Crystallography Open Database

Information card for entry 7216368

Preview

Coordinates	7216368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H72 Hg2 I6 N4 O13
Calculated formula	C59 H68 Hg2 I6 N4 O13
Title of publication	Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in situ generated anionic metal halide complexes
Authors of publication	Fernando, Isurika R.; Mo, Yirong; Mezei, Gellert
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	31
Pages of publication	7320
a	11.3555 ± 0.0002 Å
b	12.1082 ± 0.0002 Å
c	14.2423 ± 0.0003 Å
α	103.372 ± 0.001°
β	97.008 ± 0.001°
γ	115.665 ± 0.001°
Cell volume	1661.16 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180494 (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 7/21/63.	7216368.cif
121594	2014-08-08	cif/ Updating files of 7216357, 7216358, 7216359, 7216360, 7216361, 7216362, 7216363, 7216364, 7216365, 7216366, 7216367, 7216368, 7216369, 7216370 Original log message: Adding full bibliography for 7216357--7216370.cif.	7216368.cif
115572	2014-06-04	cif/ Adding structures of 7216357, 7216358, 7216359, 7216360, 7216361, 7216362, 7216363, 7216364, 7216365, 7216366, 7216367, 7216368, 7216369, 7216370 via cif-deposit CGI script.	7216368.cif