Crystallography Open Database

Information card for entry 1561257

Preview

Coordinates	1561257.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HN072
Formula	C6 H10 Hg2 I6 N4
Calculated formula	C6 H10 Hg2 I6 N4
SMILES	[Hg]([I][Hg](I)(I)I)(I)I.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1
Title of publication	Synthesis, crystal and electronic structures and optical properties of (HIm)2Hg3Cl8 and (HIm)HgI3 (HIm = imidazolium)
Authors of publication	Nhalil, Hariharan; Whiteside, Vincent R.; Sellers, Ian R.; Ming, Wenmei; Du, Mao-Hua; Saparov, Bayrammurad
Journal of publication	Journal of Solid State Chemistry
Year of publication	2018
Journal volume	258
Pages of publication	551 - 558
a	8.728 ± 0.009 Å
b	16.723 ± 0.018 Å
c	14.922 ± 0.016 Å
α	90°
β	91.05 ± 0.015°
γ	90°
Cell volume	2178 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1561257.cif
263320	2021-03-25	cif/ Adding structures of 1561257 via cif-deposit CGI script.	1561257.cif