hexafluoridophosphate], {[Ag( L )]PF6}n, catena‐poly[[copper(I)‐di‐μ‐iodido‐copper(I)‐bis(μ‐2‐{4‐[(1H‐imidazol‐1‐yl)methyl]phenyl}‐5‐(pyridin‐4‐yl)‐1,3,4‐oxadiazole)] 1,4‐dioxane monosolvate], {[Cu2I2( L )2]·C4H8O2}n, and catena‐poly[[[dinitratocopper(II)]‐bis(μ‐2‐{4‐[(1H‐imidazol‐1‐yl)methyl]phenyl}‐5‐(pyridin‐4‐yl)‐1,3,4‐oxadiazole)]–methanol–water (1/1/0.65)], {[Cd( L )2(NO3)2]·2CH4O·0.65H2O}n, were obtained. The experimental results show that ligand L coordinates easily with linear AgI, tetrahedral CuI and octahedral CdII metal atoms to form one‐dimensional polymeric structures. The intermediate oxadiazole ring does not participate in the coordination interactions with the metal ions. In all three CPs, weak π–π interactions between the nearly coplanar pyridine, oxadiazole and benzene rings play an important role in the packing of the polymeric chains. 相似文献
4.
The π–π interactions between CO2 and three aromatic molecules, namely benzene (C6H6), pyridine (C5H5N), and pyrrole (C4H5N), which represent common functional groups in metal‐organic/zeoliticimidazolate framework materials, were characterized using high‐level ab initio methods. The coupled‐cluster with single and double excitations and perturbative treatment of triple excitations (CCSD(T)) method with a complete basis set (CBS) was used to calibrate Hartree–Fock, density functional theory, and second‐order M?ller–Plesset (MP2) with resolution of the identity approximation calculations. Results at the MP2/def2‐QZVPP level showed the smallest deviations (only about 1 kJ/mol) compared with those at the CCSD(T)/CBS level of theory. The strength of π–π binding energies (BEs) followed the order C4H5N > C6H6 ~ C5H5N and was roughly correlated with the aromaticity and the charge transfer between CO2 and aromatic molecule in clusters. Compared with hydrogen‐bond or electron donor–acceptor interactions observed during BE calculations at the MP2/def2‐QZVPP level of theory, π–π interactions significantly contribute to the total interactions between CO2 and aromatic molecules. © 2013 Wiley Periodicals, Inc. 相似文献
5.
Zhengliang Lu Yuanchao Zhao Baolian Chen Ximing Huang Chunhua Fan 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(7):718-721
The title compound, [MnCl2(C24H20N6)], has been synthesized and characterized based on the multifunctional ligand 2,5‐bis(2,2′‐bipyridyl‐6‐yl)‐3,4‐diazahexa‐2,4‐diene (L). The MnII centre is five‐coordinate with an approximately square‐pyramidal geometry. The L ligand acts as a tridendate chelating ligand. The mononuclear molecules are bridged into a one‐dimensional chain by two C—H...Cl hydrogen bonds. These chains are assembled into a two‐dimensional layer through π–π stacking interactions between adjacent uncoordinated bipyridyl groups. Furthermore, a three‐dimensional supramolecular framework is attained through π–π stacking interactions between adjacent coordinated bipyridyl groups. 相似文献
6.
Channappa N. Kavitha Hemmige S. Yathirajan Manpreet Kaur Eric C. Hosten Richard Betz Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(8):805-811
The structures of two salts of flunarizine, namely 1‐bis[(4‐fluorophenyl)methyl]‐4‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazine, C26H26F2N2, are reported. In flunarizinium nicotinate {systematic name: 4‐bis[(4‐fluorophenyl)methyl]‐1‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazin‐1‐ium pyridine‐3‐carboxylate}, C26H27F2N2+·C6H4NO2−, (I), the two ionic components are linked by a short charge‐assisted N—H...O hydrogen bond. The ion pairs are linked into a three‐dimensional framework structure by three independent C—H...O hydrogen bonds, augmented by C—H...π(arene) hydrogen bonds and an aromatic π–π stacking interaction. In flunarizinediium bis(4‐toluenesulfonate) dihydrate {systematic name: 1‐[bis(4‐fluorophenyl)methyl]‐4‐[(2E)‐3‐phenylprop‐2‐en‐1‐yl]piperazine‐1,4‐diium bis(4‐methylbenzenesulfonate) dihydrate}, C26H28F2N22+·2C7H7O3S−·2H2O, (II), one of the anions is disordered over two sites with occupancies of 0.832 (6) and 0.168 (6). The five independent components are linked into ribbons by two independent N—H...O hydrogen bonds and four independent O—H...O hydrogen bonds, and these ribbons are linked to form a three‐dimensional framework by two independent C—H...O hydrogen bonds, but C—H...π(arene) hydrogen bonds and aromatic π–π stacking interactions are absent from the structure of (II). Comparisons are made with some related structures. 相似文献
7.
