Supporting information
Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
Niyaz A. Mir
#
, Ritesh Dubey
#
, Srinu Tothadi
#
, Gautam R. Desiraju*
Solid State and Structural Chemistry Unit,
Indian Institute of Science, Bangalore 560 012, India
1. Characterization techniques
(a) Single crystal X-ray diffraction
Single crystal x-ray data for all crystals were collected on a Rigaku Mercury 375/M CCD
(XtaLAB mini) diffractometer using graphite monochromator Mo-Kα radiation at 150 K and
were processed with Rigaku crystal clear software.
1
Structure solution and refinement were
performed using SHELX-2013
2
embedded in the WinGX suite.
3
Refinement of coordinates and
isotropic thermal parameters of non-hydrogen atoms were carried out by the full-matrix least-
squares method. Mercury version 3.5 was used for molecular representations and packing
diagrams.
4
Acidic hydrogen atoms, especially in MRE, were located by difference Fourier maps
while in other cases also at the calculated positions in the riding model.
1. CrystalClear 2.0, Rigaku Corporation, Tokyo, Japan.
2. G. M. Sheldrick, ActaCrystallogr., Sect. C, 2015, 71, 3-8.
3. L. J. Farrugia, J. Appl. Crystallogr. 1999, 32, 837.
4. C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M.
Towler, J. van de Streek, J. Appl. Crystallogr., 2006, 39, 453.
(b) Differential Scanning Calorimetry (DSC)
Electronic Supplementary Material (ESI) for CrystEngComm.
This journal is © The Royal Society of Chemistry 2015