Crystallography Open Database

Information card for entry 4132607

Preview

Coordinates	4132607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C490 H507 F108 Fe8 N75 O24 P18
Calculated formula	C490 H507 F78.6 Fe8 N75 O24 P13.1
Title of publication	Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe<sub>4</sub>L<sub>6</sub> Tetrahedron.
Authors of publication	Roberts, Derrick A.; Pilgrim, Ben S.; Sirvinskaite, Giedre; Ronson, Tanya K.; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9616 - 9623
a	36.2842 ± 0.0007 Å
b	36.3797 ± 0.0006 Å
c	49.0016 ± 0.0009 Å
α	90°
β	95.956 ± 0.002°
γ	90°
Cell volume	64333 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1796
Residual factor for significantly intense reflections	0.1607
Weighted residual factors for significantly intense reflections	0.4251
Weighted residual factors for all reflections included in the refinement	0.4404
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
242554 (current)	2019-11-26	cif/ Adding structures of 4132607 via cif-deposit CGI script.	4132607.cif