Crystallography Open Database

Information card for entry 1570597

Preview

Coordinates	1570597.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(TMTACN)Fe(II)-(OH)-Mn(III)poat]OTf
Formula	C52 H64 F3 Fe Mn N7 O7 P3 S
Calculated formula	C52 H64 F3 Fe Mn N7 O7 P3 S
Title of publication	Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model biological heterobimetallic active sites.
Authors of publication	Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	2817 - 2826
a	14.8784 ± 0.0008 Å
b	17.2401 ± 0.0009 Å
c	21.4396 ± 0.0011 Å
α	90.821 ± 0.001°
β	90.355 ± 0.0009°
γ	98.1446 ± 0.0009°
Cell volume	5443.2 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290113 (current)	2024-03-04	cif/ Updating files of 1570597, 1570598, 1570599 Original log message: Adding full bibliography for 1570597--1570599.cif.	1570597.cif
288557	2023-12-28	cif/ Adding structures of 1570597, 1570598, 1570599 via cif-deposit CGI script.	1570597.cif