Crystallography Open Database

Information card for entry 7214552

Preview

Coordinates	7214552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H46 N12 O10 Zn2
Calculated formula	C60 H46 N12 O10 Zn2
Title of publication	Controlling interpenetration in metal‒organic frameworks by tuning the conformations of flexible bis(triazole) ligands
Authors of publication	He, Xiang; Lu, Xiao-Peng; Tian, Yu-Yang; Li, Ming-Xing; Zhu, Shourong; Xing, Feifei; Morris, Russell E.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9437
a	10.1203 ± 0.0019 Å
b	12.479 ± 0.002 Å
c	12.856 ± 0.002 Å
α	114.531 ± 0.002°
β	100.79 ± 0.002°
γ	92.305 ± 0.002°
Cell volume	1438.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.117
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.2581
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
180476 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45.	7214552.cif
110300	2014-04-18	cif/ Adding structures of 7214551, 7214552 via cif-deposit CGI script.	7214552.cif