Klisuric, Olivera

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CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES

Filipović, Nenad; Malešević, Aleksandar; Todorović, Tamara; Klisuric, Olivera

(Serbian Crystallographic Society, 2016) 

TY  - CONF
AU  - Filipović, Nenad
AU  - Malešević, Aleksandar
AU  - Todorović, Tamara
AU  - Klisuric, Olivera
PY  - 2016
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2294
AB  - Novel Cu(II) and Pd(II) complexes with 2-(2’-pyridyl)-indole ligand HL, modified with
3,4,5-trimethoxybenzoyl group, were synthesized with the aim of getting biologically active
transition metal complexes. The complexes were synthesized by the reaction of HL
with CuCl2·2H2O and [PdCl2(CH3CN)2]. Single crystals of HL and complexes
[Cu2L2Cl2(DMSO)2] and [PdL(HL)Cl] were obtained and their structures were determined
by X-ray diffraction analysis. Cu(II) complex is a centrosymmetric dimer with squarepyramidal
geometry around both metal centers, while Pd(II) complex has square-planar
geometry. Molecular structures of HL and complexes are given in Fig. 1. Crystal packings
of HL and its Pd(II) and Cu(II) complexes are based on hydrogen bonds and π–π stacking
interactions.
The main crystallographic data: HL, C23H20N2O4, Mr = 388.41, orthorhombic system,
space group Pbca, a = 12.861(5), b = 16.810(5), c = 18.764(5) Å,
V = 4057(2) Å3, Z = 8, ρ = 1.272 g cm–3, refinement on F2 (270 parameters) yielded
R1 = 0.0681, wR2 = 0.1092, S = 1.040 for all data, and R1 = 0.0458 for 2629 observed
reflections with I ≥ 2σ(I). [Cu2L2Cl2(DMSO)2], C25H25ClCuN2O5S, Mr = 564.52, triclinic
system, space group P –1, a = 7.7503(4), b = 12.0523(7), c = 13.6355(8) Å,
α = 83.347(5), β = 81.711(5), γ = 89.180(4)°, V = 1251.88(12) Å3, Z = 2, ρ = 1.498 g cm–
3, refinement on F2 (338 parameters) yielded R1 = 0.0485, wR2 = 0.0934, S = 1.053 for all
data, and R1 = 0.0402 for 3839 for observed reflections with I ≥ 2σ(I). [PdL(HL)Cl],
C46H39ClN4O8Pd, Mr = 917.66, monoclinic system, space group P21/n, a = 11.8254(2), b
= 14.7137(2), c = 23.3483(4) Å, β = 104.498(2)°, V = 3933.13(11) Å3, Z = 4, ρ = 1.550
g cm–3, refinement on F2 (567 parameters) yielded R1 = 0.0396, wR2 = 0.0818, S = 1.051
for all data, and R1 = 0.0307 for 5884 observed reflections with I ≥ 2σ(I).
AB  - Novi kompleksi Cu(II) i Pd(II) sa 2-(2’-piridil)-indolskim ligandom HL, modifikovanim
dodatkom 3,4,5-trimetoksibenzoil grupe, sintetisani su sa ciljem dobijanja biološki
aktivnih kompleksa prelaznih metala. Kompleksi su sintetisani reakcijom HL sa
CuCl2·2H2O, odnosno [PdCl2(CH3CN)2]. HL i kompleksi
[Cu2L2Cl2(DMSO)2] i [PdL(HL)Cl] su dobijeni u vidu monokristala i njihova struktura je
rešena rendgenskom strukturnom analizom. Kompleks Cu(II) je centrosimetrični dimer sa
kvadratno-piramidalnim okruženjem oko oba metalna centra, dok je kompleks Pd(II) kvadratno-
planarne geometrije. Molekulske strukture liganda HL i kompleksa prikazane su
na Slici 1. Kristalno pakovanje HL i njegovih kompleksa je zasnovano na vodoničnim
vezama i π–π steking interakcijama.
