Crystallography Open Database

Information card for entry 4132606

Preview

Coordinates	4132606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C640 H639 F138 Fe8 N86 P19
Calculated formula	C640 H639 F138 Fe8 N86 P19
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	49.486 ± 0.01 Å
b	28.207 ± 0.006 Å
c	48.662 ± 0.009 Å
α	90°
β	96.856 ± 0.002°
γ	90°
Cell volume	67439 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1679
Residual factor for significantly intense reflections	0.1279
Weighted residual factors for significantly intense reflections	0.3491
Weighted residual factors for all reflections included in the refinement	0.3932
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
242553 (current)	2019-11-26	cif/ Adding structures of 4132606 via cif-deposit CGI script.	4132606.cif