Crystallography Open Database

Information card for entry 7113815

Preview

Coordinates	7113815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H117 Cl7.5 N42 O30.25 Zn4
Calculated formula	C138 H114 Cl7.5 N42 O30.25 Zn4
Title of publication	Self-assembly of a molecular M8L12 cube having S6 symmetry
Authors of publication	Bell, Zöe R.; Harding, Lindsay P.; Ward, Michael D.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2432 - 2433
a	20.537 ± 0.009 Å
b	46.147 ± 0.012 Å
c	21.106 ± 0.006 Å
α	90°
β	115.942 ± 0.018°
γ	90°
Cell volume	17987 ± 11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.296
Residual factor for significantly intense reflections	0.1471
Weighted residual factors for significantly intense reflections	0.3539
Weighted residual factors for all reflections included in the refinement	0.4408
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104814
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209670 (current)	2018-08-14	cif/7/ Updating bibliography in entries 7104814, 7113815. Marking entry 7113815 as a duplicate of entry 7104814.	7113815.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113815.cif
115288	2014-06-02	cif/ Adding structures of 7113815 via cif-deposit CGI script.	7113815.cif