Crystallography Open Database

Information card for entry 4324257

Preview

Coordinates	4324257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47.68 Fe N10 O14.84
Calculated formula	C46 H46 Fe N10 O14.84
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	11.4707 ± 0.0003 Å
b	11.4707 ± 0.0003 Å
c	61.655 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	7025.5 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0562
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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.	4324257.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324257.cif
40962	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324257 via cif-deposit CGI script.	4324257.cif