Crystallography Open Database

Information card for entry 4002998

Preview

Coordinates	4002998.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni-MaSOF
Formula	C64 H34 N6 Ni3 O6 S0.67
Calculated formula	C64 H34 N6 Ni3 O6
SMILES	c1c2c3O[Ni]45[N](=Cc6ccc7C8c9c%10C(c7c6O5)c5c6O[Ni]7%11Oc%12c(ccc%13C%14c(c3C(c3c%15O[Ni]%16%17[N](=Cc(cc9)c%10O%17)c9c([N]%16=Cc%15ccc%143)cccc9)c%12%13)c1)C=[N]%11c1ccccc1[N]7=Cc6ccc85)c1c([N]4=C2)cccc1
Title of publication	Metal-Assisted Salphen Organic Frameworks (MaSOFs) with Trinuclear Metal Units for Synergic Gas Sorption
Authors of publication	Elbert, Sven M.; Zhang, Wen-Shan; Vaynzof, Yana; Oberhof, Nils; Bernhardt, Moritz; Pernpointner, Markus; Rominger, Frank; Schröder, Rasmus R.; Mastalerz, Michael
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	16
Pages of publication	6210
a	19.4841 ± 0.0015 Å
b	19.4841 ± 0.0015 Å
c	29.403 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	9666.8 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
220422 (current)	2019-10-29	cif/ Adding structures of 4002998, 4002999 via cif-deposit CGI script.	4002998.cif