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Poly[bis-(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)].

ABSTRACT: In the title coordination polymer, [Zr(C8H2O6)(C6H12N2O)2] n , the Zr(IV) atom, which lies on a crystallographic twofold rotation axis, is coordinated by two O,O'-bidentate 2,5-dioxidoterephthalate (DHTP(4-)) ligands and two O-bonded 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands (the latter in a cis orientation) in a distorted ZrO6 octa-hedral geometry. The deprotonated hy-droxy and carb-oxy O atoms of the DHTP(4-) ligand chelate the Zr(IV) ion via a six-membered ring; the dihedral angle between the carboxyl-ate group and the aromatic ring is 19.94?(11)°. The DHTP(4-) ligand is completed by crystallographic inversion symmetry and coordinates to two Zr(IV) atoms, thereby forming polymeric zigzag chains propagating in the c-axis direction.

SUBMITTER: Maercz M

PROVIDER: S-EPMC3588472 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature

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Poly[bis-(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)].

Maercz Matthias M Wragg David Stephen DS Dietzel Pascal Daniel Croumbie PD Fjellvåg Helmer H

Acta crystallographica. Section E, Structure reports online 20130216 Pt 3

In the title coordination polymer, [Zr(C8H2O6)(C6H12N2O)2] n , the Zr(IV) atom, which lies on a crystallographic twofold rotation axis, is coordinated by two O,O'-bidentate 2,5-dioxidoterephthalate (DHTP(4-)) ligands and two O-bonded 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands (the latter in a cis orientation) in a distorted ZrO6 octa-hedral geometry. The deprotonated hy-droxy and carb-oxy O atoms of the DHTP(4-) ligand chelate the Zr(IV) ion via a six-membered ring; the dihedral angle betwee ...[more]

PMID: 23476499

Similar Datasets

Poly[bis-(1,3-dimethyl-imidazolidin-2-one)(?2-2,5-dioxidoterephthalato)zirconium(IV)].

Project description:In the title coordination polymer, [Zr(C8H2O6)(C5H10N2O)2] n , the Zr(IV) atom (site symmetry 2) is coordinated by two O,O'-bidentate 2,5-dioxidoterephthalate (DHTP(4-)) ligands and two O-bonded 1,3-dimethyl-2-imidazolidinone (DMI) ligands (the latter in a cis orientation) in a distorted ZrO6 octa-hedral geometry. The deprotonated hy-droxy and carb-oxy O atoms of the DHTP(4-) ligand chelate the Zr(IV) ion via a six-membered ring; the dihedral angle between the carboxyl-ate group and the aromatic ring is 14.46?(11)°. The DHTP(4-) ligand is completed by crystallographic inversion symmetry and coordinates to two Zr(IV) atoms, thereby forming polymeric zigzag chains propagating in [001].

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Bis(1,3-dimethyl-1,3-diazinan-2-one)dinitratodioxidouranium(VI).

Project description:The title compound, [U(NO(3))(2)O(2)(C(6)H(12)N(2)O)(2)], exhibits a hexa-gonal-bipyramidal geometry around the U(VI) ion, which is situated on an inversion centre and coordinated by two oxide ligands in the axial positions, and four O atoms from two bidentate NO(3) (-) and two O atoms from two 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands in the equatorial plane. These ligands are located in trans positions. The -(CH(2))(3)- moiety in the DMPU ligand is disordered over two positions in a 0.786?(11):0.214?(11) ratio.

| S-EPMC3050256 | biostudies-literature

Crystal structure of di-bromido-bis-(1,3-dibenzyl-1,3-diazinan-2-one-κO)cobalt(II).

Project description:The unit cell of the title complex, [CoBr2(C18H20N2O)2], contains 1.5 formula units per asymmetric unit with one mol-ecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the Co(II) cation. Both Co(II) atoms are coordinated in a distorted tetra-hedral manner by two Br(-) ligands and two O atoms of the pyrimidinone (OPyr) groups. The Br-Co-Br coordination angles are similar [115.46 (4) and 115.20 (5)°], while the O-Co-O angles differ slightly more [102.26 (18) and 98.1 (2)°]. Similarly, the Co-Br bond lengths are almost identical [2.3721 (9), 2.3757 (10) and 2.3809 (10) Å], with a larger difference between the Co-O bond lengths [1.929 (4), 1.926 (4) and 1.955 (4) Å]. The three independent OPyr groups present envelope conformations, with three C and two N atoms lying in well defined planes with maximum deviations from the least-squares planes of 0.047, 0.031 and 0.036 Å, and the external-most C atoms protruding by 0.654 (6), 0.643 (7) and 0.656 (6) Å out of the planes. The dihedral angles between the planar fractions of the OPyr planes are 50.5 (1)° for the nonsymmetric mol-ecule and 49.7 (1)° for the symmetric one. Non-covalent inter-actions are of the C-H⋯Br type and they are weak, hardly shorter than van der Waals radii, with an H⋯Br distance range of 3.00-3.04 Å. The inter-molecular inter-actions define chains parallel to [101].

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1-Methyl-1,3-diazinan-2-one.

Project description:In the crystal structure of the title compound, C(5)H(10)N(2)O, mol-ecules are connected via pairs of strong N-H⋯O hydrogen bonds into centrosymmetric dimers, which are stacked along the a axis. The molecule is not planar, the dihedral angle between the N/C/N and C/C/C planes being 42.1(1)°.

