Crystallography Open Database

Information card for entry 4126165

Preview

Coordinates	4126165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H102 Fe4 N2 P4 Si4
Calculated formula	C36 H102 Fe4 N2 P4 Si4
SMILES	C[Si](C)(C)N([Fe]123[Fe]4567([P](CC)(CC)CC)([H]1)([P](CC)(CC)CC)[Fe]12([P](CC)(CC)CC)([P](CC)(CC)CC)([Fe]4(N([Si](C)(C)C)[Si](C)(C)C)([H]1)[H]7)([H]5)([H]6)[H]3)[Si](C)(C)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	12.824 ± 0.002 Å
b	19.427 ± 0.003 Å
c	12.822 ± 0.002 Å
α	90°
β	119.741 ± 0.004°
γ	90°
Cell volume	2773.6 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	4126165.cif