Crystallography Open Database

Information card for entry 7037989

Preview

Coordinates	7037989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H82 N6 O2 Sm
Calculated formula	C54 H82 N6 O2 Sm
SMILES	[Sm]1234(Oc5c(C(C)(C)C)cc(cc5CN5CCN(CCC[N]3(Cc3cc(cc(C(C)(C)C)c3O1)C(C)(C)C)CC[N]4(C)CCC5)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C)C
Title of publication	A novel samarium(ii) complex bearing a dianionic bis(phenolate) cyclam ligand: synthesis, structure and electron-transfer reactions.
Authors of publication	Maria, Leonor; Soares, Marina; Santos, Isabel C.; Sousa, Vânia R; Mora, Elsa; Marçalo, Joaquim; Luzyanin, Konstantin V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	9
Pages of publication	3778 - 3790
a	17.906 ± 0.005 Å
b	14.892 ± 0.005 Å
c	21.375 ± 0.005 Å
α	90 ± 0.005°
β	104.623 ± 0.005°
γ	90 ± 0.005°
Cell volume	5515 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2004
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177865 (current)	2016-03-05	cif/ Updating files of 7037985, 7037986, 7037987, 7037988, 7037989 Original log message: Adding full bibliography for 7037985--7037989.cif.	7037989.cif
174484	2016-01-15	cif/ Adding structures of 7037985, 7037986, 7037987, 7037988, 7037989 via cif-deposit CGI script.	7037989.cif