. 2016 May 10;72(Pt 6):793–796. doi: 10.1107/S2056989016007453

Table 2. Experimental details.

	Phase_1	Phase_2
Crystal data
Chemical formula	Na₃(C₆H₅O₇)	C₆H₅O₇·2H₂O
M _r	258.07	98.03
Crystal system, space group	Monoclinic, P2₁	Monoclinic, C2/c
Temperature (K)	293	293
a, b, c (Å)	7.34705 (5), 5.43482 (4), 11.03447 (7)	15.7057 (5), 12.5045 (5), 11.2945 (8)
β (°)	103.8797 (6)	103.611 (4)
V (Å³)	427.74 (1)	2155.84 (12)
Z	2	2
Radiation type	Synchrotron, λ = 0.41307 Å	Synchrotron, λ = 0.41307 Å
μ (mm⁻¹)	0.02	0.02
Specimen shape, size (mm)	Cylinder, 1.5 × 1.5	Cylinder, 1.5 × 1.5

Data collection
Diffractometer	11-BM APS	11-BM APS
Specimen mounting	Kapton capillary	Kapton capillary
Data collection mode	Transmission	Transmission
Scan method	Step	Step
2θ values (°)	2θ_min = 0.5 2θ_max = 50.0 2θ_step = 0.001	2θ_min = 0.5 2θ_max = 50.0 2θ_step = 0.001

Refinement
R factors and goodness of fit	R _p = 0.059, R _wp = 0.073, R _exp = 0.062, R(F ²) = 0.06382, χ² = 1.416	R _p = 0.059, R _wp = 0.073, R _exp = 0.062, R(F ²) = 0.06382, χ² = 1.416
No. of parameters	73	73
No. of restraints	29	29

The same symmetry and lattice parameters were used for the DFT calculation. Computer programs: DIFFRAC (Bruker, 2009 ▸), PowDLL (Kourkoumelis, 2013 ▸), GSAS (Larson & Von Dreele, 2004 ▸), EXPGUI (Toby, 2001 ▸), DIAMOND (Brandenburg, 2006 ▸) and publCIF (Westrip, 2010 ▸).