Crystallography Open Database

Information card for entry 4345218

Preview

Coordinates	4345218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H82 Cl2 Mn3 N4 O28
Calculated formula	C48 H78 Cl2 Mn3 N4 O28
SMILES	c12c(cc(cc1C=[N]1C(C)(C[O]3[Mn]41(O2)([O]=C(O[Mn]123([O]=C(O4)C)[O]3CC([N]4=Cc5c(c(cc(c5)C)/C=[NH+]/C(CO)(C)C)O[Mn]34([O]=C(O1)C)(OC(=[O]2)C)[OH]C)(C)C)C)[OH]C)C)C)/C=[NH+]/C(CO)(C)C.[O-]Cl(=O)(=O)=O.CO.CO.[O-]Cl(=O)(=O)=O.CO.CO
Title of publication	Dangling and Hydrolyzed Ligand Arms in [Mn3] and [Mn6] Coordination Assemblies: Synthesis, Characterization, and Functional Activity.
Authors of publication	Chattopadhyay, Krishna; Craig, Gavin A.; Heras Ojea, María José; Pait, Moumita; Kundu, Animesh; Lee, Junseong; Murrie, Mark; Frontera, Antonio; Ray, Debashis
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	5
Pages of publication	2639 - 2652
a	8.851 ± 0.0004 Å
b	10.3334 ± 0.0005 Å
c	19.2498 ± 0.0009 Å
α	81.205 ± 0.004°
β	77.339 ± 0.002°
γ	74.885 ± 0.003°
Cell volume	1649.78 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.799
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
194795 (current)	2017-04-04	cif/ Updating files of 4345217, 4345218 Original log message: Adding full bibliography for 4345217--4345218.cif.	4345218.cif
192174	2017-02-16	cif/ Adding structures of 4345218 via cif-deposit CGI script.	4345218.cif