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There are 6.5 lattice water molecules per formula unit, some of which are disordered.
The salt content of the crystals was found by elementary thermogravimetry, after drying at ∼ 673 K for 24 h, to be 49.7 wt % MgSeO4 (mean of six independent determinations), which corresponds to 9.4 water molecules per formula unit.
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Its water adsorption isotherm at room temperature and pressure shows that the water content in it was 31 cm3 g−1 at the maximum allowable humidity, corresponding to 3.7 water molecules per unit formula.
Additionally, a possible rationale could build on the study of Gale and coworkers who found that amorphous CaCO3 incorporates an increasing number of water molecules per CaCO3 formula unit with increasing aggregate size.[ 22] This implies an increasing degree of immobilized water molecules, giving rise to entropic disfavoring.
According to the refined structural models at 100 K, ten molecules of water and one molecule of EtOH occupy the open channel structure in 1 whilst the presence of aliphatic amines in the pores of 2 lead to a reduced solvent content with 5.5 disordered molecules of water per formula unit.
Interestingly, 2 and 3 could readily adsorb 4.32 and 4.97 Rhodamin 6G molecules (ca. 1.4 nm×1.6 nm in size) and 1.12 and 1.25 Brilliant Blue R-250 molecules (1.8 nm×2.2 nm in size) per formula unit, respectively.
An amount of 0.1 0.3 atom % (0.05 0.15 atoms per formula unit) was determined in this phase.
The width determines the number of octahedral cation positions per formula unit.
Atoms per formula unit.
The binding energy of ZnO cluster as per formula unit was calculated using the formula [22]: {E}_{mathrm{b}} = E left(mathrm{Zn}right) + Eleft(mathrm{O}right) hbox 1/ n*{mathrm{E}}_n, where n is the number of ZnO molecules in a cluster, E (Zn) and E (O) the basic energy states of atoms of Zn and O, and E n the total energy of a (ZnO) n cluster.
The calculated values of spin magnetic moment per formula unit are consistent with earlier report.
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