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1.
Pawe Wagner David L. Officer Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(7):o400-o404
In the crystal structures of four thiophene derivatives, (E)‐3′‐[2‐(anthracen‐9‐yl)ethenyl]‐2,2′:5′,2′′‐terthiophene, C28H18S3, (E)‐3′‐[2‐(1‐pyrenyl)ethenyl]‐2,2′:5′,2′′‐terthiophene, C30H18S3, (E)‐3′‐[2‐(3,4‐dimethoxyphenyl)ethenyl]‐2,2′:5′,2′′‐terthiophene, C22H18O2S3, and (E,E)‐1,4‐bis[2‐(2,2′:5′,2′′‐terthiophen‐3′‐yl)ethenyl]‐2,5‐dimethoxybenzene, C36H26O2S6, at least one of the terminal thiophene rings is disordered and the disorder is of the flip type. The terthiophene fragments are far from being coplanar, contrary to terthiophene itself. The central C—C=C—C fragments are almost planar but the bond lengths suggest slight delocalization within this fragment. The crystal packing is determined by van der Waals interactions and some weak, relatively short, C—H...S and C—H...π directional contacts. 相似文献
2.
Miguel Harvey Sergio Baggio Silvia Russi Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):m171-m174
The structures of two new sulfate complexes are reported, namely di‐μ‐sulfato‐κ3O,O′:O′′‐bis{aqua[2,4,6‐tris(2‐pyridyl)‐1,3,5‐triazine‐κ3N1,N2,N6]cadmium(II)} tetrahydrate, [Cd2(SO4)2(C16H12N6)2(H2O)2]·4H2O, and di‐μ‐sulfato‐κ2O:O′‐bis[(2,2′:6′,2′′‐terpyridine‐κ3N1,N1′,N1′′)zinc(II)] dihydrate, [Cd2(SO4)2(C15H11N3)2]·2H2O, the former being the first report of a Cd(tpt) complex [tpt is 2,4,6‐tris(2‐pyridyl)‐1,3,5‐triazine]. Both compounds crystallize in the space group P and form centrosymmetric dimeric structures. In the cadmium complex, the metal center is heptacoordinated in the form of a pentagonal bipyramid, while in the zinc complex, the metal ion is in a fivefold environment, the coordination geometry being intermediate between square pyramidal and trigonal bipyramidal. Packing of the dimers leads to the formation of planar structures strongly linked by hydrogen bonding. 相似文献
3.
Ludwig Chenneberg Janaina G. Ferreira Garry S. Hanan 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(4):m81-m84
The title compound, [4′‐(4‐bromophenyl)‐2,2′:6′,2′′‐terpyridine]chlorido(trifluoromethanesulfonato)copper(II), [Cu(CF3O3S)Cl(C21H14BrN3)], is a new copper complex containing a polypyridyl‐based ligand. The CuII centre is five‐coordinated in a square‐pyramidal manner by one substituted 2,2′:6′,2′′‐terpyridine ligand, one chloride ligand and a coordinated trifluoromethanesulfonate anion. The Cu—N bond lengths differ by 0.1 Å for the peripheral and central pyridine rings [2.032 (2) (mean) and 1.9345 (15) Å, respectively]. The presence of the trifluoromethanesulfonate anion coordinated to the metal centre allows Br...F halogen–halogen interactions, giving rise to the formation of a dimer about an inversion centre. This work also demonstrates that the rigidity of the ligand allows the formation of other types of nonclassical interactions (C—H...Cl and C—H...O), yielding a three‐dimensional network. 相似文献
4.
Juan Granifo Rubn Gavio Eleonora Freire Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):m269-m274
The Zn complexes bis(acetylacetonato‐κ2O,O′)bis{4′‐[4‐(methylsulfanyl)phenyl]‐4,2′:6′,4′′‐terpyridine‐κN1}zinc(II), [Zn(C5H7O2)2(C22H17N3S)2], (I), and {μ‐4′‐[4‐(methylsulfanyl)phenyl]‐4,2′:6′,4′′‐terpyridine‐κ2N1:N1′′}bis[bis(acetylacetonato‐κ2O,O′)zinc(II)], [Zn2(C5H7O2)4(C22H17N3S)], (II), are discrete entities with different nuclearities. Compound (I) consists of two centrosymmetrically related monodentate 4′‐[4‐(methylsulfanyl)phenyl]‐4,2′:6′,4′′‐terpyridine (L1) ligands binding to one ZnII atom sitting on an inversion centre and two centrosymmetrically related chelating acetylacetonate (acac) groups which bind via carbonyl O‐atom donors, giving an N2O4 octahedral environment for ZnII. Compound (II), however, consists of a bis‐monodentate L1 ligand bridging two ZnII atoms from two different Zn(acac)2 fragments. Intra‐ and intermolecular interactions are weak, mainly of the C—H...π and π–π types, mediating similar layered structures. In contrast to related structures in the literature, sulfur‐mediated nonbonding interactions in (II) do not seem to have any significant influence on the supramolecular structure. 相似文献
5.
