Crystallography Open Database

Information card for entry 7045632

Preview

Coordinates	7045632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H79 Fe K O7 P4
Calculated formula	C57 H69 Fe K O6 P4
Title of publication	Mono- and dinuclear tetraphosphabutadiene ferrate anions.
Authors of publication	Chakraborty, Uttam; Leitl, Julia; Mühldorf, Bernd; Bodensteiner, Michael; Pelties, Stefan; Wolf, Robert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	11
Pages of publication	3693 - 3697
a	17.36501 ± 0.00015 Å
b	16.04859 ± 0.00013 Å
c	22.20094 ± 0.00018 Å
α	90°
β	100.952 ± 0.0008°
γ	90°
Cell volume	6074.37 ± 0.09 Å³
Cell temperature	122.8 ± 0.1 K
Ambient diffraction temperature	122.8 ± 0.6 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
229996 (current)	2019-11-17	cif/ Updating files of 7045632, 7045633, 7045634 Original log message: Adding full bibliography for 7045632--7045634.cif.	7045632.cif
206416	2018-02-14	cif/ Adding structures of 7045632, 7045633, 7045634 via cif-deposit CGI script.	7045632.cif