Crystallography Open Database

Information card for entry 7704693

Preview

Coordinates	7704693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H66 Cl2 Fe N20 O8
Calculated formula	C40 H66 Cl2 Fe N20 O8
Title of publication	Two ways of spin crossover in an iron(ii) coordination polymer associated with conformational changes of a bridging ligand.
Authors of publication	Książek, Maria; Weselski, Marek; Dreczko, Agnieszka; Maliuzhenko, Vladyslav; Kaźmierczak, Marcin; Tołoczko, Aleksandra; Kusz, Joachim; Bronisz, Robert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	28
Pages of publication	9811 - 9819
a	12.6332 ± 0.0005 Å
b	12.6307 ± 0.0005 Å
c	20.0943 ± 0.0008 Å
α	76.144 ± 0.004°
β	75.831 ± 0.004°
γ	83.005 ± 0.003°
Cell volume	3011.6 ± 0.2 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.1381
Residual factor for significantly intense reflections	0.1165
Weighted residual factors for significantly intense reflections	0.3002
Weighted residual factors for all reflections included in the refinement	0.3295
Goodness-of-fit parameter for all reflections included in the refinement	1.227
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
254962 (current)	2020-08-06	cif/ Updating files of 7704692, 7704693, 7704694, 7704695, 7704696, 7704697, 7704698, 7704699 Original log message: Adding full bibliography for 7704692--7704699.cif.	7704693.cif
253432	2020-06-25	cif/ Adding structures of 7704692, 7704693, 7704694, 7704695, 7704696, 7704697, 7704698, 7704699 via cif-deposit CGI script.	7704693.cif