Crystallography Open Database

Information card for entry 4123804

Preview

Coordinates	4123804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H132 Cl2 Fe2 N P6 S Si2
Calculated formula	C117 H132 Cl2 Fe2 N P6 S Si2
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	46.201 ± 0.006 Å
b	14.4217 ± 0.0017 Å
c	35.447 ± 0.004 Å
α	90°
β	114.858 ± 0.003°
γ	90°
Cell volume	21430 ± 4 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4123804.cif
139015	2015-06-10	cif/ Adding structures of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 via cif-deposit CGI script.	4123804.cif