Crystallography Open Database

Information card for entry 7715948

Preview

Coordinates	7715948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40.4 Cl2 Fe N13 O5.3
Calculated formula	C35.3 H35 Cl2 Fe N13 O3.3
Title of publication	Spin crossover of a Fe(II) mononuclear complex induced by intermolecular factors involving chloride and solvent ordering.
Authors of publication	Zhang, Kenneth; Wallis, Matthew J.; Craze, Alexander R.; Hayami, Shinya; Min, Hyunsung; Fanna, Daniel J.; Bhadbhade, Mohan M.; Tian, Ruoming; Marjo, Christopher E.; Lindoy, Leonard F.; Li, Feng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	34
Pages of publication	14144 - 14152
a	32.45 ± 0.007 Å
b	16.53 ± 0.003 Å
c	20.8 ± 0.004 Å
α	90°
β	129.57 ± 0.03°
γ	90°
Cell volume	8600 ± 5 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1772
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
294585 (current)	2024-09-06	cif/ Updating files of 7715944, 7715945, 7715946, 7715947, 7715948, 7715949 Original log message: Adding full bibliography for 7715944--7715949.cif.	7715948.cif
291484	2024-05-04	cif/ Adding structures of 7715944, 7715945, 7715946, 7715947, 7715948, 7715949 via cif-deposit CGI script.	7715948.cif