Crystallography Open Database

Information card for entry 4123806

Preview

Coordinates	4123806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37.5 Cl0.1 Fe N2 P2 S0.5 Si
Calculated formula	C27 H37.5 Cl0.151 Fe N1.698 P2 S0.5 Si
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	14.2749 ± 0.0008 Å
b	18.9396 ± 0.001 Å
c	20.7859 ± 0.0011 Å
α	90°
β	104.011 ± 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	8
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	0.1101
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	4123806.cif
141360	2015-07-09	cif/ Updating files of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 Original log message: Adding full bibliography for 4123801--4123807.cif.	4123806.cif
139015	2015-06-10	cif/ Adding structures of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 via cif-deposit CGI script.	4123806.cif