Crystallography Open Database

Information card for entry 7247749

Preview

Coordinates	7247749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H60 Mn5 N12 O21 S5
Calculated formula	C69 H60 Mn5 N12 O21 S5
Title of publication	Assembly of MnIII ions into di-, tetra-, deca-nuclear coordination complexes, zero- to three-dimensional molecular frameworks: molecular spin flop to and short-range bulk magnetic spin flop ordering
Authors of publication	Kumar, Jayasree; Tarannum, Ibtesham; Zheng, Yan-Zhen; Singh, Saurabh Kumar; Mondal, Kartik Chandra
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	80 - 99
a	9.888 ± 0.004 Å
b	20.717 ± 0.009 Å
c	21.011 ± 0.009 Å
α	71.075 ± 0.007°
β	77.324 ± 0.008°
γ	80.532 ± 0.007°
Cell volume	3952 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1419
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2551
Weighted residual factors for all reflections included in the refinement	0.2944
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
289435 (current)	2024-02-04	cif/ Updating files of 7247746, 7247747, 7247748, 7247749 Original log message: Adding full bibliography for 7247746--7247749.cif.	7247749.cif
287658	2023-11-17	cif/ Adding structures of 7247746, 7247747, 7247748, 7247749 via cif-deposit CGI script.	7247749.cif