Crystallography Open Database

Information card for entry 4124264

Preview

Coordinates	4124264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166.5 H111 B7.75 F44.5 Fe4 N53.25 O S0.5
Calculated formula	C166.5 H111 B7.75 F44.5 Fe4 N53.25 O S0.5
Title of publication	Post-assembly Modification of Tetrazine-Edged Fe(II)4L6 Tetrahedra.
Authors of publication	Roberts, Derrick A.; Pilgrim, Ben S.; Cooper, Jonathan D.; Ronson, Tanya K.; Zarra, Salvatore; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	32
Pages of publication	10068 - 10071
a	20.3453 ± 0.0014 Å
b	20.5485 ± 0.0014 Å
c	24.4033 ± 0.0017 Å
α	93.763 ± 0.003°
β	98.158 ± 0.004°
γ	100.57 ± 0.003°
Cell volume	9883.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.1117
Weighted residual factors for significantly intense reflections	0.3063
Weighted residual factors for all reflections included in the refinement	0.3314
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124264.cif
154665	2015-09-06	cif/ Updating files of 4124264, 4124265 Original log message: Adding full bibliography for 4124264--4124265.cif.	4124264.cif
153340	2015-08-12	cif/ Adding structures of 4124264 via cif-deposit CGI script.	4124264.cif