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Dibromido[bis-(η-cyclo-penta-dien-yl)dimethyl-silane]zirconium(IV).

Project description:The title mol-ecule, [ZrBr(2)(C(12)H(14)Si)], possesses a crystallographically imposed twofold rotational symmetry with the rotation axis passing through the Zr and Si atoms. The Zr(IV) centre is in a distorted tetra-hedral environment defined by two Cp rings of chelating organic ligands and two Br anions. Two five-membered rings form a dihedral angle of 59.7 (2)°. Unequal Zr-C bonds [2.471 (3)-2.556 (3) Å] in the mol-ecule indicate that the inter-action of the central metal with the [(C(5)H(4))(2)SiMe(2)](2-) ligand contains noticeable η(3)-allyl and η(2)-olefin contributions.

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2,5-Dimethyl-1,3-dinitro-benzene.

Project description:The title compound, C(8)H(8)N(2)O(4), was prepared via the nitration of p-xylene. The mol-ecules are stacked along the c axis in an antiparallel manner. The two nitro groups are rotated relative to the benzene ring with dihedral angles of 44.50 (7) and 31.67 (8)°. The tilt of the nitro groups allows the formation of C-H⋯O inter-actions between the ring C-H and nitro groups of adjacent mol-ecules creating puckered sheets perpendicular to the c axis. The H atoms of the methyl group in the 5-position are disordered (60° rotation) with an occupancy of 0.616 (19) for the major component. The crystal was found to be a non-merohedral twin with a twin law [-1 -0.002 0.005, 0.00031 -1 0.002, 0.118 -0.007 1] corresponding to a rotation of 180° about the reciprocal axis (001) and refined to give a minor component fraction of 0.320 (2).

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2,6-Bis(2-methyl-1,3-diazinan-2-yl)pyridine.

Project description:The title compound, C(15)H(25)N(5), is an aminalization product between 2,6-diacetyl-pyridine and 1,3-diamino-propane. It crystallizes with two independent mol-ecules in the asymmetric unit with different conformations. In the first mol-ecule, the methyl groups are cis oriented with respect to the pyridine ring [N-C-C-C torsion angles = 72.5?(1) and 80.3?(1)°], while they are trans oriented in the second mol-ecule [N-C-C-C torsion angles = 82.6?(1) and -90.8?(1)°]. Each of the two mol-ecules forms centrosymmetric dimers held together by N-H?N hydrogen bonds, thus forming R(2) (2)(16) rings. The two dimers are inter-linked by additional N-H?N bonds into R(4) (4)(14) rings, building chains along the a axis. These patterns influence the orientation (either equatorial or axial) of the N-H bonds.

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Poly[tris-(2,5-dimethyl-benzene-1,4--dicarboxyl-ato)bis-(pyridine)trizinc(II)].

Project description:The asymmetric unit of the title polymeric compound, [Zn(3)(C(10)H(8)O(4))(3)(C(5)H(5)N)(2)](n) or [Zn(3)(dmbdc)(3)(py)(2)](n) (dmbdc = 2,5-dimethyl-benzene-dicarboxyl-ate; py = pyridine) contains two Zn(II) ions, one of which is located on an inversion centre, one and a half 2,5-dimethyl-benzene-dicarboxyl-ate ligands and one pyridine ligand. Each ZnO(6) octa-hedron is sandwiched between two ZnO(4)N square-pyramids, forming a trinuclear zinc secondary building unit (SBU); each SBU is further linked by six 2,5-dimethyl-benzene-dicarboxyl-ate ligands with six adjacent trinuclear zinc SBU's, forming a two-dimensional layer structure with a (3,6) net. One of the three zinc ions is octa-hedrally coordinated and the other two are square-pyramidally coordinated. The coordination modes for 2,5-dimethyl-benzene-dicarboxyl-ates are bis-(bidentate) or bidentate-tridentate.

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Dichloridobis{N-[(dimethyl-amino)dimethyl-silyl]-2,6-dimethyl-anilido-κN,N'}zirconium(IV).

Project description:The monomeric title zirconium(IV) compound, [Zr(C(12)H(21)N(2)Si)(2)Cl(2)], was prepared by the metathetical reaction of [LiN(SiMe(2)NMe(2))(2,6-Me(2)C(6)H(3))](2) with zirconium tetra-chloride. The Zr(IV) atom is N,N'-chelated by the N-silylated anilido ligand. Along with two Cl atoms, the six-coordinated Zr(IV) atom demonstrates a highly distorted octa-hedral geometry. The two ligands around the Zr(IV) atom are arranged cis to each other and obey the C(2) symmetry operation. That means the asymmetric unit consists of only half of the mol-ecular compound and the complete mol-ecule is generated by a twofold axis. The two ends of the N-Si-N chelating unit exhibit different affinities for the metal center. The Zr-N(amino) bond is longer than the Zr-N(anilido) bond.

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1,4-Bis(dimethyl-silyl)-2,5-diphenyl-benzene.

Project description:The mol-ecule of the title compound, C(22)H(26)Si(2), is centrosymmetric. The dihedral angle between the central benzene ring and its phenyl substituents is 67.7?(2)°. The crystal packing is stabilized by van der Waals forces.

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