Crystallography Open Database

Information card for entry 4111257

Preview

Coordinates	4111257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H12 Cl1.5 Mn6.75 N48 O5
Calculated formula	C41.04 H12 Cl1.5 Mn6.72 N48 O5.04
Title of publication	Hydrogen Storage in a Microporous Metal-Organic Framework with Exposed Mn2+ Coordination Sites
Authors of publication	Mircea Dincǎ; Anne Dailly; Yun Liu; Craig M. Brown; Dan A. Neumann; Jeffrey R. Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16876 - 16883
a	19.0086 ± 0.0011 Å
b	19.0086 ± 0.0011 Å
c	19.0086 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6868.3 ± 0.7 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 ± 2 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.205
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111257.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111257.cif
60782	2012-06-18	cif/ Adding structures of 4111257 via cif-deposit CGI script.	4111257.cif