Crystallography Open Database

Information card for entry 7047606

Preview

Coordinates	7047606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H144 Cr8 F8 O32
Calculated formula	C80 H144 Cr8 F8 O32
Title of publication	Binding of halogens by a Cr<sub>8</sub> metallacrown.
Authors of publication	Sava, Daniel Florin; Zheng, Nan; Vitórica-Yrezábal, Iñigo J; Timco, Grigore A.; Winpenny, Richard E. P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	39
Pages of publication	13771 - 13775
a	34.7097 ± 0.001 Å
b	16.5768 ± 0.0003 Å
c	44.5614 ± 0.0015 Å
α	90°
β	111.273 ± 0.004°
γ	90°
Cell volume	23892.5 ± 1.3 Å³
Cell temperature	199.14 ± 0.1 K
Ambient diffraction temperature	199.14 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
229510 (current)	2019-11-17	cif/ Updating files of 7047602, 7047603, 7047604, 7047605, 7047606, 7047607, 7047608, 7047609, 7047610, 7047611, 7047612, 7047613, 7047614, 7047615, 7047616, 7047617, 7047618, 7047619, 7047620 Original log message: Adding full bibliography for 7047602--7047620.cif.	7047606.cif
211073	2018-09-20	cif/ Adding structures of 7047602, 7047603, 7047604, 7047605, 7047606, 7047607, 7047608, 7047609, 7047610, 7047611, 7047612, 7047613, 7047614, 7047615, 7047616, 7047617, 7047618, 7047619, 7047620 via cif-deposit CGI script.	7047606.cif