Crystallography Open Database

Information card for entry 4122101

Preview

Coordinates	4122101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H45 Cl3 Mo N P2
Calculated formula	C24 H45 Cl3 Mo N P2
SMILES	[Mo]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)C)C[P]1(C(C)(C)C)C(C)(C)C
Title of publication	Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
Authors of publication	Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Kamaru, Nobuaki; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	27
Pages of publication	9719 - 9731
a	13.2161 ± 0.0006 Å
b	14.3784 ± 0.0008 Å
c	15.8066 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3003.7 ± 0.3 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122101.cif
121270	2014-08-05	cif/ Updating files of 4122097, 4122098, 4122099, 4122100, 4122101 Original log message: Adding full bibliography for 4122097--4122101.cif.	4122101.cif
118071	2014-06-26	cif/ Adding structures of 4122097, 4122098, 4122099, 4122100, 4122101 via cif-deposit CGI script.	4122101.cif