Crystallography Open Database

Information card for entry 1570599

Preview

Coordinates	1570599.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(TMTACN)Fe(III)-(O)-Mn(III)poat](OTf)2
Formula	C54 H65 Cl3 F6 Fe Mn N7 O10 P3 S2
Calculated formula	C54 H65 Cl3 F6 Fe Mn N7 O10 P3 S2
SMILES	[Mn]1234O[Fe]567([O]=P(N4CC[N]3(CCNP(=[O]2)(c2ccccc2)c2ccccc2)CCN1P(=[O]6)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]1(C)CC[N]7(C)CC[N]5(C)CC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
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	16.7414 ± 0.0009 Å
b	14.8414 ± 0.0008 Å
c	26.8159 ± 0.0015 Å
α	90°
β	92.1641 ± 0.001°
γ	90°
Cell volume	6658.1 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	10
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	0.0459
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1570599.cif
288557	2023-12-28	cif/ Adding structures of 1570597, 1570598, 1570599 via cif-deposit CGI script.	1570599.cif