Crystallography Open Database

Information card for entry 4324259

Preview

Coordinates	4324259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47.63 N10 Ni O14.82
Calculated formula	C46 H46 N10 Ni O14.816
Title of publication	Homochiral, Helical Supramolecular Metal-Organic Frameworks Organized by Strong π...π Stacking Interactions: Single-Crystal to Single-Crystal Transformations in Closely Packed Solids
Authors of publication	Daniel L. Reger; Jacob J. Horger; Mark D. Smith; Gary J. Long; Fernande Grandjean
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	686 - 704
a	11.2927 ± 0.0001 Å
b	11.2927 ± 0.0001 Å
c	61.771 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	6821.99 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4324259.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324259.cif
40964	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324259 via cif-deposit CGI script.	4324259.cif