Crystallography Open Database

Information card for entry 4122866

Preview

Coordinates	4122866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C256 H172.5 F48 Fe4 N24.5 P8
Calculated formula	C256 H172.5 F48 Fe4 N24.5 P8
Title of publication	Pyrene-Edged Fe(II)4L6 Cages Adaptively Reconfigure During Guest Binding.
Authors of publication	Ronson, Tanya K.; League, Aaron B.; 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	44
Pages of publication	15615 - 15624
a	24.4345 ± 0.0015 Å
b	25.6731 ± 0.0016 Å
c	28.6611 ± 0.0017 Å
α	82.922 ± 0.003°
β	66.366 ± 0.004°
γ	72.449 ± 0.003°
Cell volume	15704.5 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1417
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2795
Weighted residual factors for all reflections included in the refinement	0.3111
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122866.cif
127044	2014-11-12	cif/ Updating files of 4122866 Original log message: Adding full bibliography for 4122866.cif.	4122866.cif
126031	2014-10-30	cif/ Adding structures of 4122866 via cif-deposit CGI script.	4122866.cif