Crystallography Open Database

Information card for entry 4348383

Preview

Coordinates	4348383.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[bis(mu-adenine-kN3:kN9)diaquabis(mu-formato-kO:kO)bisformatodinickel(II)]-adeninium formate-formic acid (1/2/2)
Formula	C28 H36 N20 Ni2 O18
Calculated formula	C28 H36 N20 Ni2 O18
SMILES	C(=O)O[Ni]123([O](C=O)[Ni]([O]1C=O)(OC=O)(n1cnc(c4c1[n]3c[nH]4)N)([n]1c3c(c(ncn23)N)[nH]c1)[OH2])[OH2].C(=O)[O-].C(=O)O.c1[nH+]c(c2c(n1)[nH]cn2)N.C(=O)[O-].C(=O)O.c1[nH+]c(c2c(n1)[nH]cn2)N
Title of publication	Towards multicomponent MOFs via solvent-free synthesis under conventional oven and microwave assisted heating
Authors of publication	Lanchas, Mónica; Arcediano, Sandra; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; Pérez-Yáñez, Sonia
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	425
a	7.1579 ± 0.0004 Å
b	12.8195 ± 0.0007 Å
c	13.0602 ± 0.0007 Å
α	114.763 ± 0.005°
β	100.349 ± 0.005°
γ	100.859 ± 0.005°
Cell volume	1022.83 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
232895 (current)	2019-11-23	cif/ Adding structures of 4348380, 4348381, 4348382, 4348383 via cif-deposit CGI script.	4348383.cif