Crystallography Open Database

Information card for entry 1508154

Preview

Coordinates	1508154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H100 Mo2 N4 O4 P4
Calculated formula	C56 H100 Mo2 N4 O4 P4
SMILES	[Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)([N]#[N][Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C#[O])C#[O])(C#[O])C#[O].CCCCCC
Title of publication	A molybdenum complex bearing PNP-type pincer ligands leads to the catalytic reduction of dinitrogen into ammonia.
Authors of publication	Arashiba, Kazuya; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	2
Pages of publication	120 - 125
a	36.1127 ± 0.0007 Å
b	36.1127 ± 0.0007 Å
c	24.6029 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	27786.7 ± 0.9 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508154.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508154.cif
62700	2012-07-09	cif/ Adding structures of 1508154 via cif-deposit CGI script.	1508154.cif