Crystallography Open Database

Information card for entry 1570557

Preview

Coordinates	1570557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H94 Fe2 N4 O3 Zn2
Calculated formula	C71 H94 Fe2 N4 O3 Zn2
SMILES	[Zn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Fe]1234([cH]5[cH]1[cH]4[cH]3[cH]25)(C#[O])C#[O].[Zn]123(N(c4c(C(C)C)cccc4C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)[Fe]1456([cH]7[cH]6[cH]1[cH]4[cH]57)(C#[O])([H]2)[H]3
Title of publication	Photochemical H<sub>2</sub> activation by an Zn-Fe heterometallic: a mechanistic investigation.
Authors of publication	Perez-Jimenez, Marina; Crimmin, Mark R.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1424 - 1430
a	10.6485 ± 0.0009 Å
b	15.0229 ± 0.001 Å
c	20.9423 ± 0.0012 Å
α	89.192 ± 0.005°
β	89.647 ± 0.006°
γ	84.943 ± 0.006°
Cell volume	3336.8 ± 0.4 Å³
Cell temperature	172.95 ± 0.1 K
Ambient diffraction temperature	172.95 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289407 (current)	2024-02-04	cif/ Updating files of 1570556, 1570557 Original log message: Adding full bibliography for 1570556--1570557.cif.	1570557.cif
288326	2023-12-15	cif/ Adding structures of 1570556, 1570557 via cif-deposit CGI script.	1570557.cif