The asymmetric unit of the title complex, [Ir2Cl4(C12H19)2], a versatile starting material for the preparation of uniquely substituted pentaalkylcyclopentadienyl–iridium complexes, consists of an iridium(III) atom, a substituted cyclopentadienyl ligand and two chlorine ligands. The full dimer is generated by an inversion center. In the dimer, the two IrIII atoms and two bridging Cl atoms form a perfectly planar ring. The two IrIII atoms and the two terminal Cl atoms also form a rigorous plane that is orthogonal [89.48 (3)°] to the Ir2Cl2 ring. The plane of the cyclopentadienyl ligand forms a dihedral angle of 54.06 (7)° with respect to the Ir2Cl2 ring.
In the title compound, [Fe(C5H5)(C15H11N2O)], the cyclopentadienyl rings are essentially eclipsed, and the dihedral angle between the cyclopentadienyl ring planes is 0.632 (10)°. The Fe atom is slightly closer to the substituted cyclopentadienyl ring, with an Fe–centroid distance of 1.6374 (3) Å [1.6494 (3) Å for the unsubstituted ring]. The amide group is essentially coplanar with the substituted cyclopentadienyl ring, with an N—C(O)—C—C torsion angle of 2.3 (3)°.
In the title compound, [Ti(C8H13Si)(C11H21Si2)Cl2], the TiIV atom is bonded to two Cl atoms, one 1,3-bis(trimethylsilyl)cyclopentadienyl (Si2Cp) and one (trimethylsilyl)cyclopentadienyl ring (SiCp). The Si2Cp centroid–titanium distance is 2.0763 (10) Å and the SiCp centroid–titanium distance is 2.0793 (10) Å. The angle subtended at the Ti atom by the centroids of both cyclopentadienyl rings is 131.22 (4)° and the Cl—Ti—Cl angle is 94.14 (2)°.
The title complex, dichlorido[N,N-dimethyl-2-(η5-tetramethylcyclopentadienyl)acetamidinido-κN′]titanium(IV), [Ti(C13H20N2)Cl2], exhibits an unusual ansa-bridged conformation. The cyclopentadienyl ring and the mean plane of the Ti—N=C—C—C fragment form a dihedral angle of 88.08 (11)°.
In the title compound, [Co(C13H9)(C28H20)], the Co atom is sandwiched between cyclopentadienyl and cyclobutadienyl rings that are inclined at a dihedral angle of 2.6 (3)°. The four phenyl rings are tilted with respect to the cyclobutadienyl plane so that the C4Ph4 unit constitutes a four-bladed propeller. The phenyl ring of the phenyl-alkyne substituent is inclined to the cyclopentadienyl ring at an angle of 34.92 (18)°. The crystal structure is stabilized solely by C—H⋯π interactions which generate a three-dimensional network.
In the title compound, [Fe(C5H5)(C17H15N2S)], the cyclopentadienyl (Cp) rings are almost parallel and essentially eclipsed, with a dihedral angle between the Cp ring planes of 0.807 (11)°. The Fe atom is slightly closer to the substituted cyclopentadienyl ring, with an Fe–centroid distance of 1.6510 (8) Å, compared with 1.6597 (8) Å for the unsubstituted ring. The bridging unit between the substituted Cp ring and the naphthyl ring system is planar within 0.0174 Å and makes dihedral angles of 59.032 (10) and 66.02 (2)°, respectively, with these two rings. The angle between the substituted Cp ring and the naphthyl ring system is 72.094 (18)°. The H atoms of the NH groups of the thiourea moiety are positioned anti with respect to each other. In the crystal, molecules form centrosymmetric dimers via pairs of N—H⋯S hydrogen bonds.
In the title compound,, [Fe(C5H5)(C17H20BO2)], the two near parallel cyclopentadienyl rings of the ferrocene group are eclipsed. The benzene ring is tilted with respect to the attached cyclopentadiene ring by 17.0 (1)° and by 24.2 (1)° with respect to the dioxaborolane ring. The molecules assemble in the crystal via C—H⋯π interactions between the cyclopentadienyl H atoms and the benzene and cyclopentadienyl rings of neighbouring molecules.
In the crystal structure of the title substituted ferrocene complex, [Fe(C19H18O2P)2], the FeII atom lies on a twofold rotation axis, giving an eclipsed cyclopentadienyl conformation with a ring centroid separation of 3.292 (7) Å and an Fe—C bond-length range of 2.0239 (15)–2.0521 (15) Å. In the ligand, the cyclopentadienyl ring forms dihedral angles of 60.36 (6) and 82.93 (6)° with the two benzene rings of the diphenylphosphine group, while the dihedral angle between the benzene rings is 67.4 (5)°.
