Crystallography Open Database

Information card for entry 4505589

Preview

Coordinates	4505589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H45 Br6 Cl Hg3 S4
Calculated formula	C44 H44 Br6 Hg3 S4
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	9.6413 ± 0.0009 Å
b	14.9426 ± 0.0013 Å
c	18.6698 ± 0.0017 Å
α	78.188 ± 0.002°
β	79.913 ± 0.002°
γ	76.601 ± 0.002°
Cell volume	2537.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0372
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505589.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505589.cif
51821	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505589 via cif-deposit CGI script.	4505589.cif