Crystallography Open Database

Information card for entry 4123803

Preview

Coordinates	4123803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H107 Fe2 N4 Na O8 P4 S Si2
Calculated formula	C70 H107 Fe2 N4 Na O8 P4 S Si2
SMILES	[P]1(c2c([Si]34c5cccc6c5[S]([Fe]14([N]#N)[P](c1c3cccc1)(C(C)C)C(C)C)[Fe]13([Si]6(c4ccccc4[P]3(C(C)C)C(C)C)c3c(cccc3)[P]1(C(C)C)C(C)C)[N]#N)cccc2)(C(C)C)C(C)C.C1C[O]2CC[O]3CC[O]4CC[O]1[Na]156234[O]2CC[O]6CC[O]5CC[O]1CC2
Title of publication	Diiron Bridged-Thiolate Complexes That Bind N2 at the Fe(II)Fe(II), Fe(II)Fe(I), and Fe(I)Fe(I) Redox States.
Authors of publication	Creutz, Sidney E.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	23
Pages of publication	7310 - 7313
a	13.3999 ± 0.0006 Å
b	15.4526 ± 0.0007 Å
c	21.3794 ± 0.0009 Å
α	72.636 ± 0.002°
β	73.491 ± 0.003°
γ	77.74 ± 0.003°
Cell volume	4011.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
141360 (current)	2015-07-09	cif/ Updating files of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 Original log message: Adding full bibliography for 4123801--4123807.cif.	4123803.cif
139015	2015-06-10	cif/ Adding structures of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 via cif-deposit CGI script.	4123803.cif