The title complex, [Ag4(C7H5O3)2(C8H6N2)4(C7H6O3)4], lies about an inversion centre and has a unique tetranuclear structure consisting of four AgI atoms bridged by four N atoms from two 1,8‐naphthyridine (napy) ligands to form an N:N′‐bridge and four O atoms from two salicylate (SA) ligands to form an O:O′‐bridge. The Ag atoms have distorted octahedral coordination geometry. The centrosymmetric Ag4 ring has Ag—Ag separations of 2.772 (2) and 3.127 (2) Å, and Ag—Ag—Ag angles of 107.70 (4) and 72.30 (4)°. All SA hydroxy groups take part in intramolecular O—H⋯O hydrogen bonding. In the crystal packing, the napy rings are oriented parallel and overlap one another. These π–π interactions, together with weak intermolecular C—H⋯O contacts, stabilize the crystal structure. 相似文献
6.
Pablo Romo Jairo Quiroga Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(8):779-785
The synthesis and characterization of three new dispiro[indoline‐3,3′‐pyrrolizine‐1′,5′′‐thiazolidine] compounds are reported, together with the crystal structures of two of them. (3RS,1′SR,2′SR,7a′SR)‐2′‐(4‐Chlorophenyl)‐1‐hexyl‐2′′‐sulfanylidene‐5′,6′,7′,7a′‐tetrahydro‐2′H‐dispiro[indoline‐3,3′‐pyrrolizine‐1′,5′′‐thiazolidine]‐2,4′′‐dione, C28H30ClN3O2S2, (I), (3RS,1′SR,2′SR,7a′SR)‐2′‐(4‐chlorophenyl)‐1‐benzyl‐5‐methyl‐2′′‐sulfanylidene‐5′,6′,7′,7a′‐tetrahydro‐2′H‐dispiro[indoline‐3,3′‐pyrrolizine‐1′,5′′‐thiazolidine]‐2,4′′‐dione, C30H26ClN3O2S2, (II), and (3RS,1′SR,2′SR,7a′SR)‐2′‐(4‐chlorophenyl)‐5‐fluoro‐2′′‐sulfanylidene‐5′,6′,7′,7a′‐tetrahydro‐2′H‐dispiro[indoline‐3,3′‐pyrrolizine‐1′,5′′‐thiazolidine]‐2,4′′‐dione, C22H17ClFN3O2S2, (III), were each isolated as a single regioisomer using a one‐pot reaction involving l ‐proline, a substituted isatin and (Z)‐5‐(4‐chlorobenzylidene)‐2‐sulfanylidenethiazolidin‐4‐one [5‐(4‐chlorobenzylidene)rhodanine]. The compositions of (I)–(III) were established by elemental analysis, complemented by high‐resolution mass spectrometry in the case of (I); their constitutions, including the definition of the regiochemistry, were established using NMR spectroscopy, and the relative configurations at the four stereogenic centres were established using single‐crystal X‐ray structure analysis. A possible reaction mechanism for the formation of (I)–(III) is proposed, based on the detailed stereochemistry. The molecules of (I) are linked into simple chains by a single N—H…N hydrogen bond, those of (II) are linked into a chain of rings by a combination of N—H…O and C—H…S=C hydrogen bonds, and those of (III) are linked into sheets by a combination of N—H…N and N—H…S=C hydrogen bonds. 相似文献
7.
Hyun‐Chul Kim Ja‐Min Gu Seong Huh Chul‐Hyun Yo Youngmee Kim 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(10):929-935
Two new one‐dimensional CuII coordination polymers (CPs) containing the C2h‐symmetric terphenyl‐based dicarboxylate linker 1,1′:4′,1′′‐terphenyl‐3,3′‐dicarboxylate (3,3′‐TPDC), namely catena‐poly[[bis(dimethylamine‐κN)copper(II)]‐μ‐1,1′:4′,1′′‐terphenyl‐3,3′‐dicarboxylato‐κ4O,O′:O′′:O′′′] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), and catena‐poly[[aquabis(dimethylamine‐κN)copper(II)]‐μ‐1,1′:4′,1′′‐terphenyl‐3,3′‐dicarboxylato‐κ2O3:O3′] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4‐diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours, i.e. violet plates for (I) and blue needles for (II), both of which were analysed by X‐ray crystallography. The 3,3′‐TPDC bridging ligands coordinate the CuII ions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one‐dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutually trans positions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one‐dimensional coordination polymer chains, forming a two‐dimensional network in (I) and a three‐dimensional network in (II). 相似文献
8.