In the title molecule, [Fe(C5H5)(C16H12N)], the cyclopentadienyl rings are approximately eclipsed and the interplanar angle is 0.8 (7)°. The Fe atom is slightly closer to the substituted cyclopentadienyl ring, with an Fe⋯centroid distance of 1.639 (2) Å, compared with 1.645 (2) Å for the unsubstituted ring. The C=N double bond is essentially coplanar with the substituted cyclopentadienyl ring with a deviation of 10.3 (1)°. The angle formed by the C=N double bond and the naphthalene ring system is 47.1 (1)°. The C—N=C—C torsion angle is 177.32 (5)°.
In the cobaltocenium group of the title compound, [AuCo(C5H5)(C17H14P)Cl]PF6, the substituted cyclopentadienyl (Cps) and the unsubstituted cyclopentadienyl (Cp) ring planes are almost parallel, making a dihedral angle of 3.1 (3)°. The C atoms in Cp and Cps are in an eclipsed conformation. The AuI atom is coordinated by a P atom from the diphenylphosphanyl group and a Cl atom in an almost linear arrangement [P—Au—Cl = 178.15–(7)°]. Two hexafluoridophosphate anions are each located on a twofold rotation axis. In the crystal, the complex cations and hexafluoridophosphate anions are linked via intermolecular C—H⋯F hydrogen bonds.
In the title compound, [Fe(C5H5)(C11H8Br)], the distance of the Fe atom from the centroids of the unsubstituted and substituted cyclopentadienyl (Cp) rings is 1.644 (1) and 1.643 (1) Å, respectively. The ferrocenyl moiety deviates from an eclipsed geometry, with marginally tilted Cp rings and an interplanar angle between the Cp and benzene rings of 13.0 (4)°. The crystal structure is stabilized by C—H⋯π interactions between a cyclopentadienyl H atom and the cyclopentadienyl ring of a neighbouring molecule.
In the title compound, [FePdBr(C5H5)(C11H10N2)(C26H36NP)]·CH2Cl2, the Pd atom displays a distorted square-planar coordination environment. The five-membered metallacycle adopts an envelope conformation with the coordinated cyclopentadienyl C atom 0.4222 (4) Å out of plane. The dihedral angle between the pyrimidinyl ring and substituted cyclopentadienyl ring is 21.47 (2)°. In the crystal structure, the dimeric unit is generated through the C—H⋯π contact via a crystallographic inversion centre, while the C—H⋯Cl contacts in the dimeric centre link the dichlormethane molecules with the Pd complex molecules.
The title compound, [FeZr2(C5H5)4Cl2(C13H18B2)], is a heteronuclear complex that consists of a ferrocenophane moiety substituted at each cyclopentadienyl (Cp) ring by a BH3 group; the BH3 group is bonded via two H atoms to the Zr atom of the zirconocene chloride moiety in a bidentate fashion. The two Cp rings of the ferrocenophane moiety are aligned at a dihedral angle of 8.9 (4)° arising from the strain of the propane-1,3-diyl bridge linking the two Cp rings. [One methylene group is disordered over two positions with a site-occupation factor of 0.552 (18) for the major occupied site.] The dihedral angles between the Cp rings at the two Zr atoms are 50.0 (3) and 51.7 (3)°. The bonding Zr⋯H distances are in the range 1.89 (7)–2.14 (7) Å. As the two Cp rings of the ferrocene unit are connected by an ansa bridge, the two Zr atoms approach each other at 6.485 (1) Å. The crystal packing features C—H⋯Cl interactions.
The title compound, [Zr3(C5H5)6Cl2O2], exists as discrete molecules possessing a series of three Cp2Zr units (Cp is cyclopentadienyl) bridged by oxide ligands and end-capped by chloride ligands. The Cp planes in the central and terminal zirconocene units form dihedral angles of 53.3 (2) and 53.5 (2)°, respectively. The two Zr—O—Zr bridge angles are nearly linear and form a planar Zr3O2 core. The molecule bears C2 symmetry with the central Zr atom lying on a crystallographic twofold axis.
In the title compound, [Fe(C5H5)(C12H11N2O2)], the two cyclopentadienyl (Cp) rings are nearly eclipsed and parallel to each other, the dihedral angle between their mean planes being 2.54 (1)°. One of the Cp rings is substituted by a nitrobenzenamine group, which is essentially perpendicular to the substituted cyclopentadienyl ring, with an N—C(H2)—C—C torsion angle of 89.8 (2)°. Intramolecular N—H⋯O and N—H⋯N hydrogen bonds occur. In the crystal, weak C—H⋯O hydrogen bonds link adjacent molecules.
The title compound, [Fe(C5H5)(C14H11O)], exists as the E isomer, and the substituent is fully conjugated with the attached five-membered ring. In the ferrocene unit, the substituted cyclopentadienyl ring (Cps) plane and unsubstituted cyclopentadienyl ring (Cp) plane are almost parallel, and the C atoms in Cp and Cps are in an eclipsed conformation. In the crystal structure, molecules are linked into C(5) chains via intermolecular C—H⋯O hydrogen bonds, and neighbouring chains are assembled into sheets by intermolecular C—H⋯π(arene) hydrogen bonds along the c axis.
