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Mer-[3-Phenyl-5-(2-pyridyl-?N)-1,2,4-triazol-1-ido-?N]bis-(2-quinolylphenyl-?C,N)iridium(III) deuterochloro-form disolvate.

ABSTRACT: In the title compound, [Ir(C(13)H(9)N(4))(C(15)H(10)N)(2)]·2CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles ranging from 74.85?(8) to 83.99?(8)°. The bond lengths at iridium show the expected trans influence, with Ir-N trans to C being appreciably longer than trans to N. The chelate rings are mutually perpendicular to a reasonable approximation [interplanar angles ranging from 77.79?(6) to 83.93?(7)°]. All ligands are approximately planar; the maximum inter-planar angles within ligands are ca 12°. One CDCl(3) solvent molecule is severly disordered and was excluded from the refinement.

SUBMITTER: Jones PG

PROVIDER: S-EPMC3009293 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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mer-[3-Phenyl-5-(2-pyridyl-κN)-1,2,4-triazol-1-ido-κN]bis-(2-quinolylphenyl-κC,N)iridium(III) deuterochloro-form disolvate.

Jones Peter G PG Freund Andreas A Debeaux Marc M Kowalsky Wolfgang W Johannes Hans-Hermann HH

Acta crystallographica. Section E, Structure reports online 20101013 Pt 11

In the title compound, [Ir(C(13)H(9)N(4))(C(15)H(10)N)(2)]·2CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles ranging from 74.85 (8) to 83.99 (8)°. The bond lengths at iridium show the expected trans influence, with Ir-N trans to C being appreciably longer than trans to N. The chelate rings are mutually perpendicular to a reasonable approximation [interplanar angles ranging from 77.79 (6) to 83.93 (7)°]. All ligands are approximately planar; the maximum inte ...[more]

PMID: 21588839

Similar Datasets

mer-Bis[2-(1,3-benzothiazol-2-yl)phenyl-?C,N][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-?N,N]iridium(III) deuterochloro-form 3.5-solvate.

Project description:In the title compound, [Ir(C(13)H(9)N(4))(C(13)H(8)NS)(2)]·3.5CDCl(3), the coordination at iridium is octa-hedral, but with narrow ligand bite angles. The bond lengths at iridium show the expected trans influence, with the Ir-N bonds trans to C being appreciably longer than those trans to N. The chelate rings are mutually perpendicular, the inter-planar angles between them all lying within 6° of 90°. All ligands are approximately planar; the maximum inter-planar angles within ligands are ca 10°. The three ordered deuterochloro-form mol-ecules are all involved in C?D-A contacts that can be inter-preted as hydrogen bonds of various types. The fourth deuterochloroform is disordered over an inversion centre.

| S-EPMC3007894 | biostudies-other

mer-Bis[3,5-difluoro-2-(2-pyrid-yl)phenyl-?C,N]{5-(2-pyridyl-?N)-3-[3-(4-vinyl-benz-yloxy)phen-yl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate.

Project description:In the title compound, [Ir(C(11)H(6)F(2)N)(2)(C(22)H(17)N(4)O)]·CH(3)OH, the coordination at iridium is essentially octa-hedral, but with distortions associated with the bite angles of the ligands [76.25?(9)-80.71?(12)°] and the differing trans influences of C and N ligands [Ir-N = 2.04?Å (average) trans to N but 2.14?Å trans to C]. All three bidentate ligands have coordinating ring systems that are almost coplanar [inter-planar angles = 1.7?(1)-3.8?(2)°]. The vinyl-benzyl group is disordered over two positions with occupations of 0.653?(4) and 0.347?(4). The methanol solvent mol-ecule is involved in a classical O-H?N hydrogen bond to a triazole N atom.

| S-EPMC2980050 | biostudies-literature

Diaqua-bis-[5-(pyrazin-2-yl-?N(1))-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-?N(1)]cobalt(II) methanol disolvate.

Project description:The Co(II) ion in the title mononuclear compound, [Co(C(11)H(7)N(6))(2)(H(2)O)(2)]·2CH(3)OH, is located on an inversion center and is six-coordinated in a distorted octa-hedral geometry defined by four N atoms from two deprotonated 5-(pyrazin-2-yl-?N)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ide (ppt) ligands and two water mol-ecules. In the crystal, the complex mol-ecules and lattice methanol mol-ecules are linked via O-H?N and O-H?O hydrogen bonds, generating a two-dimensional supra-molecular network parallel to (001). ?-? inter-actions between the triazole and pyrazine rings and between the pyridine rings are present [centroid-centroid distances = 3.686?(3) and 3.929?(4)?Å, respectively].

| S-EPMC3344341 | biostudies-literature

Diaqua-bis-{5-(pyridin-2-yl-?N)-3-[4-(pyri-din-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-?N (1)}zinc.

