Crystallography Open Database

Information card for entry 4123604

Preview

Coordinates	4123604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 F6 Fe N4 O7 Sb
Calculated formula	C60 H60 F6 Fe N4 O7 Sb
Title of publication	Nitrogen Oxide Atom-Transfer Redox Chemistry; Mechanism of NO(g) to Nitrite Conversion Utilizing μ-oxo Heme-Fe(III)-O-Cu(II)(L) Constructs.
Authors of publication	Hematian, Shabnam; Kenkel, Isabell; Shubina, Tatyana E.; Dürr, Maximilian; Liu, Jeffrey J.; Siegler, Maxime A.; Ivanovic-Burmazovic, Ivana; Karlin, Kenneth D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6602 - 6615
a	11.0724 ± 0.0003 Å
b	11.5867 ± 0.0003 Å
c	12.3676 ± 0.0004 Å
α	110.731 ± 0.003°
β	105.499 ± 0.003°
γ	99.599 ± 0.002°
Cell volume	1368.53 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138214 (current)	2015-06-05	cif/ Updating files of 4123603, 4123604, 4123605 Original log message: Adding full bibliography for 4123603--4123605.cif.	4123604.cif
136530	2015-05-15	cif/ Adding structures of 4123604 via cif-deposit CGI script.	4123604.cif