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Figure 1
Refined diffraction pattern from laboratory data for Ca(H2O)4(BF4)2. Red dots represent the observed data and the black line represents the calculated pattern. Bragg ticks are the peak positions (main phase at the top and the CaF2 impurity below). The bottom blue curve shows the difference between the observed and calculated patterns. A peak close to 13° (2θ) which may correspond to the (002) reflection from one tiny single crystal of the anhydrous phase in diffraction position was removed by an excluded zone (see also Fig. S1 in the supporting information, showing another pattern where there is no such peak).

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
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