Crystallography Open Database

Information card for entry 1574200

Preview

Coordinates	1574200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H60 Cl3 Mo O0.5 P2 S
Calculated formula	C37 H60 Cl2.9985 Mo0.9995 O0.5 P2 S
Title of publication	Dinitrogen reduction to ammonia with a pincer-Mo complex: new insights into the mechanism of nitride-to-ammonia conversion
Authors of publication	Mandal, Souvik; Zhou, Xiaoguang; Bruch, Quinton J.; Allen, Rachel N.; Giordano, Laurence W.; Walker, Nicholas J. I.; Emge, Thomas J.; Hasanayn, Faraj; Miller, Alexander J. M.; Malakar, Santanu; Goldman, Alan S.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7347 - 7365
a	37.379 ± 0.003 Å
b	11.6548 ± 0.0011 Å
c	37.069 ± 0.003 Å
α	90°
β	90.266 ± 0.003°
γ	90°
Cell volume	16149 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.1393
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
300583 (current)	2025-07-06	cif/ Updating files of 1574195, 1574196, 1574197, 1574198, 1574199, 1574200 Original log message: Adding full bibliography for 1574195--1574200.cif.	1574200.cif
298543	2025-03-21	cif/ Adding structures of 1574195, 1574196, 1574197, 1574198, 1574199, 1574200 via cif-deposit CGI script.	1574200.cif