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Crystal structure of hexa-aqua-nickel(II) bis{2-[(5,6-di-hy-droxy-3-sul-fon-ato-quino-lin-1-ium-7-yl)oxy]acetate} dihydrate.

Le Thi Hong H, Nguyen Thi Ngoc V, Tran Thi D, Nguyen Bich N, Van Meervelt L - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule.The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5).The six-membered rings of quinoline show π-π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].

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Affiliation: Chemistry Department, Hanoi National University of Education, 136 - Xuan Thuy - Cau Giay, Hanoi, Vietnam.

ABSTRACT
The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5). The hexa-aqua-nickel(II) cation inter-acts through hydrogen bonding with eight QOH mol-ecules and two water mol-ecules. The six-membered rings of quinoline show π-π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].

No MeSH data available.


Partial packing diagram of the title compound, showing π–π inter­actions between quinoline rings (grey dotted lines; Cg1 and Cg2 are the centroids of rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively). [Symmetry code: (ix) −x + 1, −y + 2, −z + 1.]
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fig3: Partial packing diagram of the title compound, showing π–π inter­actions between quinoline rings (grey dotted lines; Cg1 and Cg2 are the centroids of rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively). [Symmetry code: (ix) −x + 1, −y + 2, −z + 1.]

Mentions: Furthermore, π–π stacking between the quinoline rings results in the formation of inversion dimers [Cg1⋯Cg1ix = 3.679 (2) Å, Cg1⋯Cg2ix = 3.714 (2) Å; Cg1 and Cg2 are the centroids of the rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively; symmetry code: (ix) −x + 1, −y + 2, −z + 1; Fig. 3 ▸].


Crystal structure of hexa-aqua-nickel(II) bis{2-[(5,6-di-hy-droxy-3-sul-fon-ato-quino-lin-1-ium-7-yl)oxy]acetate} dihydrate.

Le Thi Hong H, Nguyen Thi Ngoc V, Tran Thi D, Nguyen Bich N, Van Meervelt L - Acta Crystallogr E Crystallogr Commun (2015)

Partial packing diagram of the title compound, showing π–π inter­actions between quinoline rings (grey dotted lines; Cg1 and Cg2 are the centroids of rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively). [Symmetry code: (ix) −x + 1, −y + 2, −z + 1.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555394&req=5

fig3: Partial packing diagram of the title compound, showing π–π inter­actions between quinoline rings (grey dotted lines; Cg1 and Cg2 are the centroids of rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively). [Symmetry code: (ix) −x + 1, −y + 2, −z + 1.]
Mentions: Furthermore, π–π stacking between the quinoline rings results in the formation of inversion dimers [Cg1⋯Cg1ix = 3.679 (2) Å, Cg1⋯Cg2ix = 3.714 (2) Å; Cg1 and Cg2 are the centroids of the rings C12/C13/N14/C15–C17 and C15/C16/C18–C21, respectively; symmetry code: (ix) −x + 1, −y + 2, −z + 1; Fig. 3 ▸].

Bottom Line: The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule.The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5).The six-membered rings of quinoline show π-π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, Hanoi National University of Education, 136 - Xuan Thuy - Cau Giay, Hanoi, Vietnam.

ABSTRACT
The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexa-aqua-nickel(II) complex cation with the Ni(II) ion on an inversion center, one deprotonated 5,6-dihy-droxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water mol-ecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5). The hexa-aqua-nickel(II) cation inter-acts through hydrogen bonding with eight QOH mol-ecules and two water mol-ecules. The six-membered rings of quinoline show π-π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].

No MeSH data available.