Crystallography Open Database

Information card for entry 1565486

Preview

Coordinates	1565486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H88 Br4 Mn4 N2 O20 P4
Calculated formula	C74 H80 Br4 Mn4 N2 O20 P4
SMILES	N1=P(c2ccccc2)(O[Mn]23([OH]C)([O]=P1(c1ccccc1)c1ccccc1)[O]1(C)[Mn]45(Oc6c(C(OC)=[O]35)cc(cc6Br)Br)([O]3(C)[Mn]5([O]=P(N=P(O5)(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)([OH]C)([O]4C)[O]4=C(c5cc(cc(c5O[Mn]134([O]2C)[OH]C)Br)Br)OC)[OH]C)c1ccccc1.CO.CO
Title of publication	Syntheses, molecular structures, and spectroscopic properties of manganese(II)/(III) complexes with tetraphenylimidodiphosphinato and bi-pyridine or salicylaldehyde ligands
Authors of publication	Qian, Zhe; Zhang, Ying; Jia, Ai-Quan; Shi, Hua-Tian; Zhang, Qian-Feng
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	502
Pages of publication	119298
a	10.76 ± 0.02 Å
b	12.12 ± 0.02 Å
c	17.66 ± 0.03 Å
α	99.48 ± 0.03°
β	98.95 ± 0.03°
γ	104.57 ± 0.03°
Cell volume	2151 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2799
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.2606
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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
270982 (current)	2021-12-02	cif/ Adding structures of 1565486 via cif-deposit CGI script.	1565486.cif