Crystallography Open Database

Information card for entry 1571752

Preview

Coordinates	1571752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C195 H152 F15.66 Fe2 I2.17 N36 O6 P2.61
Calculated formula	C180 H120 F15.6636 Fe2 I2.1682 N36 O P2.6106
Title of publication	Engineered π⋯π interactions favour supramolecular dimers X@[FeL<sub>3</sub>]<sub>2</sub> (X = Cl, Br, I): solid state and solution structure.
Authors of publication	Risa, Arnau; Barrios, Leoní A; Diego, Rosa; Roubeau, Olivier; Aleshin, Dmitry Y.; Nelyubina, Yulia; Novikov, Valentin; Teat, Simon J.; Ribas-Ariño, Jordi; Aromí, Guillem
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9047 - 9053
a	26.532 ± 0.003 Å
b	26.532 ± 0.003 Å
c	26.532 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	18677 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.72932 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292851 (current)	2024-07-05	cif/ Updating files of 1571750, 1571751, 1571752 Original log message: Adding full bibliography for 1571750--1571752.cif.	1571752.cif
292135	2024-06-01	cif/ Adding structures of 1571750, 1571751, 1571752 via cif-deposit CGI script.	1571752.cif