Alain Bekaert Pascale Lemoine Jean Daniel Brion Bernard Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):m76-m77
The title compound, tris[(R)‐2‐hydroxypropanamide‐κ2O,O′]zinc(II) tetrabromozincate, [Zn(C3H7NO2)3][ZnBr4], contains one monomeric six‐coordinate zinc complex cation and one tetrahedral [ZnBr4]2− anion. Both ZnII atoms lie on threefold axes. Coordination in the cation occurs via the amide and hydroxy O atoms [Zn—O = 2.074 (5) and 2.073 (6) Å] and has a distorted octahedral geometry, with cis‐O—Zn—O angles in the range 76.2 (2)–109.2 (2)°. In the crystal structure, the cations and anions are linked by N—H⋯Br and O—H⋯O hydrogen bonds, generating a three‐dimensional network. 相似文献
9.
Andrew C. Brooks Peter Day John D. Wallis 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(5):o245-o247
The crystal structure of the title compound [systematic name: 2‐(1,3‐dithiolo[4,5‐b][1,4]dithiin‐2‐ylidene)‐6,6‐bis(methoxyethoxymethoxymethyl)‐1,3‐dithiolo[4,5‐b][1,4]dithiepine], C21H30O6S8, a spiro‐substituted BEDT–TTF analogue [BEDT–TTF is bis(ethylenedithio)tetrathiafulvalene], has a strongly bent heterocyclic framework. The seven‐membered ring adopts a pseudo‐chair conformation with notably widened ring bond angles, especially at the methylene C atoms [119.49 (11) and 117.60 (11)°]. The axial side chain adopts an extended conformation, but the equatorial side chain curls back on itself and the O atom nearest the ring system is involved in three short contacts to H atoms (2.45–2.53 Å). The molecules pack in centrosymmetrically related pairs, which are isolated from each other by columns of the polyether side chains. This study emphasizes the ease of distortion of the neutral bis(propylenedithio)tetrathiafulvalene ring structure, and how the need to accommodate side chains can easily override the tendency of these donor systems to form stacks in the crystalline state. 相似文献
10.
Eric P. Kelson Proma P. Phengsy Atta M. Arif 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):517-519
The aldehyde moiety in the title complex, chloro(2‐pyridinecarboxaldehyde‐N,O)(2,2′:6′,2′′‐terpyridine‐κ3N)ruthenium(II)–chloro(2‐pyridinecarboxylic acid‐N,O)(2,2′:6′,2′′‐terpyridine‐κ3N)ruthenium(II)–perchlorate–chloroform–water (1.8/0.2/2/1/1), [RuCl(C6H5NO)(C15H11N3)]1.8[RuCl(C6H5NO2)(C15H11N3)]0.2(ClO4)2·CHCl3·H2O, is a structural model of substrate coordination to a transfer hydrogenation catalyst. The title complex features two independent RuII complex cations that display very similar distorted octahedral coordination provided by the three N atoms of the 2,2′:6′,2′′‐terpyridine ligand, the N and O atoms of the 2‐pyridinecarboxaldehyde (pyCHO) ligand and a chloride ligand. One of the cation sites is disordered such that the aldehyde group is replaced by a 20 (1)% contribution from a carboxylic acid group (aldehyde H replaced by carboxyl O—H). Notable dimensions in the non‐disordered complex cation are Ru—N 2.034 (2) Å and Ru—O 2.079 (2) Å to the pyCHO ligand and O—C 1.239 (4) Å for the pyCHO carbonyl group. 相似文献
11.
Lee Martin Anthony Christian Hiroki Akutsu 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(6):m157-m159
The title compound, Cs3[Cr(C2O4)3]·2H2O, has been synthesized for the first time and the spatial arrangement of the cations and anions is compared with those of the other members of the alkali metal series. The structure is built up of alternating layers of either the d or l enantiomers of [Cr(oxalate)3]3−. Of note is that the distribution of the [Cr(oxalate)3]3− enantiomers in the Li+, K+ and Rb+ tris(oxalato)chromates differs from those of the Na+ and Cs+ tris(oxalato)chromates, and also differs within the corresponding BEDT‐TTF [bis(ethylenedithio)tetrathiafulvalene] conducting salts. The use of tris(oxalato)chromate anions in the crystal engineering of BEDT‐TTF salts is discussed, wherein the salts can be paramagnetic superconductors, semiconductors or metallic proton conductors, depending on whether the counter‐cation is NH4+, H3O+, Li+, Na+, K+, Rb+ or Cs+. These materials can also be superconducting or semiconducting, depending on the spatial distribution of the d and l enantiomers of [Cr(oxalate)3]3−. 相似文献
12.
