Synthesis, Solution, and Structural Characterization of Tetrahydrofuranyl-2,2-Bisphosphonic Acid Disodium Salt

Table 1

Crystallographic and experimental data for compound Na₂H₂L.a,b

Empirical formula	C4H6Na2O7P2
Formula mass	274.01
Crystal system	Triclinic
Space group	P-1
a/Å	6.327 (5)
b/Å	6.967 (5)
c/Å	11.805 (5)
𝛼/∘	93.067 (5)
β/∘	96.222 (5)
𝛾/∘	113.594 (5)
V/Å3	471.4 (5)
Z	2
𝐷c/g cm^−3	1.930
Absorption coefficient/cm^−1	0.564
F (000)	276
𝜃 range for data collection/∘	3.7788–62.3061
	−7≤ℎ≤7
Ranges for h, k, l	−8≤ℎ≤7
	−11≤ℎ≤13
Reflections collected/unique	2384/1451
𝑅int	0.0218
Data/restraints/parameters	3667/0/171
GOF on 𝐹^2	1.158
a, b in weighting scheme	0.1390/0.0668
Final R/𝑅w indices (𝐼>2𝜎(𝐼))	0.0572/0.2162
Final R/𝑅w indices (all data)	0.0827/0.2288

aAll structures determined at 𝑇=100 K using Mo 𝐾𝛼 radiation (𝜆=0.71073 Å).
^b𝑅=Σ‖𝐹_o|−|𝐹_c‖/Σ|𝐹_𝑜|, 𝑤𝑅=[Σ𝑤(|𝐹_𝑜|²−|𝐹_𝑐|²)/Σ𝑤|𝐹_𝑜|²]^1/2, GOF=[Σ[𝑤(𝐹²_𝑜−𝐹²_𝑐)²]/(𝑛−𝑝)]^1/2, 𝑤=1/[𝜎²(𝐹²_𝑜)+(𝑎𝑃)²+𝑏𝑃], where 𝑃=(𝐹²_𝑜+2𝐹²_𝑐)/3.