Abderrezak Addala David K. Geiger Zouaoui Setifi Fatima Setifi 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(3):348-353
The cocrystal salt tetraaquabis[trans‐1,2‐bis(pyridin‐4‐yl)ethene‐κN]iron(II) bis(1,1,3,3‐tetracyano‐2‐ethoxypropenide)–trans‐1,2‐bis(pyridin‐4‐yl)ethene (1/2), [Fe(C12H10N2)2(H2O)4](C9H5N4O)2·2C12H10N2, is a rare example of a mononuclear FeII compound with trans‐1,2‐bis(pyridin‐4‐yl)ethane (bpe) ligands. The complex cation resides on a crystallographically imposed inversion center and exhibits a tetragonally distorted octahedral coordination geometry. Both the symmetry‐independent bpe ligand and the cocrystallized bpe molecule are essentially planar. The 1,1,3,3‐tetracyano‐2‐ethoxypropenide counter‐ion is nonplanar and the bond lengths are consistant with significant electron delocalization. The extended structure exhibits an extensive O—H…N hydrogen‐bonding network with layers of complex cations joined by the cocrystallized bpe. Both the coordinated and the cocrystallized bpe are involved in π–π interactions. Hirshfeld and fingerprint plots reveal the important intermolecular interactions. Density functional theory was used to estimate the strengths of the hydrogen‐bonding and π–π interactions, and suggest that the O—H…N hydrogen bonds enhance the strength of the π‐interactions by increasing the polarization of the pyridine rings. 相似文献
8.
Sumesh Nicholas 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(3):211-215
The peptide N‐benzyloxycarbonyl‐L‐valyl‐L‐tyrosine methyl ester or NCbz‐Val‐Tyr‐OMe (where NCbz is N‐benzyloxycarbonyl and OMe indicates the methyl ester), C23H28N2O6, has an extended backbone conformation. The aromatic rings of the Tyr residue and the NCbz group are involved in various attractive intra‐ and intermolecular aromatic π–π interactions which stabilize the conformation and packing in the crystal structure, in addition to N—H...O and O—H...O hydrogen bonds. The aromatic π–π interactions include parallel‐displaced, perpendicular T‐shaped, perpendicular L‐shaped and inclined orientations. 相似文献
9.
Aijing Geng Qingfu Zhang Jiajia Wang Haina Zhang Dezhi Sun 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(3):267-271
The title complex, {[Ni(C15H11N4O2S)2(C10H8N2)(H2O)2]·H2O}n, was synthesized by the reaction of nickel chloride, 4‐{[(1‐phenyl‐1H‐tetrazol‐5‐yl)sulfanyl]methyl}benzoic acid (HL) and 4,4′‐bipyridine (bpy) under hydrothermal conditions. The asymmetric unit contains two half NiII ions, each located on an inversion centre, two L− ligands, one bpy ligand, two coordinated water molecules and one unligated water molecule. Each NiII centre is six‐coordinated by two monodentate carboxylate O atoms from two different L− ligands, two pyridine N atoms from two different bpy ligands and two terminal water molecules, displaying a nearly ideal octahedral geometry. The NiII ions are bridged by 4,4′‐bipyridine ligands to afford a linear array, with an Ni...Ni separation of 11.361 (1) Å, which is further decorated by two monodentate L− ligands trans to each other, resulting in a one‐dimensional fishbone‐like chain structure. These one‐dimensional fishbone‐like chains are further linked by O—H...O, O—H...N and C—H...O hydrogen bonds and π–π stacking interactions to form a three‐dimensional supramolecular architecture. The thermal stability of the title complex was investigated via thermogravimetric analysis. 相似文献
10.
The single crystal X‐ray analysis data of the new hepta‐coordinate cadmium(II) complex of N,N‐dimethyl‐N‐(4‐pyridyl)amine (DMPA), [Cd(DMPA)3(NO2)2]·0.5H2O, shows that the coordination environment around the CdII is pentagonal bipyramidal. Furthermore, self‐assembly of this complex as molecular squares that interlink via π–π stacking interactions is observed. This network contains voids that are filled by water molecules. 相似文献
11.
