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Crystal structure of chlorido-{1-(2,3-dimethyl-5-oxido-1-phenyl-1H-pyrazol-2-ium-4-yl-κO)-2-[3-methyl-5-oxo-1-phenyl-4,5-di-hydro-1H-pyrazol-4-yl-idene-κO]hydrazin-1-ido-κN (1)}copper(II) from laboratory X-ray powder data.

Kovalchukova O, Nguen V, Strashnova S, Kuznetsov D, Berikashvili T - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In the title compound, [Cu(C21H19N6O2)Cl], the Cu(II) atom is in a slightly distorted square-planar coordination involving two O atoms from the pyrazolone rings [Cu-O = 2.088 (10) and 1.975 (10) Å], an N atom of the azo group [Cu-N = 2.048 (13) Å] and a chloride anion [Cu-Cl = 2.183 (5) Å].The organic anions act as tridentate chelating ligands.The mol-ecules stack in columns along the c axis.

View Article: PubMed Central - HTML - PubMed

Affiliation: Peoples' Friendship University of Russia, 6 Miklukho-Mallaya, 117198 Moscow, Russia.

ABSTRACT
In the title compound, [Cu(C21H19N6O2)Cl], the Cu(II) atom is in a slightly distorted square-planar coordination involving two O atoms from the pyrazolone rings [Cu-O = 2.088 (10) and 1.975 (10) Å], an N atom of the azo group [Cu-N = 2.048 (13) Å] and a chloride anion [Cu-Cl = 2.183 (5) Å]. The organic anions act as tridentate chelating ligands. The mol-ecules stack in columns along the c axis.

No MeSH data available.


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Final Rietveld plot. The experimental diffraction profile is indicated by black dots. The calculated diffraction profile is shown as the top red line, the difference profile is shown as the bottom blue line and the vertical green bars correspond to the positions of the Bragg reflections.
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fig3: Final Rietveld plot. The experimental diffraction profile is indicated by black dots. The calculated diffraction profile is shown as the top red line, the difference profile is shown as the bottom blue line and the vertical green bars correspond to the positions of the Bragg reflections.

Mentions: The crystal structure was solved with the use of a simulated annealing technique (Zhukov et al., 2001 ▸). The initial mol­ecular model of the title complex was obtained using density functional theory (DFT) calculations in vacuo using the quantum-chemical code Priroda (Laikov, 1997 ▸, 2004 ▸, 2005 ▸; Laikov & Ustynyuk, 2005 ▸) employing the generalized-gradient approximation (GGA) and PBE exchange correlation function (Perdew et al., 1996 ▸). In simulated annealing runs (without H atoms), the total number of varied degrees of freedom (DOF) was eight: three translational, three orientational and two torsional ones for the rotation of the two phenyl rings. The solution was fitted with the program MRIA (Zlokazov & Chernyshev, 1992 ▸) in a bond-restrained Rietveld refinement using a split-type pseudo-Voigt peak-profile function (Toraya, 1986 ▸) and symmetrized harmonics expansion up to the 4th order (Ahtee et al., 1989 ▸; Järvinen, 1993 ▸) for the texture formalism. Restraints were applied to the intra­molecular bond lengths and contacts (< 2.8 Å) where the strength of the restraints was a function of inter­atomic separation and, for intra­molecular bond lengths, corresponded to an r.m.s. deviation of 0.02 Å. Additional restraints were applied to the planarity of aromatic rings with the attached atoms, with a maximum allowed deviation from the mean plane of 0.03 Å. All non-H atoms were refined isotropically. H atoms were positioned geometrically (C—H = 0.93–0.96 Å) and not refined. The experimental and calculated diffraction profile after the final bond-restrained Rietveld refinements is shown in Fig. 3 ▸. Crystal data, data collection and structure refinement details are summarized in Table 1 ▸.


