Crystallography Open Database

Information card for entry 4509854

Preview

Coordinates	4509854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JMC180ver
Formula	C39 H31 N5 Ni4 O16
Calculated formula	C39 H31 N5 Ni4 O16
Title of publication	Tuning of Adsorption and Magnetic Properties in a Series of Self-Templated Isostructural Ni(II) Metal−Organic Frameworks
Authors of publication	Cortijo, Miguel; Herrero, Santiago; Jiménez-Aparicio, Reyes; Perles, Josefina; Priego, José L.; Torroba, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	716
a	13.243 ± 0.0006 Å
b	18.2511 ± 0.0008 Å
c	21.8973 ± 0.001 Å
α	90°
β	104.174 ± 0.001°
γ	90°
Cell volume	5131.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2049
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509854.cif
104088	2014-03-10	cif/ Adding structures of 4509852, 4509853, 4509854, 4509855, 4509856 via cif-deposit CGI script.	4509854.cif