Jian‐Jun Liu Zuo‐Yin Li Xiong Yuan Yao Wang Chang‐Cang Huang 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(6):599-602
The title complex, [Cu(C6H4N3)]n, was synthesized by the reaction of cupric nitrate, 1H‐benzotriazole (BTAH) and aqueous ammonia under hydrothermal conditions. The asymmetric unit contains three crystallographically independent CuI cations and two 1H‐benzotriazolate ligands. Two of the CuI cations, one with a linear two‐coordinated geometry and one with a four‐coordinated tetrahedral geometry, are located on sites with crystallographically imposed twofold symmetry. The third CuI cation, with a planar three‐coordinated geometry, is on a general position. Two CuI cations are doubly bridged by two BTA− ligands to afford a noncentrosymmetric planar [Cu2(BTA)2] subunit, and two [Cu2(BTA)2] subunits are arranged in an antiparallel manner to form a centrosymmetric [Cu2(BTA)2]2 secondary building unit (SBU). The SBUs are connected in a crosswise manner via the sharing of four‐coordinated CuI cations, Cu—N bonding and bridging by two‐coordinate CuI cations, resulting in a one‐dimensional chain along the c axis. These one‐dimensional chains are further linked by C—H...π and weak van der Waals interactions to form a three‐dimensional supramolecular architecture. 相似文献
12.
Xiang‐Wen Wu Dong Zhang Jian‐Ping Ma 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(5):522-527
Two different one‐dimensional supramolecular chains with CoII cations have been synthesized based on the semi‐rigid ligand 2‐[1‐(pyridin‐4‐ylmethyl)‐1H‐benzimidazol‐2‐yl]quinoline (L), obtained by condensation of 2‐(1H‐benzimidazol‐2‐yl)quinoline and 4‐(chloromethyl)pyridine hydrochloride. Starting from different CoII salts, two new compounds have been obtained, viz. catena‐poly[[[dinitratocobalt(II)]‐μ‐2‐[1‐(pyridin‐4‐ylmethyl)‐1H‐benzimidazol‐2‐yl]quinoline] dichloromethane monosolvate acetonitrile monosolvate], {[Co(NO3)2(C22H16N4)]·CH2Cl2·CH3CN}n, (I) and catena‐poly[[[dichloridocobalt(II)]‐μ‐2‐[1‐(pyridin‐4‐ylmethyl)‐1H‐benzimidazol‐2‐yl]quinoline] methanol disolvate], {[CoCl2(C22H16N4)]·2CH3OH}n, (II). In (I), the CoII centres lie in a distorted octahedral [CoN3O3] coordination environment. {Co(NO3)2L}n units form one‐dimensional helical chains, where the L ligand has different directions of twist. The helical chains stack together via interchain π–π interactions to form a two‐dimensional sheet, and another type of π–π interaction further connects neighbouring sheets into a three‐dimensional framework with hexagonal channels, in which the acetonitrile molecules and disordered dichloromethane molecules are located. In (II), the CoII centres lie in a distorted trigonal–bipyramidal [CoCl2N3] coordination environment. {CoCl2L}n units form one‐dimensional chains. The chains interact via C—H...π and C—H...Cl interactions. The result is that two‐dimensional sheets are generated, which are further linked into a three‐dimensional framework via interlayer C—H...Cl interactions. When viewed down the crystallographic b axis, the methanol solvent molecules are located in an orderly manner in wave‐like channels. 相似文献
13.
Molecular recognition continues to be an area of keen interest for supramolecular chemists. The investigated [M( L )2]2+ metallo‐ligands (M=PdII, PtII, L =2‐(1‐(pyridine‐4‐methyl)‐1 H‐1,2,3‐triazol‐4‐yl)pyridine) form a planar cationic panel with vacant pyridyl binding sites. They interact with planar neutral aromatic guests through π–π and/or metallophilic interactions. In some cases, the metallo‐ligands also interacted in the solid state with AgI either through coordination to the pendant pyridyl arms, or through metal–metal interactions, forming coordination polymers. We have therefore developed a system that reliably recognises a planar electron‐rich guest in solution and in the solid state, and shows the potential to link the resultant host–guest adducts into extended solid‐state structures. The facile synthesis and ready functionalisation of 2‐pyridyl‐1,2,3‐triazole ligands through copper(I)‐catalyzed azide–alkyne cycloaddition (CuAAC) “click” chemistry should allow for ready tuning of the electronic properties of adducts formed from these systems. 相似文献
14.