Crystal structure of chlorido-{1-(2,3-dimethyl-5-oxido-1-phenyl-1H-pyrazol-2-ium-4-yl-κO)-2-[3-methyl-5-oxo-1-phenyl-4,5-di-hydro-1H-pyrazol-4-yl-idene-κO]hydrazin-1-ido-κN (1)}copper(II) from laboratory X-ray powder data.

Kovalchukova O, Nguen V, Strashnova S, Kuznetsov D, Berikashvili T - Acta Crystallogr E Crystallogr Commun (2015)

Final Rietveld plot. The experimental diffraction profile is indicated by black dots. The calculated diffraction profile is shown as the top red line, the difference profile is shown as the bottom blue line and the vertical green bars correspond to the positions of the Bragg reflections.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384589&req=5

fig3: Final Rietveld plot. The experimental diffraction profile is indicated by black dots. The calculated diffraction profile is shown as the top red line, the difference profile is shown as the bottom blue line and the vertical green bars correspond to the positions of the Bragg reflections.
Mentions: The crystal structure was solved with the use of a simulated annealing technique (Zhukov et al., 2001 ▸). The initial mol­ecular model of the title complex was obtained using density functional theory (DFT) calculations in vacuo using the quantum-chemical code Priroda (Laikov, 1997 ▸, 2004 ▸, 2005 ▸; Laikov & Ustynyuk, 2005 ▸) employing the generalized-gradient approximation (GGA) and PBE exchange correlation function (Perdew et al., 1996 ▸). In simulated annealing runs (without H atoms), the total number of varied degrees of freedom (DOF) was eight: three translational, three orientational and two torsional ones for the rotation of the two phenyl rings. The solution was fitted with the program MRIA (Zlokazov & Chernyshev, 1992 ▸) in a bond-restrained Rietveld refinement using a split-type pseudo-Voigt peak-profile function (Toraya, 1986 ▸) and symmetrized harmonics expansion up to the 4th order (Ahtee et al., 1989 ▸; Järvinen, 1993 ▸) for the texture formalism. Restraints were applied to the intra­molecular bond lengths and contacts (< 2.8 Å) where the strength of the restraints was a function of inter­atomic separation and, for intra­molecular bond lengths, corresponded to an r.m.s. deviation of 0.02 Å. Additional restraints were applied to the planarity of aromatic rings with the attached atoms, with a maximum allowed deviation from the mean plane of 0.03 Å. All non-H atoms were refined isotropically. H atoms were positioned geometrically (C—H = 0.93–0.96 Å) and not refined. The experimental and calculated diffraction profile after the final bond-restrained Rietveld refinements is shown in Fig. 3 ▸. Crystal data, data collection and structure refinement details are summarized in Table 1 ▸.

Bottom Line: In the title compound, [Cu(C21H19N6O2)Cl], the Cu(II) atom is in a slightly distorted square-planar coordination involving two O atoms from the pyrazolone rings [Cu-O = 2.088 (10) and 1.975 (10) Å], an N atom of the azo group [Cu-N = 2.048 (13) Å] and a chloride anion [Cu-Cl = 2.183 (5) Å].The organic anions act as tridentate chelating ligands.The mol-ecules stack in columns along the c axis.

View Article: PubMed Central - HTML - PubMed

Affiliation: Peoples' Friendship University of Russia, 6 Miklukho-Mallaya, 117198 Moscow, Russia.

ABSTRACT
In the title compound, [Cu(C21H19N6O2)Cl], the Cu(II) atom is in a slightly distorted square-planar coordination involving two O atoms from the pyrazolone rings [Cu-O = 2.088 (10) and 1.975 (10) Å], an N atom of the azo group [Cu-N = 2.048 (13) Å] and a chloride anion [Cu-Cl = 2.183 (5) Å]. The organic anions act as tridentate chelating ligands. The mol-ecules stack in columns along the c axis.

No MeSH data available.


Related in: MedlinePlus