Crystallography Open Database

Information card for entry 7216690

Preview

Coordinates	7216690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 Cu3 N16 O20
Calculated formula	C48 H34 Cu3 N16 O20
Title of publication	Bent tritopic carboxylates for coordination networks: clues to the origin of self-penetration
Authors of publication	Chen, Jin-Xiang; Zhao, Hai-Qing; Li, Huan-Huan; Huang, Sheng-Li; Ding, Ni-Ni; Chen, Wen-Hua; Young, David J.; Zhang, Wen-Hua; Andy Hor, T. S.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7722
a	10.0616 ± 0.0008 Å
b	12.9846 ± 0.0011 Å
c	13.0016 ± 0.0011 Å
α	75.44 ± 0.002°
β	78.837 ± 0.002°
γ	83.287 ± 0.002°
Cell volume	1608.8 ± 0.2 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	0.0836
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2283
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
180497 (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 7/21/66.	7216690.cif
121612	2014-08-08	cif/ Updating files of 7216690, 7216691, 7216692, 7216693 Original log message: Adding full bibliography for 7216690--7216693.cif.	7216690.cif
117852	2014-06-18	cif/ Adding structures of 7216690, 7216691, 7216692, 7216693 via cif-deposit CGI script.	7216690.cif