The CSD and knowledge databases: from answers to questions

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7298-7307 ◽  
Author(s):  
Alexander P. Shevchenko ◽  
Roman A. Eremin ◽  
Vladislav A. Blatov
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds ◽  
Crystallographic Databases ◽  
New Information

We develop tools for extracting new information on crystal structures from crystallographic databases and show how to use these tools in the design of coordination compounds.

scholarly journals Intermolecular interaction energies in transition metal coordination compounds

CrystEngComm ◽  
2015 ◽  
Vol 17 (48) ◽  
pp. 9300-9310 ◽  
Author(s):  
Andrew G. P. Maloney ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Coordination Compounds ◽  
Metal Coordination ◽  
Interaction Energies

The PIXEL method has been parameterised and validated for transition metals, extending its applicability from ~40% to ~85% of all published crystal structures.

Synthesis, Crystal Structures, and Thermal Properties of New Zinc(II) Thiocyanato Coordination Compounds

2010 ◽  
Vol 636 (15) ◽  
pp. 2595-2601 ◽  
Author(s):  
Gaurav Bhosekar ◽  
Jan Boeckmann ◽  
Inke Jeß ◽  
Christian Näther
Keyword(s):  
Thermal Properties ◽  
Crystal Structures ◽  
Coordination Compounds

Synthesis, crystal structures and magnetism of two coordination compounds constructed from 2,5-disulfonylterephthalate ligand

2013 ◽  
Vol 405 ◽  
pp. 222-227 ◽  
Author(s):  
Qing-Yan Liu ◽  
Wei-Lu Xiong ◽  
Wen-Yan Xu ◽  
Yu-Ling Wang ◽  
Xin-Wen Peng ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds

Hexa- and polynuclear copper(II) coordination compounds based on the carbonato bridge: Synthesis, crystal structures and magnetic properties

2008 ◽  
Vol 11 (2) ◽  
pp. 179-185 ◽  
Author(s):  
Sujittra Youngme ◽  
Nanthawat Wannarit ◽  
Tawun Remsungnen ◽  
Narongsak Chaichit ◽  
Gerard A. van Albada ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
Coordination Compounds

Two new energetic coordination compounds based on tetrazole-1-acetic acid: syntheses, crystal structures and their synergistic catalytic effect for the thermal decomposition of ammonium perchlorate

RSC Advances ◽  
2016 ◽  
Vol 6 (40) ◽  
pp. 33332-33338 ◽  
Author(s):  
Li Kang ◽  
Zhixian Wei ◽  
Jiangfeng Song ◽  
Yuanyuan Qu ◽  
Yale Wang
Keyword(s):  
Thermal Decomposition ◽  
Acetic Acid ◽  
Crystal Structures ◽  
Ammonium Perchlorate ◽  
Coordination Compounds ◽  
Catalytic Effect ◽  
Dsc Curves

The DSC curves of the AP thermal decomposition in the absence and presence of compounds 1, 2 or their mixtures.

scholarly journals Syntheses and Crystal Structures of Mn(II), Ni(II) and Cu(II) Coordination Compounds Assembled by Maleato and Dimethyl-2,2′-bipyridines

2018 ◽  
Vol 49 (1) ◽  
pp. 8-20 ◽  
Author(s):  
Nadia Morales-Morales ◽  
Mariana Rodríguez-Olivas ◽  
Antonio Téllez-López ◽  
Diego Martínez-Otero ◽  
Raúl A. Morales-Luckie ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds

Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tarlok Singh Lobana ◽  
Mani Kaushal ◽  
Robin Bhatia ◽  
Ritu Bala ◽  
Ray J. Butcher ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds ◽  
Bond Angle ◽  
Donor Atom ◽  
Neutral Form ◽  
Bond Angles ◽  
Square Planar ◽  
Tetrahedral Bond

In this investigation, the crystal structures of the thio-ligands 3-formylpyridine 4-phenylthiosemicarbazone (C13H12N4S, 1) and 4-benzoylpyridine 4-ethylthiosemicarbazone (C15H16N4S, 2), and of two new coordination compounds, chlorido(3-formylpyridine 4-phenylthiosemicarbazone-κS)bis(triphenylphosphane-κP)copper(I) acetonitrile monosolvate, [CuCl(C13H12N4S)(C18H15P)2]·CH3CN, 3, and bis(3-formylpyridine 4-ethylthiosemicarbazonato-κ2 N 1,S)nickel(II), [Ni(C9H11N4S)2], 4, are reported. In complex 3, the thio-ligand coordinates in a neutral form to the Cu atom through its S-donor atom, and in complex 4, the anionic thio-ligand chelates to the Ni atom through N- and S-donor atoms. The geometry of complex 3 is distorted tetrahedral [bond angles 99.70 (5)–123.23 (5)°], with the P—Cu—P bond angle being the largest, while that of complex 4 is square planar, with trans-S—Ni—S and N—Ni—N bond angles of 180°.

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