Crystallography Open Database

Information card for entry 4121438

Preview

Coordinates	4121438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C416 H646 Au3 B0 Cu8 F56 N74 O38 Sb7
Calculated formula	C188 H152 Au3 Cu8 N36
Title of publication	Empirical and Theoretical Insights into the Structural Features and Host-Guest Chemistry of M8L4 Tube Architectures.
Authors of publication	Meng, Wenjing; League, Aaron B.; Ronson, Tanya K.; Clegg, Jack K.; Isley, 3rd, William C; Semrouni, David; Gagliardi, Laura; Cramer, Christopher J.; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3972 - 3980
a	23.054 ± 0.0005 Å
b	47.6698 ± 0.0016 Å
c	23.0934 ± 0.0005 Å
α	90°
β	90.249 ± 0.002°
γ	90°
Cell volume	25378.9 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	9
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.1457
Weighted residual factors for significantly intense reflections	0.3618
Weighted residual factors for all reflections included in the refinement	0.3709
Goodness-of-fit parameter for all reflections included in the refinement	1.595
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121438.cif
107780	2014-03-22	cif/ Adding structures of 4121434, 4121435, 4121436, 4121437, 4121438, 4121439, 4121440, 4121441 via cif-deposit CGI script.	4121438.cif