Crystallography Open Database

Information card for entry 4086078

Preview

Coordinates	4086078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H108 B Cu3 F4 N6 S
Calculated formula	C81 H108 B Cu3 F4 N6 S
Title of publication	Synthesis and Structure of a CuI3S Cluster Unsupported by Other Bridging Ligands
Authors of publication	Zhai, Junjie; Hopkins, Michael D.; Hillhouse, Gregory L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4637
a	15.6428 ± 0.0009 Å
b	15.6428 ± 0.0009 Å
c	65.761 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	13935.7 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4086078.cif
170115	2015-11-06	cif/ Updating files of 4086078, 4086079, 4086080 Original log message: Adding full bibliography for 4086078--4086080.cif.	4086078.cif
152056	2015-07-15	cif/ Adding structures of 4086078, 4086079, 4086080 via cif-deposit CGI script.	4086078.cif