Project description:The asymmetric unit of the title compound, [Zn(C18H12N5)2(H2O)2], consists a Zn(II) ion, located on an inversion center, a deprotonated 5-pyridin-2-yl-3-[4-(pyridin-4-yl)phen-yl]-1H-1,2,4-triazol-1-ido ligand and a water mol-ecule. The whole mol-ecule is generated by inversion symmetry. The Zn(II) ion has a distorted octa-hedral coordination geometry, defined by four N atoms from the two deprotonated organic ligands and two water O atoms. In the crystal, O-H?N hydrogen bonds link the mol-ecules, forming a three-dimensional network.

| S-EPMC3629490 | biostudies-literature

Diaqua-bis-{3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-?N)-1H-1,2,4-triazol-1-ido-?N(1)}zinc.

Project description:The centrosymmetric mol-ecule of the title compound, [Zn(C(16)H(11)N(6))(2)(H(2)O)(2)], contains one Zn(2+) ion located on a center of symmetry, two 3-[4-(1H-imidazol-1-yl)phen-yl]-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-ide (Ippyt) ligands and two coordinating water mol-ecules. The Zn(II) ion is six-coordinated in a distorted octa-hedral coordination geometry by four N atoms from two Ippyt ligands and by two O atoms from two water mol-ecules. Adjacent units are inter-connected though O-H?N hydrogen bonds, forming a three-dimensional network.

| S-EPMC3435604 | biostudies-literature

3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1).

Project description:In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3?(2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, the mean planes of the phenyl and 1,2,4-triazole rings form a dihedral angle of 30.8?(2)°. The ?-electron delocalization of the amino group with the 1,2,4-triazole nucleus in the 3-phenyl-1,2,4-triazol-5-amine mol-ecule is more extensive than that in the 5-phenyl-1,2,4-triazol-3-amine tautomer. The mol-ecules are linked into a two-dimensional network parallel to (100) by N-H?N hydrogen bonds.

| S-EPMC2968046 | biostudies-literature

Diaqua-bis-[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-κN]zinc.

Project description:The title mononuclear complex, [Zn(C(11)H(7)N(6))(2)(H(2)O)(2)], is composed of one Zn(II) ion, two deprotonated ppt ligands [Hppt = 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole] and two coordinating water mol-ecules. The asymmetric unit consists of one half-mol-ecule that is completed by application of a centre of symmetry. The Zn(II) atom is six-coordinated in an octa-hedral environment, surrounded by two O atoms in the axial positions and four N atoms in the equatorial plane. Adjacent mononuclear units are further linked via O-H⋯N hydrogen-bonding inter-actions, forming a two-dimensional network along (100).

| S-EPMC3274922 | biostudies-literature

Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-?N)-1,2,4-triazol-1-ido-?N(1)]copper(II).

Project description:In the mononuclear title complex, [Cu(C(11)H(7)N(6))(2)], the Cu(II) atom lies on a crystallographic inversion centre and is coordinated by four N atoms from two bidentate chelate monoanionic 3-(pyrazin-2-yl)-5-(pyridin-2-yl-1,2,4-triazol-1-ido ligands, two from the triazolide rings [Cu-N = 1.969?(2)?Å] and two from the pyridine rings [Cu-N = 2.027?(2)?Å], giving a slightly distorted square-planar geometry.

| S-EPMC3344390 | biostudies-literature

Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate.

Project description:A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C(16)H(12)N(6)S(2)·2H(2)O, results in one-half of the mol-ecule and one uncoordinated water mol-ecule described in the asymmetric unit. In the mol-ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08?(15)°. The triazole rings are twisted by a dihedral angle of 37.67?(6)° from the disulfide linkage. The crystal packing is stabilized by inter-molecular N-H?O and O-H?N hydrogen bonds with the water mol-ecules, forming a three-dimensional supra-molecular network.

| S-EPMC3089328 | biostudies-other

Poly[[[diisothio-cyanato-cobalt(II)]-bis-[?-4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol]] dimethyl-formamide disolvate dihydrate].

Project description:In the title compound, {[Co(NCS)(2)(C(16)H(20)N(6)O)(2)]·2C(3)H(7)NO·2H(2)O}(n), each Co(II) ion located on an inversion center is six-coordinated by four equatorial N atoms from four different 4-tert-butyl-2,6-bis-(1,2,4-triazol-1-ylmeth-yl)phenol (L) ligands, and by two N atoms from two axial thio-cyanate anions [Co-N = 2.104?(3)-2.144?(3)?Å]. The metal centres are connected via the bidentate L ligands into two-dimensional polymeric layers parallel to bc plane. The dimethyl-formamide and solvent water mol-ecules participate in inter-molecular O-H?O and O-H?S hydrogen bonds, which consolidate the crystal packing.

| S-EPMC2968591 | biostudies-literature

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