Poly[bis[μ2-1,3-bis(pyridin-4-yl)urea-κ2 N 4:N 4′]bis(μ2-5-methylisophthalato-κ2 O 1:O 3)dizinc(II)], a parallel interpenetrated slab-like coordination polymer with {3.648}{326.728} 4,4-connected binodal topology

A divalent zinc one-dimensional ribbon coordination polymer, [Zn2(tbuip)2(bpu)] n , was structurally characterized by single-crystal X-ray diffraction.


Structure description
The title compound was isolated during an exploratory synthetic effort aiming to produce a zinc coordination polymer containing both 5-methylisophthalate (mip) and 4,4 0 -dipyridylurea (dpu) ligands.Previously our group had isolated a zinc mip coordination polymer featuring 3-pyridylnicotinamide coligands; this phase manifested a mono-periodic ribbon structure (Kraft et al., 2015).
The asymmetric unit of the title compound contains two divalent Zn atoms on special positions in space group Pbcm, half of one methylisophthalate ligand, all of whose C and O atoms are situated on a horizontal crystallographic mirror plane (mip-A), half of a second methylisophthalate ligand bisected vertically by another crystallographic mirror plane cutting through atoms C12, C14, and C15 (mip-B), and a complete dpu ligand.The Zn1 atoms are located on a crystallographic mirror plane (Wyckoff position d), while the Zn2 atoms are located on a crystallographic twofold rotation axis (Wyckoff position c).The Zn1 atoms display a five-coordinate [N 2 O 3 ] environment intermediate between idealized trigonal-bipyramidal and square-pyramidal arrangements, as indicated by the trigonality factor of 0.471 (Addison & Rao, 1984).The Zn2 atoms show a pseudo-data reports tetrahedral [N 2 O 2 ] environment.A depiction of the different coordination environments and full ligand set is shown in Fig. 1; numerical details are collated in Table 1.

Special details
Experimental.Data were collected using a BRUKER CCD (charge coupled device) based diffractometer equipped with an Oxford low-temperature apparatus operating at 173 K.A suitable crystal was chosen and mounted on a nylon loop using Paratone oil.Data were measured using omega scans of 0.5° per frame for 30 s.The total number of images were based on results from the program COSMO where redundancy was expected to be 4 and completeness to 0.83Å to 100%.Cell parameters were retrieved using APEX II software and refined using SAINT on all observed reflections.Data reduction was performed using the SAINT software which corrects for Lp.Scaling and absorption corrections were applied using SADABS multi-scan technique, supplied by George Sheldrick.The structure was solved by the direct method using the SHELXT program and refined by least squares method on F2, SHELXL, incorporated in OLEX2.Geometry.All esds (except the esd in the dihedral angle between two l.s.planes) are estimated using the full covariance matrix.The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry.An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s.planes.Refinement.The structure was refined by Least Squares using version 2018/3 of SHELXL (Sheldrick, 2015b) incorporated in OLEX2 (Dolomanov et al., 2009).All non-hydrogen atoms were refined anisotropically.Hydrogen atom positions were calculated geometrically and refined using the riding model, except for the Hydrogen atom on the nitrogen atom which was found by difference Fourier methods and refined isotropically.

Figure 2 [
Figure 2 [Zn(mip)] n coordination polymer chain in the title compound, based on Zn1 atoms and chelating/monodentate mip-A ligands.

Figure 1
Figure 1 Distinct coordination environments in the title compound with full ligand sets.Displacement ellipsoids are drawn at the 50% probability level.Color code: Zn, gray; O, red; N, light blue; C, black.H atom positions are shown as sticks.Symmetry codes are as listed in Table1.

Figure 4 [
Figure 4 [Zn 2 (mip) 2 (bpu) 2 ] n coordination polymer slab motif in the title compound.[Zn(mip)] n chains based on Zn1 and mip-A ligands are in the interior of the slab and drawn in red.[Zn(mip)] n chains based on Zn2 and mip-B ligands are on the exterior of the slab and drawn in orange.

Figure 6
Figure 6Topological perspective of the parallel interpenetration of [Zn 2 (mip) 2 (bpu) 2 ] n coordination polymer slabs in the title compound.Each slab is depicted in a different color in order to show more clearly the entanglement between neighboring slabs.

Table 3
Experimental details.