Crystallography Open Database

Information card for entry 1559159

Preview

Coordinates	1559159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.5 H12 Fe N10 O0.5 Pd
Calculated formula	C12.5 H12 Fe N10 O0.375 Pd
Title of publication	Reversible guest-induced gate-opening with multiplex spin crossover responses in two-dimensional Hofmann Clathrates
Authors of publication	Turo-Cortés, Rubén; Bartual-Murgui, Carlos; Castells-Gil, Javier; Muñoz, Carmen; Martí-Gastaldo, Carlos; Real Cabezos, José Antonio A
Journal of publication	Chemical Science
Year of publication	2020
a	14.9105 ± 0.0014 Å
b	32.0213 ± 0.0019 Å
c	7.161 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3419 ± 0.4 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1465
Residual factor for significantly intense reflections	0.1088
Weighted residual factors for significantly intense reflections	0.2488
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
256637 (current)	2020-09-23	cif/ Adding structures of 1559150, 1559151, 1559152, 1559153, 1559154, 1559155, 1559156, 1559157, 1559158, 1559159, 1559160, 1559161, 1559162, 1559163, 1559164, 1559165 via cif-deposit CGI script.	1559159.cif