Osnovni kristalografski podaci: HL, C23H20N2O4, Mr = 388,41, ortorombični sistem,
prostorna grupa Pbca, a = 12,861(5), b = 16,810(5), c = 18,764(5) Å,
V = 4057(2) Å3, Z = 8, ρ = 1,272 g cm–3, utačnjavanje sa F2 (270 parametra) dalo je
R1 = 0,0681, wR2 = 0,1092, S = 1,040 za sve podatke i R1 = 0,0458 za 2629 refleksija sa
I ≥ 2σ(I). [Cu2L2Cl2(DMSO)2], C25H25ClCuN2O5S, Mr = 564,52, triklinični sistem, prostorna
grupa P –1, a = 7,7503(4), b = 12,0523(7), c = 13,6355(8) Å, α = 83,347(5),
β = 81,711(5), γ = 89,180(4)°, V = 1251,88(12) Å3, Z = 2, ρ = 1,498 g cm–3, utačnjavanje
sa F2 (338 parametra) dalo je R1 = 0,0485, wR2 = 0,0934, S = 1,053 za sve podatke i R1 =
0,0402 za 3839 refleksija sa I ≥ 2σ(I). [PdL(HL)Cl], C46H39ClN4O8Pd,
Mr = 917,66, monoklinični sistem, prostorna grupa P21/n, a = 11,8254(2),
b = 14,7137(2), c = 23,3483(4) Å, β = 104,498(2)°, V = 3933,13(11) Å3, Z = 4,
ρ = 1,550 g cm–3, utačnjavanje sa F2 (567 parametra) dalo je R1 = 0,0396, wR2 = 0,0818,
S = 1,051 za sve podatke i R1 = 0,0307 za 5884 refleksija sa I ≥ 2σ(I).
PB  - Serbian Crystallographic Society
C3  - 23rd CONFERENCE OF THE SERBIAN CRYSTALLOGRAPHIC SOCIETY, Andrevlje, Serbia
T1  - CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES
T1  - KRISTALNE STRUKTURE (2-(PIRIDIN-2-IL)-1H-INDOL- 3-IL)(3,4,5-TRIMETOKSIFENIL)-METANONA (HL) I NJEGOVIH KOMPLEKSA SA Cu(II) I Pd(II)
EP  - 49
SP  - 48
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2294
ER  - 
@conference{
author = "Filipović, Nenad and Malešević, Aleksandar and Todorović, Tamara and Klisuric, Olivera",
year = "2016",
abstract = "Novel Cu(II) and Pd(II) complexes with 2-(2’-pyridyl)-indole ligand HL, modified with
3,4,5-trimethoxybenzoyl group, were synthesized with the aim of getting biologically active
transition metal complexes. The complexes were synthesized by the reaction of HL
with CuCl2·2H2O and [PdCl2(CH3CN)2]. Single crystals of HL and complexes
[Cu2L2Cl2(DMSO)2] and [PdL(HL)Cl] were obtained and their structures were determined
by X-ray diffraction analysis. Cu(II) complex is a centrosymmetric dimer with squarepyramidal
geometry around both metal centers, while Pd(II) complex has square-planar
geometry. Molecular structures of HL and complexes are given in Fig. 1. Crystal packings
of HL and its Pd(II) and Cu(II) complexes are based on hydrogen bonds and π–π stacking
interactions.
The main crystallographic data: HL, C23H20N2O4, Mr = 388.41, orthorhombic system,
space group Pbca, a = 12.861(5), b = 16.810(5), c = 18.764(5) Å,
V = 4057(2) Å3, Z = 8, ρ = 1.272 g cm–3, refinement on F2 (270 parameters) yielded
R1 = 0.0681, wR2 = 0.1092, S = 1.040 for all data, and R1 = 0.0458 for 2629 observed
reflections with I ≥ 2σ(I). [Cu2L2Cl2(DMSO)2], C25H25ClCuN2O5S, Mr = 564.52, triclinic
system, space group P –1, a = 7.7503(4), b = 12.0523(7), c = 13.6355(8) Å,
α = 83.347(5), β = 81.711(5), γ = 89.180(4)°, V = 1251.88(12) Å3, Z = 2, ρ = 1.498 g cm–
3, refinement on F2 (338 parameters) yielded R1 = 0.0485, wR2 = 0.0934, S = 1.053 for all
data, and R1 = 0.0402 for 3839 for observed reflections with I ≥ 2σ(I). [PdL(HL)Cl],
C46H39ClN4O8Pd, Mr = 917.66, monoclinic system, space group P21/n, a = 11.8254(2), b
= 14.7137(2), c = 23.3483(4) Å, β = 104.498(2)°, V = 3933.13(11) Å3, Z = 4, ρ = 1.550
g cm–3, refinement on F2 (567 parameters) yielded R1 = 0.0396, wR2 = 0.0818, S = 1.051
for all data, and R1 = 0.0307 for 5884 observed reflections with I ≥ 2σ(I)., Novi kompleksi Cu(II) i Pd(II) sa 2-(2’-piridil)-indolskim ligandom HL, modifikovanim
dodatkom 3,4,5-trimetoksibenzoil grupe, sintetisani su sa ciljem dobijanja biološki
aktivnih kompleksa prelaznih metala. Kompleksi su sintetisani reakcijom HL sa
CuCl2·2H2O, odnosno [PdCl2(CH3CN)2]. HL i kompleksi
[Cu2L2Cl2(DMSO)2] i [PdL(HL)Cl] su dobijeni u vidu monokristala i njihova struktura je
rešena rendgenskom strukturnom analizom. Kompleks Cu(II) je centrosimetrični dimer sa
kvadratno-piramidalnim okruženjem oko oba metalna centra, dok je kompleks Pd(II) kvadratno-
planarne geometrije. Molekulske strukture liganda HL i kompleksa prikazane su
na Slici 1. Kristalno pakovanje HL i njegovih kompleksa je zasnovano na vodoničnim
vezama i π–π steking interakcijama.
