Crystallography Open Database

Information card for entry 4346679

Preview

Coordinates	4346679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Hg N2 O8 S2
Calculated formula	C16 H16 Hg N2 O8 S2
SMILES	c1(ccccc1C=O)[S](C)[Hg]12(ON(=[O]1)=O)([O]=N(=O)O2)[S](c1ccccc1C=O)C
Title of publication	Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations.
Authors of publication	Manceau, Alain; Lemouchi, Cyprien; Rovezzi, Mauro; Lanson, Martine; Glatzel, Pieter; Nagy, Kathryn L.; Gautier-Luneau, Isabelle; Joly, Yves; Enescu, Mironel
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	11776 - 11791
a	7.825 ± 0.001 Å
b	8.21 ± 0.001 Å
c	8.235 ± 0.001 Å
α	78.93 ± 0.01°
β	68.33 ± 0.01°
γ	84.56 ± 0.01°
Cell volume	482.34 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231918 (current)	2019-11-23	cif/ Adding structures of 4346679 via cif-deposit CGI script.	4346679.cif