Crystallography Open Database

Information card for entry 4124905

Preview

Coordinates	4124905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C244 H244 B12 F48 Fe10 N69 O70.5 S16
Calculated formula	C240.6 H244 B12 F37.8 Fe10 N67.3 O63.7 S12.6
Title of publication	Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
Authors of publication	Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	6
Pages of publication	2046 - 2054
a	28.113 ± 0.001 Å
b	28.7242 ± 0.0011 Å
c	29.266 ± 0.0011 Å
α	96.234 ± 0.003°
β	114.116 ± 0.004°
γ	110.958 ± 0.003°
Cell volume	19222.6 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.1097
Weighted residual factors for significantly intense reflections	0.2987
Weighted residual factors for all reflections included in the refinement	0.3078
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6948 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177401 (current)	2016-03-04	cif/ Updating files of 4124901, 4124902, 4124903, 4124904, 4124905, 4124906, 4124907, 4124908, 4124909 Original log message: Adding full bibliography for 4124901--4124909.cif.	4124905.cif
176297	2016-02-10	cif/ Adding structures of 4124905 via cif-deposit CGI script.	4124905.cif