In the title compound, [CoRu(C17H14P)2ClH(C18H15P)(CO)]PF6·2CH2Cl2, the RuII atom is coordinated by three P atoms from a chelating 1,1′-bis(diphenylphosphanyl)cobaltocenium ligand and a triphenylphosphine ligand, one CO ligand, one Cl atom and one H atom in a distorted octahedral geometry. In the cobaltocenium unit, the two cyclopentadienyl rings are almost parallel, making a dihedral angle of 1.2 (3)°. The F atoms of the hexafluoridophosphate anion are disordered over two sets of sites, with an occupancy ratio of 0.849 (11):0.151 (11). Intramolecular C—H⋯Cl hydrogen bonds occur in the complex cation. The complex cations, hexafluoridophosphate anions and dichloromethane solvent molecules are linked by intermolecular C—H⋯F hydrogen bonds.
In the title molecule, [Fe2(C5H5)2(C17H16Si)], the cyclopentadienyl rings linked to the same Fe atom are approximately eclipsed and the interplanar angles are 1.8 (2) and 3.4 (2)°. The Fe atom is slightly closer to the substituted cyclopentadienyl ring.
In the title compound, [Fe(C5H5)(C14H10NO3)], the cyclopentadienyl rings are in an eclipsed conformation and the pyran ring adopts a half-chair conformation. The mean plane of the pyran ring makes dihedral angles of 79.33 (1) and 80.73 (1)°, respectively, with the substituted and unsubstituted cyclopentadienyl rings. In the crystal, pairs of C—H⋯O hydrogen bonds link the molecules into inversion dimers with R
In the title compound, [Zr(C5H5)(C13H9)2Cl]·C7H8, the ZrIV atom is coordinated by a Cl atom, a cyclopentadienyl (Cp) ligand [Zr–centroid (Cp) = 2.199 (3) Å] and two fluorenyl ligands (Fl) [Zr–centroid (Fl) = 2.273 (2) Å and Zr—CH from fluorenyl = 2.355 (2) Å] in a distorted tetragonal geometry. The dihedral angles between the mean planes of the fluorenyl ring systems and the Cp ring are 36.62 (6)° for the η1-coordinated fluorenyl and 52.85 (6)° for the η5-coordinated fluorenyl, while the dihedral angle between the mean planes of the two fluorenyl ring systems is 76.18 (7)°.
The title compound, [TiW(C5H5)2(C7H5O)Cl(CO)5], consists of two metal centres, with a (tungstenpentacarbonyl)oxyphenylcarbene unit coordinated by a titanocene chloride. The oxycarbene group is nearly planar, with the phenyl ring twisted by an angle of 39.1 (2)° with respect to this plane. One of the cyclopentadienyl rings undergoes an offset face-to-face π–π interaction [3.544 (6) Å] with the symmetry-related cyclopentadienyl ring of a neighbouring molecule.
The title compound, [Fe(C5H5)(C8H9S)(CO)2], is a three-legged piano-stool iron(II) complex that is characterized by a thioethyl-linked phenyl ring and a cyclopentadienyl moiety that occupies the apical coordination site. The two aromatic rings are essentially planar with the same maximum deviation of 0.009 Å. The mean planes of the phenyl and cyclopentadienyl rings bisect at an acute angle of 50.08°.
The title compound, [Ru2(C13H15S)2(CO)4], is a centrosymmetric binuclear metal–carbonyl complex containing an Ru—Ru single bond [2.7511 (8) Å]. Each RuI atom is coordinated by two bridging carbonyl ligands, one terminal carbonyl ligand and one η5-cyclopentadienyl group. The complex has a trans conformation and the two cyclopentadienyl ring planes are parallel. The crystal structure involves weak C—H⋯O hydrogen bonds.
The chemically achiral title molecule, [Ti(C4H10N)2(C21H16N2)], crystallizes in the chiral space group P21. All three N atoms coordinating to the TiIV atom adopt planar environments [sums of valence angles = 359.5 (6), 360.0 (7) and 360.0 (6)°], which is indicative of pπ–dπ donation from all of these N atoms to the metal and, thus, of the formal 18 e− nature of the complex. The overall coordination about the TiIV atom is distorted tetrahedral, assuming the cyclopentadienyl ring occupies one coordination site. The Ti—Nimidazole amide-type bond is longer by approximately 0.16 Å than the other two Ti—Namide bonds.
At 296 (2) K, both complexed rings in the iron(II) complex cation of the title salt, [Fe(C5H5)(C16H10O2)]PF6, are almost parallel [dihedral angle between planes = 2.4 (3)°]. The quaternary C atoms of the complexed arene ring are located at the longest distance from the Fe atom, with Fe—C distances of 2.112 (4) and 2.105 (3) Å, which are slightly longer than the average Fe—C distance for this ring (2.083 Å). The Fe ion is located 1.660 (1) and 1.543 (1) Å, respectively, from the cyclopentadienyl and the complexed arene ring.