01528nas a2200181   4500008004100000245020100041210006900242260000800311300001200319490000700331520076300338100002601101700002501127700002101152700002101173700002401194856012801218       2025                        eng d00aSynthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra­aqua­bis­{2-[(5-methyl-1,3,4-thia­diazol-2-yl)sulfan­yl]acetato-κO}cobalt(II)0 aSynthesis crystal structure Hirshfeld surface analysis and DFT c  cJAN  a63–680 v813 a<p>
	<span style="color: rgb(27, 27, 27); font-family: Cambria, &quot;Cambria Math&quot;, Charter, &quot;Times New Roman&quot;, Times, stixgeneral, serif; font-size: 18.6667px;">A relatively strong hydrogen bond between one of the water mol­ecules and the non-coordinating carboxyl­ate O atom consolidates the conformation. In the crystal, inter­molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter­molecular inter­actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.</span></p>
1 aKinshakova, Ekaterina1 aTorambetov, Batirbay1 aKaur, Simranjeet1 aAshurov, Jamshid1 aKadirova, Shakhnoza  uhttps://library.ncl.res.in/content/synthesis-crystal-structure-hirshfeld-surface-analysis-and-dft-calculations-coordination