Crystallography Open Database

Information card for entry 7216834

Preview

Coordinates	7216834.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ST318
Formula	C60 H84.6 Cl2 Mn2 O12.3 S3.3
Calculated formula	C60 H81.6 Cl2 Mn2 O12.3 S3.3
Title of publication	Assembly of a calix[4]arene-supported MnIIIMnIIcluster mediated by halogen interactions
Authors of publication	Taylor, Stephanie M.; Frost, Jamie M.; McLellan, Ross; McIntosh, Ruaraidh D.; Brechin, Euan K.; Dalgarno, Scott J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8098
a	38.315 ± 0.003 Å
b	12.5251 ± 0.001 Å
c	29.193 ± 0.002 Å
α	90°
β	109.401 ± 0.002°
γ	90°
Cell volume	13214.2 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1447
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.575
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216834.cif
123395	2014-09-08	cif/ Updating files of 7216834 Original log message: Adding full bibliography for 7216834.cif.	7216834.cif
118218	2014-06-27	cif/ Adding structures of 7216834 via cif-deposit CGI script.	7216834.cif