Hai‐Na Zhang Qing‐Fu Zhang Jia‐Jia Wang Ai‐Jing Geng Chong Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(3):292-296
The title compound, [Ag(C15H11N4O2S)]n, was synthesized by the reaction of 4‐{[(1‐phenyl‐1H‐tetrazol‐5‐yl)sulfanyl]methyl}benzoic acid (Hptmba) with silver nitrate and triethylamine at room temperature. The asymmetric unit contains one crystallographically independent AgI cation and one ptmba− ligand. Each AgI cation is tricoordinated by two carboxylate O atoms and one tetrazole N atom from three different ptmba− ligands, displaying a distorted T‐shaped geometry. Three AgI cations are linked by tris‐monodentate bridging ptmba− ligands to form a one‐dimensional double chain along the c axis, which is further consolidated by an intrachain π–π contact with an offset face‐to‐face distance of 4.176 (3) Å between the centroids of two adjacent aromatic rings in neighbouring benzoate groups. The one‐dimensional chains are linked into a three‐dimensional supramolecular framework by additional π–π interchain interactions, viz. of 3.753 (3) Å between two phenyl substituents of the tetrazole rings and of 4.326 (2) Å between a benzoate ring and a tetrazole ring. Thermogravimetric analysis and the fluorescence spectrum of the title compound reveal its good thermal stability and a strong green luminescence at room temperature. 相似文献
15.
Prof. Dr. Chuan‐Feng Wang Guo‐Liang Dai Zheng‐Neng Jin Zhi‐Cai He 《无机化学与普通化学杂志》2012,638(9):1340-1344
Three azide complexes with the tridentate ligand 2, 6‐bis(benzimidazol‐2‐yl)pyridine (H2BBIP) were synthesized and their complicated supramolecular interactions were investigated with single‐crystal X‐ray diffraction. Interestingly, the complexes are assembled by bifurcated hydrogen bonding, double helical π–π stacking, or anion–π stacking interactions of the benzimidazole rings by tuning the reaction conditions (temperature, ratio, solvent). Complex 1 is a mononuclear compound, namely, Mn(H2BBIP)N3(CH3O) · CH3OH. In its 3D supramolecular network, the nitrogen atom of the azide anion is acting as hydrogen bonding bifurcated acceptor. Complex 2 is a dinuclear compound, namely, Mn2(H2BBIP)2(N3)2 · (H2O)0.5. The dinuclear unit is connected by intramolecular π–π stacking interactions. Furthermore, double helical π–π stacking interactions in the benzimidazole rings are observed. Complex 3 , Mn2(H2BBIP)2(N3)2 · CH3OH, can be formulated as a pseudopolymorph of complex 2 , which exhibits intramolecular π–π stacking interactions as well as anion–π interactions in the dinuclear unit. 相似文献
16.
《Angewandte Chemie (International ed. in English)》2017,56(43):13259-13263
Three compounds with phenyl and pentafluorophenyl rings bridged by (CH2)3 and (CH2)2SiMe2 units were synthesized by hydrosilylation and C−C coupling reactions. Their solid‐state structures are dominated by intermolecular π stacking interactions, primarily leading to dimeric or chain‐type aggregates. Analysis of free molecules in the gas phase by electron diffraction revealed the most abundant conformer to be significantly stabilized by intramolecular π–π interactions. For the silicon compounds, structures characterized by σ–π interactions between methyl and pentafluorophenyl groups are second lowest in energy and cannot be excluded completely by the gas electron diffraction experiments. C6H5(CH2)3C6F5, in contrast, is present as a single conformer. The gas‐phase structures served as a reference for the evaluation of a series of (dispersion‐corrected) quantum‐chemical calculations. 相似文献
17.
Zu‐Ping Xiao Meng Wen Chun‐Ya Wang Xi‐He Huang 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(4):258-261
The title compound, {[Ag(C6H7AsNO3)(C18H15P)]·H2O}n, has been synthesized from the reaction of 4‐aminophenylarsonic acid with silver nitrate, in aqueous ammonia, with the addition of triphenylphosphane (PPh3). The AgI centre is four‐coordinated by one amino N atom, one PPh3 P atom and two arsonate O atoms, forming a severely distorted [AgNPO2] tetrahedron. Two AgI‐centred tetrahedra are held together to produce a dinuclear [Ag2O2N2P2] unit by sharing an O–O edge. 4‐Aminophenylarsonate (Hapa−) adopts a μ3‐κ3N:O:O‐tridentate coordination mode connecting two dinuclear units, resulting in a neutral [Ag(Hapa)(PPh3)]n layer lying parallel to the (10) plane. The PPh3 ligands are suspended on both sides of the [Ag(Hapa)(PPh3)]n layer, displaying up and down orientations. There is an R22(8) hydrogen‐bonded dimer involving two arsonate groups from two Hapa− ligands related by a centre of inversion. Additionally, there are hydrogen‐bonding interactions involving the solvent water molecules and the arsonate and amine groups of the Hapa− ligands, and weak π–π stacking interactions within the [Ag(Hapa)(PPh3)]n layer. These two‐dimensional layers are further assembled by weak van der Waals interactions to form the final architecture. 相似文献
18.
