Crystallography Open Database

Information card for entry 4505587

Preview

Coordinates	4505587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 Hg I2 S2
Calculated formula	C10 H14 Hg I2 S2
Title of publication	Counterion and Steric Effects in Self-Assembled HgX2‒Thioether Coordination Polymers
Authors of publication	Carnes, Matthew E.; Lindquist, Nathan R.; Zakharov, Lev N.; Johnson, Darren W.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1579
a	18.1348 ± 0.0019 Å
b	4.6393 ± 0.0005 Å
c	18.2534 ± 0.0019 Å
α	90°
β	95.91 ± 0.002°
γ	90°
Cell volume	1527.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505587.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505587.cif
51819	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505587 via cif-deposit CGI script.	4505587.cif