Osnovni kristalografski podaci: HL, C23H20N2O4, Mr = 388,41, ortorombični sistem,
prostorna grupa Pbca, a = 12,861(5), b = 16,810(5), c = 18,764(5) Å,
V = 4057(2) Å3, Z = 8, ρ = 1,272 g cm–3, utačnjavanje sa F2 (270 parametra) dalo je
R1 = 0,0681, wR2 = 0,1092, S = 1,040 za sve podatke i R1 = 0,0458 za 2629 refleksija sa
I ≥ 2σ(I). [Cu2L2Cl2(DMSO)2], C25H25ClCuN2O5S, Mr = 564,52, triklinični sistem, prostorna
grupa P –1, a = 7,7503(4), b = 12,0523(7), c = 13,6355(8) Å, α = 83,347(5),
β = 81,711(5), γ = 89,180(4)°, V = 1251,88(12) Å3, Z = 2, ρ = 1,498 g cm–3, utačnjavanje
sa F2 (338 parametra) dalo je R1 = 0,0485, wR2 = 0,0934, S = 1,053 za sve podatke i R1 =
0,0402 za 3839 refleksija sa I ≥ 2σ(I). [PdL(HL)Cl], C46H39ClN4O8Pd,
Mr = 917,66, monoklinični sistem, prostorna grupa P21/n, a = 11,8254(2),
b = 14,7137(2), c = 23,3483(4) Å, β = 104,498(2)°, V = 3933,13(11) Å3, Z = 4,
ρ = 1,550 g cm–3, utačnjavanje sa F2 (567 parametra) dalo je R1 = 0,0396, wR2 = 0,0818,
S = 1,051 za sve podatke i R1 = 0,0307 za 5884 refleksija sa I ≥ 2σ(I).",
publisher = "Serbian Crystallographic Society",
journal = "23rd CONFERENCE OF THE SERBIAN CRYSTALLOGRAPHIC SOCIETY, Andrevlje, Serbia",
title = "CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES, KRISTALNE STRUKTURE (2-(PIRIDIN-2-IL)-1H-INDOL- 3-IL)(3,4,5-TRIMETOKSIFENIL)-METANONA (HL) I NJEGOVIH KOMPLEKSA SA Cu(II) I Pd(II)",
pages = "49-48",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2294"
}
Filipović, N., Malešević, A., Todorović, T.,& Klisuric, O.. (2016). CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES. in 23rd CONFERENCE OF THE SERBIAN CRYSTALLOGRAPHIC SOCIETY, Andrevlje, Serbia
Serbian Crystallographic Society., 48-49.
https://hdl.handle.net/21.15107/rcub_rimsi_2294
Filipović N, Malešević A, Todorović T, Klisuric O. CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES. in 23rd CONFERENCE OF THE SERBIAN CRYSTALLOGRAPHIC SOCIETY, Andrevlje, Serbia. 2016;:48-49.
https://hdl.handle.net/21.15107/rcub_rimsi_2294 .
Filipović, Nenad, Malešević, Aleksandar, Todorović, Tamara, Klisuric, Olivera, "CRYSTAL STRUCTURES OF (2-(PYRIDINE-2-YL)-1H-INDOL- 3-YL)(3,4,5-TRIMETHOXYPHENYL)-METHANONE (HL) AND ITS Cu(II) AND Pd(II) COMPLEXES" in 23rd CONFERENCE OF THE SERBIAN CRYSTALLOGRAPHIC SOCIETY, Andrevlje, Serbia (2016):48-49,
https://hdl.handle.net/21.15107/rcub_rimsi_2294 .