Jazmin E. Gonzlez‐Padilla Martha C. Rosales‐Hernndez Itzia I. Padilla‐Martínez Efren V. García‐Bez Susana Rojas‐Lima Veronica Salazar‐Pereda 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(1):55-59
Molecules of 1,2‐bis(4‐bromophenyl)‐1H‐benzimidazole, C19H12Br2N2, (I), and 2‐(4‐bromophenyl)‐1‐(4‐nitrophenyl)‐1H‐benzimidazole, C19H12BrN3O2, (II), are arranged in dimeric units through C—H...N and parallel‐displaced π‐stacking interactions favoured by the appropriate disposition of N‐ and C‐bonded phenyl rings with respect to the mean benzimidazole plane. The molecular packing of the dimers of (I) and (II) arises by the concurrence of a diverse set of weak intermolecular C—X...D (X = H, NO2; D = O, π) interactions. 相似文献
19.
Xiaocui Chen Yue Wang Shumin Han Yongju Wei Ruiyao Wang 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(5):357-362
4,4′‐Bipyridine‐1,1′‐diium (H2bipy) acetylenedicarboxylate, C10H12N22+·C4O42−, (1), is a new member of a family of related structures with similar unit‐cell parameters. The structures in this family reported previously [Chen et al. (2012). CrystEngComm, 14 , 6400–6403] are (H2bipy)[Cu(ox)2] (ox is oxalate), (2), (H2bipy)[NaH(ox)2], (3), and (H2bipy)[H2(ox)2], (4). Compound (1) has a one‐dimensional structure, in which H2bipy2+ cations and acetylenedicarboxylate (ADC2−) anions are linked through a typical supramolecular synthon, i.e.R22(7), and form linear `–cation–anion–' ribbons. Through an array of nonclassical C—H...O hydrogen bonds, adjacent ribbons interact to give two‐dimensional sheets. These sheets stack to form a layered structure viaπ–π interactions between the H2bipy2+ cations of neighbouring layers. The supramolecular isostructurality of compounds (1)–(4) is ascribed to the synergistic effect of multiple interactions in these structures. The balanced strong and weak intermolecular interactions stabilizing this structure type include strong charge‐assisted N—H...O hydrogen bonds, C—H...O contacts and π–π interactions. 相似文献
20.
Taraneh Hajiashrafi Roghayeh Zekriazadeh Keith J. Flanagan Farnoush Kia Antonio Bauz Antonio Frontera Mathias O. Senge 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(2):178-188
The supramolecular chemistry of coordination compounds has become an important research domain of modern inorganic chemistry. Herein, six isostructural group IIB coordination compounds containing a 2‐{[(2‐methoxyphenyl)imino]methyl}phenol ligand, namely dichloridobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)zinc(II), [ZnCl2(C28H26N2O4)], 1 , diiodidobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)zinc(II), [ZnI2(C28H26N2O4)], 2 , dibromidobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)cadmium(II), [CdBr2(C28H26N2O4)], 3 , diiodidobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)cadmium(II), [CdI2(C28H26N2O4)], 4 , dichloridobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)mercury(II), [HgCl2(C28H26N2O4)], 5 , and diiodidobis(2‐{(E)‐[(2‐methoxyphenyl)azaniumylidene]methyl}phenolato‐κO)mercury(II), [HgI2(C28H26N2O4)], 6 , were synthesized and characterized by X‐ray crystallography and spectroscopic techniques. All six compounds exhibit an infinite one‐dimensional ladder in the solid state governed by the formation of hydrogen‐bonding and π–π stacking interactions. The crystal structures of these compounds were studied using geometrical and Hirshfeld surface analyses. They have also been studied using M06‐2X/def2‐TZVP calculations and Bader's theory of `atoms in molecules'. The energies associated with the interactions, including the contribution of the different forces, have been evaluated. In general, the π–π stacking interactions are stronger than those reported for conventional π–π complexes, which is attributed to the influence of the metal coordination, which is stronger for Zn than either Cd or Hg. The results reported herein might be useful for understanding the solid‐state architecture of metal‐containing materials that contain MIIX2 subunits and aromatic organic ligands. 相似文献