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Figure 10
Pawley fit of synchrotron XRPD data of HI co-crystallized with 4-chloro­resorcinol at pH = 6.93 (sample code: chl215) (a) and at pH = 7.07 (sample code: chl46) (b). Data were collected at ID22-ESRF [λ = 1.29994 (3) Å, 298 K] for chl215 and with an X'Pert PRO [λ = 1.540585 (3) Å, 298 K] for chl46. The monoclinic P21(β) phase is observed. The black, red and blue lines represent the experimental data, the calculated pattern and their difference, respectively. The black vertical bars correspond to Bragg reflections compatible with space group P21(β). The insets correspond to magnifications of the fits in selected 2θ regions. The extracted unit-cell parameters and agreement factors are a = 62.0504 (6), b = 62.1516 (5), c = 48.1611 (6) Å, β = 112.4720 (8)°, Rwp = 4.97 and χ2 = 1.02 for chl215 and a = 62.70 (3), b = 62.32 (2), c = 48.89 (1) Å, β = 114.614 (8)°, Rwp = 6.8% and χ2 = 1.12 for chl46.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 963-975
https://doi.org/10.1107/S160057672100426X
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