M. John Plater Mark R. St J. Foreman R. Alan Howie 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(10):m487-m489
The structure of the title compound, [Co4(C9H3O6)2(OH)2(C8H6N4)(H2O)2]·2H2O, contains three separate species, namely the μ5‐bridging C9H3O63? anion, the doubly chelating and therefore μ2‐bridging C8H6N4 ligand (bipyrimidine, BPM), and the dihydrated diaquadihydroxy tetranuclear cationic cluster, [Co4(OH?)2(H2O)2]6+·2H2O, which lies on a crystallographic centre of symmetry, as does the BPM ligand with, in this case, the centre of symmetry coincident with the midpoint of the C—C bond joining the six‐membered rings. Within the cation cluster, the Co atoms of one pair are five‐coordinate and those of the other six‐coordinate. 相似文献
13.
Karel Mach Jií Kubita Ivana Císaov Petr tpni
ka 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):m116-m118
Reacting stoichiometric amounts of 1‐(diphenylphosphino)ferrocenecarboxylic acid and [Ti(η5‐C5HMe4)2(η2‐Me3SiC[triple‐bond]CSiMe3)] produced the title carboxylatotitanocene complex, [{μ‐1κ2O,O′:2(η5)‐C5H4CO2}{2(η5)‐C5H4P(C6H5)2}{1(η5)‐C5H(CH3)4}2FeIITiIII] or [FeTi(C9H13)2(C6H4O2)(C17H14P)]. The angle subtended by the Ti/O/O′ plane, where O and O′ are the donor atoms of the κ2‐carboxylate group, and the plane of the carboxyl‐substituted ferrocene cyclopentadienyl is 24.93 (6)°. 相似文献
14.
Zun‐Ting Zhang Xin‐Li Cheng Yun He 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(10):m484-m487
In methylaminium 4′,7‐dihydroxyisoflavone‐3′‐sulfonate dihydrate, CH6N+·C15H9O7S−·2H2O, 11 hydrogen bonds exist between the methylaminium cations, the isoflavone‐3′‐sulfonate anions and the solvent water molecules. In hexaaquairon(II) bis(4′,7‐diethoxyisoflavone‐3′‐sulfonate) tetrahydrate, [Fe(H2O)6](C19H17O7S)2·4H2O, 12 hydrogen bonds exist between the centrosymmetric [Fe(H2O)6]2+ cation, the isoflavone‐3′‐sulfonate anions and the solvent water molecules. Additional π–π stacking interactions generate three‐dimensional supramolecular structures in both compounds. 相似文献
15.
Mamiko Odoko Kyouta Yamamoto Nobuo Okabe 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):m469-m470
In the title compound, [Ca(C6H5O4)2(C6H6O4)2]·4H2O, which is a kojic acid–Ca2+ complex, the Ca atom is on a twofold axis and is octacoordinated by O atoms from four pyrone ligand molecules. The hydroxyl and ketone O atoms of each ligand form a five‐membered chelate ring with the Ca atom. The crystal structure is stabilized by partial stacking and O—H?O hydrogen bonds. 相似文献
16.
Helle Svendsen Jacob Overgaard Dr. Marie A. Chevallier Eric Collet Prof. Dr. Yu‐Sheng Chen Dr. Frank Jensen Prof. Dr. Bo B. Iversen Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(24):7215-7223
Single‐crystal X‐ray diffraction measurements have been carried out on [Nd(dmf)4(H2O)3(μ‐CN)Fe(CN)5]?H2O ( 1 ; dmf=dimethylformamide), [Nd(dmf)4(H2O)3(μ‐CN)Co(CN)5]?H2O ( 2 ), [La(dmf)4(H2O)3(μ‐CN)Fe(CN)5]?H2O ( 3 ), [Gd(dmf)4(H2O)3(μ‐CN)Fe(CN)5]?H2O ( 4 ), and [Y(dmf)4(H2O)3(μ‐CN)Fe(CN)5]?H2O ( 5 ), at 15(2) K with and without UV illumination of the crystals. Significant changes in unit‐cell parameters were observed for all the iron‐containing complexes, whereas 2 showed no response to UV illumination. Photoexcited crystal structures have been determined for 1 , 3 , and 4 based on refinements of two‐conformer models, and excited‐state occupancies of 78.6(1), 84(6), and 86.6(7) % were reached, respectively. Significant bond‐length changes were observed for the Fe–ligand bonds (up to 0.19 Å), the cyano bonds (up to 0.09 Å), and the lanthanide–ligand bonds (up to 0.10 Å). Ab initio theoretical calculations were carried out for the experimental ground‐state geometry of 1 to understand the electronic structure changes upon UV illumination. The calculations suggest that UV illumination gives a charge transfer from the cyano groups on the iron atom to the lanthanide ion moiety, {Nd(dmf)4(H2O)3}, with a distance of approximately 6 Å from the iron atom. The charge transfer is accompanied by a reorganization of the spin state on the {Fe(CN)6} complex, and a change in geometry that produces a metastable charge‐transfer state with an increased number of unpaired electrons, thus accounting for the observed photomagnetic effect. 相似文献
17.
