Crystallography Open Database

Information card for entry 4126167

Preview

Coordinates	4126167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H82 Fe4 N4 Si8
Calculated formula	C31 H82 Fe4 N4 Si8
SMILES	[Fe]123456789([Fe]%10([Fe]%111([Fe]2([N]%11([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)([N]%10([Si](C)(C)C)[Si](C)(C)C)([H]8)[H]9)N([Si](C)(C)C)[Si](C)(C)C)[c]1([cH]3[cH]4[cH]5[cH]6[cH]71)C
Title of publication	[Fe4] and [Fe6] Hydride Clusters Supported by Phosphines: Synthesis, Characterization, and Application in N2 Reduction.
Authors of publication	Araake, Ryoichi; Sakadani, Kazuki; Tada, Mizuki; Sakai, Yoichi; Ohki, Yasuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	15
Pages of publication	5596 - 5606
a	56.57 ± 0.02 Å
b	9.416 ± 0.003 Å
c	20.221 ± 0.009 Å
α	90°
β	109.6 ± 0.001°
γ	90°
Cell volume	10147 ± 7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0661
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197296 (current)	2017-06-04	cif/ Adding structures of 4126163, 4126164, 4126165, 4126166, 4126167, 4126168, 4126169, 4126170 via cif-deposit CGI script.	4126167.cif