Limits...
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].

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.


The structures of the molecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (iv) −x + 2, −y + 1, −z + 2.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4555394&req=5

fig1: The structures of the molecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (iv) −x + 2, −y + 1, −z + 2.]

Mentions: The structure determination shows that the carboxyl group of QOH is deprotonated and the anion is present in its zwitterionic form (Fig. 1 ▸), which was also observed for Q (Dinh et al., 2012 ▸). The best plane through the quinoline ring (r.m.s. deviation = 0.009 Å) makes an angle of 15.29 (19)° with the carboxyl­ate plane. The sulfonate group at the 3-position occurs in two orientations with occupancy factors of 0.655 (5) and 0.345 (5). QOH, however, is not acting as a ligand for NiII, which occurs as a hexa­aqua complex. This [Ni(H2O)6]2+ is located about an inversion center and has an octa­hedral volume of 11.629 Å3 with Ni—O bond lengths between 2.034 (3) and 2.106 (2) Å.


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)

The structures of the molecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (iv) −x + 2, −y + 1, −z + 2.]
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: The structures of the molecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (iv) −x + 2, −y + 1, −z + 2.]
Mentions: The structure determination shows that the carboxyl group of QOH is deprotonated and the anion is present in its zwitterionic form (Fig. 1 ▸), which was also observed for Q (Dinh et al., 2012 ▸). The best plane through the quinoline ring (r.m.s. deviation = 0.009 Å) makes an angle of 15.29 (19)° with the carboxyl­ate plane. The sulfonate group at the 3-position occurs in two orientations with occupancy factors of 0.655 (5) and 0.345 (5). QOH, however, is not acting as a ligand for NiII, which occurs as a hexa­aqua complex. This [Ni(H2O)6]2+ is located about an inversion center and has an octa­hedral volume of 11.629 Å3 with Ni—O bond lengths between 2.034 (3) and 2.106 (2) Å.

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.