Crystallography Open Database

Information card for entry 7035554

Preview

Coordinates	7035554.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu14]
Formula	C123 H101.17 Br8 Cu14 N16 O42.58
Calculated formula	C123 H100 Br8 Cu14 N16 O42.6
Title of publication	Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations.
Authors of publication	McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	29
Pages of publication	13359 - 13368
a	47.208 ± 0.003 Å
b	16.6283 ± 0.0012 Å
c	21.3697 ± 0.0015 Å
α	90°
β	94.285 ± 0.001°
γ	90°
Cell volume	16728 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
153212 (current)	2015-08-08	cif/ Updating files of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 Original log message: Adding full bibliography for 7035553--7035558.cif.	7035554.cif
139628	2015-06-25	cif/ Adding structures of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 via cif-deposit CGI script.	7035554.cif