Crystallography Open Database

Information card for entry 1560730

Preview

Coordinates	1560730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C147.5 H124 Br2 F24 Fe0.5 N24 Ni4 O29 S7.5
Calculated formula	C147.5 H124 Br2 F24 Fe0.5 N24 Ni4 O29 S7.5
Title of publication	Exploiting host‒guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages
Authors of publication	Scott, Aaron J.; Vallejo, Julia; Sarkar, Arup; Smythe, Lucy; Regincós Martí, E.; Nichol, Gary S.; Klooster, Wim T.; Coles, Simon J.; Murrie, Mark; Rajaraman, Gopalan; Piligkos, Stergios; Lusby, Paul J.; Brechin, Euan K.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5134 - 5142
a	31.3026 ± 0.0003 Å
b	20.566 ± 0.0002 Å
c	26.4213 ± 0.0003 Å
α	90°
β	112.812 ± 0.001°
γ	90°
Cell volume	15678.8 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	9
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	0.082
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
265928 (current)	2021-06-05	cif/ Updating files of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 Original log message: Adding full bibliography for 1560727--1560734.cif.	1560730.cif
262334	2021-03-02	cif/ Adding structures of 1560727, 1560728, 1560729, 1560730, 1560731, 1560732, 1560733, 1560734 via cif-deposit CGI script.	1560730.cif