Crystallography Open Database

Information card for entry 7240497

Preview

Coordinates	7240497.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	poly-{(dimethylammonium) [tetrakis(mu3-butyladeninato-kN3:kN7:kN9)tetrakis(mu-biphenyldicarboxylato-kO:kO')(mu4-oxido)hexazincate]-dimethylformamide-water (1/4/13)
Formula	C108 H150 N26 O34 Zn6
Calculated formula	C108 H124 N26 O30 Zn6
Title of publication	Metal removal from the secondary building unit of bio-MOF-1 by adenine N6-alkylation while retaining the overall 3D porous topology
Authors of publication	Garcia-Raso, Angel; TERRON, ANGEL; rosello, Yannick; Frontera, Antonio; Castillo, Oscar; Beobide, Garikoitz; Perez-Yañez, Sonia; Escudero, Eduardo Carmelo; FIOL, JUAN J J
Journal of publication	CrystEngComm
Year of publication	2020
a	20.7914 ± 0.0011 Å
b	25.4192 ± 0.0011 Å
c	26.4883 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	13999.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	48
Hermann-Mauguin space group symbol	P n n n :2
Hall space group symbol	-P 2ab 2bc
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
251966 (current)	2020-05-12	cif/ Adding structures of 7240497 via cif-deposit CGI script.	7240497.cif