Molecular Structure of 1,2-Dibenzoyl-1′,2′,3′,4′,5′-pentamethylruthenocene Dioxime Hydrochloride

Table 1

Crystallographic data.

Empirical formula	C29H31ClN2O2Ru
Formula weight	576.08
Temperature	233(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P21/c (no. 14)
Unit cell dimensions	𝑎 = 16.6035(2) Å	𝛼 = 90°
	𝑏 = 16.6935(4) Å	𝛽 = 105.432(2)°
	𝑐 = 20.0607(4) Å	𝛾=90^∘
Volume	5359.77(18) Å^3
𝑍	8
Density (calculated)	1.428 g/cm^3
Absorption coefficient	0.713 mm^−1
𝐹(000)	2368
Crystal size	0.34 × 0.15 × 0.09 mm^3
Theta range for data collection	1.27 to 24.94°
Index ranges	−19≤ℎ≤19, −19≤𝑘≤19, −23≤𝑙≤18
Reflections collected	30131
Independent reflections	9334 [𝑅(int) = 0.0359]
Reflections [𝐼 > 2sigma(𝐼)]	7629
Completeness to theta = 24.94°	99.6%
Absorption correction	None
Refinement method	Full-matrix least-squares on 𝐹^2
Data/restraints/parameters	9334/6/665
Goodness-of-fit on 𝐹^2	1.037
Final 𝑅 indices [𝐼 > 2sigma(𝐼)]	𝑅1=0.0379, 𝑤𝑅2=0.0880
𝑅 indices (all data)	𝑅1=0.0518, 𝑤𝑅2=0.0935
Largest diff. peak and hole	0.428 and −0.784 e⋅Å^−3