Advances in Chemistry / 2016 / Article / Tab 1

Research Article

Synthesis, Crystal Structure, and Antimicrobial Properties of [Diaquabis(hexamethylenetetramine)diisothiocyanato-κN]nickel(II)  Complex

Table 1

Crystal data and structure refinement for the complex.

Empirical formulaC14H32N10NiO4S2
Formula weight 527.33
Temperature 100 K
Wavelength (Å)
Crystal system Monoclinic
Space group C2/c
Unit cell dimensions
(Å)18.085(4)
(Å)7.4019(16)
(Å)17.422(4)
α (°)90
β (°) 91.527(2)
γ (°)90
Unit cell volume 2331.4(9)
4
1112.0
Density (calculated)1.502 Mg/m3
Absorption coefficient1.054 mm−1
Crystal size  mm3
Theta range for data collection2.25 to 28.15
Indexes (, , )(24, 9, 23)
Reflections collected6943
Independent and observed reflections2681[(int) = 0.0240], 2563
Completeness to theta = 26°99.8%
Refinement methodFull-matrix least squares on
Data/restraints/parameters2681/0/158
Goodness-of-fit on 1.051
Final indices [],
Final indices (all data) ,
Largest diff. peak and hole0.875 and  e·Å−3

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