Crystallography Open Database

Information card for entry 7706386

Preview

Coordinates	7706386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Fe K4 N6 O3
Calculated formula	C6 H6 Fe K4 N6 O3
Title of publication	Theoretical investigation of tetrahedral distortion of four-coordinate iron(II) centres in FePd(CN)<sub>4</sub>.
Authors of publication	Fujii, Susumu; Ohtani, Ryo; Kuwabara, Akihide
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	6
Pages of publication	1990 - 1994
a	9.394 ± 0.0004 Å
b	16.8754 ± 0.0008 Å
c	9.3975 ± 0.0004 Å
α	90°
β	90.01 ± 0.001°
γ	90°
Cell volume	1489.76 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0475
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
262645 (current)	2021-03-05	cif/ Updating files of 7706383, 7706384, 7706385, 7706386, 7706387, 7706388, 7706389 Original log message: Adding full bibliography for 7706383--7706389.cif.	7706386.cif
260934	2021-01-14	cif/ Adding structures of 7706383, 7706384, 7706385, 7706386, 7706387, 7706388, 7706389 via cif-deposit CGI script.	7706386.cif