Crystallography Open Database

Information card for entry 4107543

Preview

Coordinates	4107543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H30 Cl14 Re6 S42 Se12
Calculated formula	C64 H30 Cl14 Re6 S42 Se12
Title of publication	Modulating the Framework Negative Charge Density in the System [BDT-TTP.+]/[Re6S5Cl91-]/[Re6(S/Se)6Cl82-]/[Re6S7Cl73-]: Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals
Authors of publication	Sandrine Perruchas; Kamal Boubekeur; Enric Canadell; Yohji Misaki; Pascale Auban-Senzier; Claude Pasquier; Patrick Batail
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3335 - 3348
a	11.4947 ± 0.0011 Å
b	12.7948 ± 0.0011 Å
c	22.1584 ± 0.0018 Å
α	94.162 ± 0.01°
β	100.039 ± 0.01°
γ	114.313 ± 0.01°
Cell volume	2886.3 ± 0.5 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	0.0881
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107543.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107543.cif
55229	2012-05-04	cif/ Adding structures of 4107543 via cif-deposit CGI script.	4107543.cif