Crystallography Open Database

Information card for entry 7118968

Preview

Coordinates	7118968.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-op
Chemical name	[Mn2(Gd-H-DOTA-4AmP)(H2O)7].21H2O
Formula	C20 H37 Gd Mn2 N8 O44 P4
Calculated formula	C20 H37 Gd Mn2 N8 O44 P4
Title of publication	Single-crystal and humidity-controlled powder diffraction study of the breathing effect in a metal-organic framework upon water adsorption/desorption
Authors of publication	Javier Arinez-Soriano; Jorge Albalad; Christian Vila-Parrondo; Javier Perez-Carvajal; Sabina Rodriguez-Hermida; Aurelio Cabeza; Jordi Juanhuix; Inhar Imaz; Daniel Maspoch
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7229
a	12.3 ± 0.005 Å
b	19.75 ± 0.005 Å
c	24.63 ± 0.005 Å
α	90°
β	95.3 ± 0.08°
γ	90°
Cell volume	5958 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2453
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.88557 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192149 (current)	2017-02-15	cif/7/11/89/ Adding DOIs for entries 7118968 and 7118969.	7118968.cif
183169	2016-05-31	cif/ Adding structures of 7118968, 7118969 via cif-deposit CGI script.	7118968.cif