Crystallography Open Database

Information card for entry 4130101

Preview

Coordinates	4130101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H96 Cl6 Fe27 N144 O24
Calculated formula	C216 H96 Cl6 Fe24 N144 O24
Title of publication	Reversible CO Scavenging via Adsorbate-Dependent Spin State Transitions in an Iron(II)-Triazolate Metal-Organic Framework.
Authors of publication	Reed, Douglas A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Darago, Lucy E.; Herm, Zoey R.; Grandjean, Fernande; Long, Jeffrey R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	17
Pages of publication	5594 - 5602
a	37.2012 ± 0.0009 Å
b	37.2012 ± 0.0009 Å
c	37.2012 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	51484 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240675 (current)	2019-11-25	cif/ Adding structures of 4130101 via cif-deposit CGI script.	4130101.cif