Crystal Structure, Synthesis, and Properties of tri‐Calcium di‐Citrate tetra‐Hydrate [Ca3(C6H5O7)2(H2O)2]·2H2O

Abstract

AbstractFrom hydrothermal synthesis needle‐shaped crystals of [Ca3(C6H5O7)2(H2O)2]·2H2O were obtained. The crystal structure was determined by single‐crystal X‐ray experiments and confirmed by powder data (P$\bar{1}$ (no. 2) a = 5.9466(4), b = 10.2247(8), c = 16.6496(13) Å, α = 72.213(7)°, β = 79.718(7)°, γ = 89.791(6)°, V = 947.06(13) Å3, Z = 2, R1 = 0.0426, wR2 = 0.1037). The structure was obtained from pseudo merohedrically polysynthetic twinned crystals using a combined data collection approach and refinement processes. The observed three‐dimensional network is dominated by eightfold coordinated Ca2+ cations linked by citrate anions and hydrogen bonds between two non‐coordinating crystal water molecules and two coordinating water molecules.