Crystallography Open Database

Information card for entry 1549481

Preview

Coordinates	1549481.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(proptrz)2Pd(CN)4].2H2O
Formula	C26 H20 Fe N12 O2 Pd
Calculated formula	C26 H16 Fe N12 O2 Pd
Title of publication	Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal.
Authors of publication	Zenere, Katrina A.; Duyker, Samuel G.; Trzop, Elzbieta; Collet, Eric; Chan, Bun; Doheny, Patrick W.; Kepert, Cameron J.; Neville, Suzanne M.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	25
Pages of publication	5623 - 5629
a	7.2613 ± 0.0002 Å
b	7.6635 ± 0.0003 Å
c	13.5746 ± 0.0005 Å
α	95.988 ± 0.003°
β	98.931 ± 0.003°
γ	90.085 ± 0.003°
Cell volume	742.04 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0267
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228759 (current)	2019-11-17	cif/ Updating files of 1549481, 1549482, 1549483 Original log message: Adding full bibliography for 1549481--1549483.cif.	1549481.cif
208011	2018-05-29	cif/ Adding structures of 1549481, 1549482, 1549483 via cif-deposit CGI script.	1549481.cif