Crystallography Open Database

Information card for entry 7240265

Preview

Coordinates	7240265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H27 Cd Mn2 N5 O10
Calculated formula	C44 H27 Cd Mn2 N5 O10
SMILES	[Cd]1234([O]=C([c]56[Mn]789([cH]5[cH]7[cH]8[cH]69)(C#[O])(C#[O])C#[O])O1)(OC(=[O]2)[c]12[cH]5[Mn]671([cH]2[cH]6[cH]57)(C#[O])(C#[O])C#[O])([n]1cccc2ccc5ccc[n]3c5c12)[n]1cccc2ccc3ccc[n]4c3c12.N#CC
Title of publication	Step-by-step: Uncommon SCSC transformation accompanied by stepwise change in binding of particular ligand within mononuclear complex upon stepwise desolvation
Authors of publication	Gavrikov, Andrey Vyacheslavovich; Ilyukhin, Andrey; Koroteev, Pavel Sergeevich
Journal of publication	CrystEngComm
Year of publication	2020
a	11.1656 ± 0.0012 Å
b	12.1921 ± 0.0014 Å
c	15.7403 ± 0.0018 Å
α	79.978 ± 0.003°
β	73.141 ± 0.003°
γ	74.814 ± 0.003°
Cell volume	1967.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1333
Residual factor for significantly intense reflections	0.1061
Weighted residual factors for significantly intense reflections	0.2994
Weighted residual factors for all reflections included in the refinement	0.3225
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
250429 (current)	2020-04-07	cif/ Adding structures of 7240263, 7240264, 7240265 via cif-deposit CGI script.	7240265.cif