Crystallography Open Database

Information card for entry 4123801

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Coordinates	4123801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H75 Fe2 N4 P4 S Si2
Calculated formula	C54 H75 Fe2 N4 P4 S Si2
SMILES	[N](#N)[Fe]123[P](c4c(cccc4)[Si]3(c3c4[S]2[Fe]25([N]#N)[P](c6c(cccc6)[Si]5(c4ccc3)c3c([P]2(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
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	14.2403 ± 0.0007 Å
b	18.9818 ± 0.0009 Å
c	20.7746 ± 0.0013 Å
α	90°
β	103.839 ± 0.002°
γ	90°
Cell volume	5452.5 ± 0.5 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	0.0726
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4123801.cif
139015	2015-06-10	cif/ Adding structures of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 via cif-deposit CGI script.	4123801.cif