Crystallography Open Database

Information card for entry 7706373

Preview

Coordinates	7706373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H66 Fe3 N42 O18 Pd3
Calculated formula	C78 H62 Fe3 N42 O18 Pd3
Title of publication	Dual-supramolecular contacts induce extreme Hofmann framework distortion and multi-stepped spin-crossover.
Authors of publication	Ahmed, Manan; Brand, Helen E. A.; Peterson, Vanessa K.; Clegg, Jack K.; Kepert, Cameron J.; Price, Jason R.; Powell, Benjamin J.; Neville, Suzanne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	4
Pages of publication	1434 - 1442
a	10.1602 ± 0.0009 Å
b	15.7199 ± 0.0015 Å
c	15.9084 ± 0.0014 Å
α	110.052 ± 0.003°
β	106.996 ± 0.003°
γ	93.533 ± 0.004°
Cell volume	2245.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0996
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261662 (current)	2021-02-05	cif/ Updating files of 7706372, 7706373, 7706374 Original log message: Adding full bibliography for 7706372--7706374.cif.	7706373.cif
260930	2021-01-14	cif/ Adding structures of 7706372, 7706373, 7706374 via cif-deposit CGI script.	7706373.cif