Crystallography Open Database

Information card for entry 1573979

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Coordinates	1573979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129 H109 B2 Mn N6 O1.5
Calculated formula	C120 H88 B2 Mn N6
Title of publication	Thermal- and light-induced valence tautomerism with a concerted spin transition in an iron tris(diimine) complex.
Authors of publication	Janetzki, Jett T.; Brown, Dominic S.; Daumann, Florian; Ismail, I. Haseena; Gable, Robert W.; Hay, Moya A.; Mulder, Roger J.; Starikova, Alyona A.; Weber, Birgit; Giansiracusa, Marcus J.; Boskovic, Colette
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	14
Pages of publication	5857 - 5871
a	17.0314 ± 0.0002 Å
b	17.0463 ± 0.0003 Å
c	21.0901 ± 0.0002 Å
α	80.916 ± 0.001°
β	69.604 ± 0.001°
γ	60.143 ± 0.002°
Cell volume	4976.4 ± 0.16 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 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	0.0488
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
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
298833 (current)	2025-04-05	cif/ Updating files of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 Original log message: Adding full bibliography for 1573969--1573979.cif.	1573979.cif
297839	2025-02-25	cif/ Adding structures of 1573969, 1573970, 1573971, 1573972, 1573973, 1573974, 1573975, 1573976, 1573977, 1573978, 1573979 via cif-deposit CGI script.	1573979.cif