Crystallography Open Database

Information card for entry 4002999

Preview

Coordinates	4002999.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu-MaSOF
Formula	C76 H70 Cu3 N6 O12 S6
Calculated formula	C76 H70 Cu3 N6 O12 S6
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	19.647 ± 0.004 Å
b	19.647 ± 0.004 Å
c	29.805 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	9964 ± 4 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	0.1402
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2395
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4002999.cif