Crystallography Open Database

Information card for entry 4106141

Preview

Coordinates	4106141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H68 Mg2 N8 O4
Calculated formula	C46 H56 Mg2 N8 O4
Title of publication	Encapsulation of a Magnesium Hydroxide Cubane by a Bowl-Shaped Polypyrrolic Schiff Base Macrocycle
Authors of publication	James W. Leeland; Fraser J. White; Jason B. Love
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7320 - 7323
a	22.02 ± 0.0007 Å
b	20.7992 ± 0.0009 Å
c	23.3115 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	10676.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2449
Weighted residual factors for all reflections included in the refinement	0.2739
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178807 (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 4/10/61.	4106141.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106141.cif
52932	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106141 via cif-deposit CGI script.	4106141.cif