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Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

Shamsudin N, Tan AL, Wimmer FL, Young DJ, Tiekink ER - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules.The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside.This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

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Affiliation: Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link BE 1410, Negara Brunei Darussalam.

ABSTRACT
The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

No MeSH data available.


Related in: MedlinePlus

The mol­ecular structures of the two independent complex mol­ecules in (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level.
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fig1: The mol­ecular structures of the two independent complex mol­ecules in (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level.

Mentions: The asymmetric unit of (I) comprises two independent complex mol­ecules and three solvent benzyl­amine mol­ecules. Fig. 1 ▸ shows the two complex mol­ecules in which each Zn atom is coordinated by four N atoms derived from the phthalocyaninato (PC) dianion, as well as the amino-N atom from the benzyl­amine mol­ecule. The coordination of the PC dianion leads to the formation of four linked ZnNCNCN chelate rings, each of which may be described as having an envelope conformation with the Zn atom being the flap atom. An inspection of the Zn—N(PC) bond lengths collated in Table 1 ▸ shows that these span a narrow range, i.e. 2.025 (3) Å [Zn1—N6] to 2.045 (3) [Zn1—N4] Å, suggesting extensive delocalization of π-electron density over the PC chromophore. Further, the Zn—N(PC) bond lengths are systematically shorter than the Zn—N(amino) bonds. The N5 donor set defines an approximately square-pyramidal geometry with the benzyl­amino-N atoms occupying the axial position. In this description, Zn1 lies 0.4670 (16) Å above the least-squares plane defined by the four PC-N atoms (r.m.s. deviation = 0.0104 Å) in the direction of the benzyl­amino-N atom [2.570 (4) Å above the plane]; the comparable values for the Zn2-containing mol­ecule are 0.4365 (16), 0.0076 and 2.549 (4) Å, respectively. That the N5 donor set defines a square pyramid is qu­anti­fied by the value of τ = 0.02 for each of the Zn1- and Zn2-containing mol­ecules, which compares to the τ values of 0.0 and 1.0 for ideal square-pyramidal and trigonal–bipyramidal geometries, respectively (Addison et al., 1984 ▸). Further, consistent with this description is the observation that the benzyl­amino-N atoms are almost plumb to their respective N4 basal planes, as seen in the values of the amino-N—Zn—N(PC) angles collated in Table 1 ▸.


Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

Shamsudin N, Tan AL, Wimmer FL, Young DJ, Tiekink ER - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structures of the two independent complex mol­ecules in (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555378&req=5

fig1: The mol­ecular structures of the two independent complex mol­ecules in (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level.
Mentions: The asymmetric unit of (I) comprises two independent complex mol­ecules and three solvent benzyl­amine mol­ecules. Fig. 1 ▸ shows the two complex mol­ecules in which each Zn atom is coordinated by four N atoms derived from the phthalocyaninato (PC) dianion, as well as the amino-N atom from the benzyl­amine mol­ecule. The coordination of the PC dianion leads to the formation of four linked ZnNCNCN chelate rings, each of which may be described as having an envelope conformation with the Zn atom being the flap atom. An inspection of the Zn—N(PC) bond lengths collated in Table 1 ▸ shows that these span a narrow range, i.e. 2.025 (3) Å [Zn1—N6] to 2.045 (3) [Zn1—N4] Å, suggesting extensive delocalization of π-electron density over the PC chromophore. Further, the Zn—N(PC) bond lengths are systematically shorter than the Zn—N(amino) bonds. The N5 donor set defines an approximately square-pyramidal geometry with the benzyl­amino-N atoms occupying the axial position. In this description, Zn1 lies 0.4670 (16) Å above the least-squares plane defined by the four PC-N atoms (r.m.s. deviation = 0.0104 Å) in the direction of the benzyl­amino-N atom [2.570 (4) Å above the plane]; the comparable values for the Zn2-containing mol­ecule are 0.4365 (16), 0.0076 and 2.549 (4) Å, respectively. That the N5 donor set defines a square pyramid is qu­anti­fied by the value of τ = 0.02 for each of the Zn1- and Zn2-containing mol­ecules, which compares to the τ values of 0.0 and 1.0 for ideal square-pyramidal and trigonal–bipyramidal geometries, respectively (Addison et al., 1984 ▸). Further, consistent with this description is the observation that the benzyl­amino-N atoms are almost plumb to their respective N4 basal planes, as seen in the values of the amino-N—Zn—N(PC) angles collated in Table 1 ▸.

Bottom Line: Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules.The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside.This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

View Article: PubMed Central - HTML - PubMed

Affiliation: Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link BE 1410, Negara Brunei Darussalam.

ABSTRACT
The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

No MeSH data available.


Related in: MedlinePlus