Jan Moncol Klaudia Jomova Lubomir Zelenicky Tadeusz Lis Marian Valko 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(9):m318-m320
The title compound, [Cu4(C7H4ClO2)4(C6H6NO)4], consists of isolated tetranuclear clusters, where the Cu2+ cations are five‐ and sixfold coordinated by O atoms from the 4‐chlorobenzoate anions and by pyridine N and methanolate O atoms from bidentate 2‐pyridylmethanolate ligands. While three Cu atoms are six‐coordinated by an NO5 donor set forming distorted octahedra, the fourth Cu atom is five‐coordinated by an NO4 donor set forming a distorted tetragonal–pyramidal coordination around the Cu atom. The nucleus is a deformed cubane‐like Cu4O4 structure, with Cu...Cu distances in the range 3.0266 (11)–3.5144 (13) Å. 相似文献
18.
Mireille Perec Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(11):m339-m342
In the monomeric title compound, [Cu(C4H4O5)(C6H6N2O)(H2O)]·1.5H2O, the CuII cation is bound in a square‐pyramidal coordination to a tridentate oxydiacetate (ODA) ligand, a monodentate pyridine‐3‐carboxamide (p3ca) ligand and one aqua ligand, where the two organic ligands form the basal plane and the water O atom occupies the unique apical site. The ODA ligand presents a slight out‐of‐plane puckering in its central ether O atom, while the p3ca ligand is essentially planar. The availability of efficient donors and acceptors for hydrogen bonding results in the formation of strongly linked hydrogen‐bonded bilayers parallel to (101), with an interplanar distance of 3.18 (1) Å and a stacking separation between the bilayers of 3.10 (1) Å, both of them governed by extended π–π interactions. The disordered nature of the solvent water molecules around inversion centres is discussed. The monoaqua compound is compared with the octahedral diaqua analogue, [Cu(C4H4O5)(C6H6N2O)(H2O)2], reported recently [Perec & Baggio (2009). Acta Cryst. C 65 , m296–m298]. 相似文献
19.
Ana María Atria Mauricio Morel Maria Teresa Garland Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(1):m17-m21
The structure of the ionic title compound, (C5H7N6)2[Nd2(C5O5)4(H2O)8], consists of anionic dimers built around an inversion centre and is made up of an NdIII cation, two croconate (croco) dianions and four water molecules (plus their inversion images), with two noncoordinated symmetry‐related 2,6‐diamino‐1H‐purin‐3‐ium (Hdap+) cations providing charge balance. Each NdIII atom is bound to nine O atoms from four water and three croco units. The coordination polyhedron has the form of a rather regular monocapped square antiprism. The croconate anions are regular and the Hdap+ cation presents a unique, thus far unreported, protonation state. The abundance of hydrogen‐bonding donors and acceptors gives rise to a complex packing scheme consisting of dimers interlinked along the three crystallographic directions and defining anionic `cages' where the unbound Hdap+ cations lodge, linking to the mainframe via (N—H)Hdap...Owater/croco and (O—H)water...NHdap interactions. 相似文献
20.
Dejan Poleti Ljiljana Karanovi Vukadin M. Leovac Violeta S. Jevtovi 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):m73-m75
The title compound, dibromo(3‐hydroxy‐5‐hydroxymethyl‐2‐methyl‐4‐pyridinecarboxaldehyde semicarbazone‐κ3N1,O3,O3′)copper(II), [CuBr2(C9H12N4O3)], consists of discrete complex units with the tridentate pyridoxal semicarbazone ligand as a zwitterion in an almost planar configuration. The CuII ions are in a distorted square‐pyramidal coordination, with the equatorial Br atom at a distance of 2.4017 (6) Å and the apical Br atom at a distance of 2.6860 (6) Å. 相似文献