Structural Characterization and Infrared and Electrical Properties of the New Inorganic-Organic Hybrid Compound [N(C₃H₇)₄]₂ [Hg₂Cl₆]

Table 1

Summary of crystal data, X-ray diffraction intensity measurements, and refinement parameters for [N(C₃H₇)₄]₂Hg₂Cl₆.

Formula: [(C3H7)4N]2Hg2Cl6	Fw = 986.6 g⋅mol^−1
Color/shape	Colorless/prismatic
Crystal dimensions	0.22 × 0.18 × 0.11 mm
Crystal system	Monoclinic
Space group	C 2/𝑐 (N° 15)
𝑎=18.489 (1) Å, 𝑏=13.0419 (6) Å,	𝑉 = 7409.0(7) Å^3
𝑐=29.162 (2)  Å, β =91.686(2)	𝑍 = 8, 𝜇 = 8.726 mm^−1
Temperature (K)	173 (2)
Radiation, λ (Å), monochromator	Mo𝐾𝛼, 0.71069, graphite
Scan angle (°)	θ-θ
θ Range (°)	1.4–30
Range of ℎ, 𝑘, 𝑙	−26→27, −16→18, −40→40
Reflections collected/unique	42266/10658 (𝑅int = 0.047)
Observed reflections [Fo > 2σ(Fo)]	8486
Absorption correction	Multiscan (SADABS)
𝑇min, 𝑇max	0.542, 0.823
Structure resolution	Paterson methods: SHELXS-86
Structure refinement with	SHELXL-97
Refinement	𝐹^2 full matrix
Refined parameters	348
Goodness of fit	1.177
Final 𝑅 and Rw	0.038, 0.087
Final 𝑅 and Rw (for all data)	0.057, 0.097
Largest feature diff. map	1.565, −1.354 e^−/Å^3
𝑤 = 1/[ σ ^2(Fo)^2 + (0.035 𝑃)^2 + 0𝑃]	𝑃 = [Fo^2 + 2Fc^2]/3