Crystallography Open Database

Information card for entry 8103221

Preview

Coordinates	8103221.cif

Structure parameters

Formula	C14 H12 Hg N4 O2 S2
Calculated formula	C14 H12 Hg N4 O2 S2
SMILES	c1cccc2C(c3cccc[n]3[Hg]([n]12)(SC#N)SC#N)(OC)O
Title of publication	Crystal structure of [hydroxy-methoxy-di(2-pyridyl)-methane-?2N,N'](?2-thiocyanato-N:S)(thiocyanato-?S)mercury(II), Hg(C12H12N2O2)(SCN)2
Authors of publication	Majid Esmhosseini; Nasser Safari; Vahid Amani
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	541
a	9.0991 ± 0.001 Å
b	14.1665 ± 0.0013 Å
c	13.1918 ± 0.0015 Å
α	90°
β	101.035 ± 0.009°
γ	90°
Cell volume	1669 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103221.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103221.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103221.cif
32563	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103221 via cif-deposit CGI script.	8103221.cif