Crystallography Open Database

Information card for entry 7226543

Preview

Coordinates	7226543.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Mn2(4-Apha)4(H2O)2].2H2O
Formula	C28 H36 Mn2 N8 O12
Calculated formula	C28 H36 Mn2 N8 O12
SMILES	c1(ccc(cc1)N)C1NO[Mn]23([O]=1)([OH2])[O]=C(c1ccc(N)cc1)N[O]2[Mn]12([O]=C(c4ccc(cc4)N)NO1)([O]=C(c1ccc(N)cc1)N[O]32)[OH2].O.O
Title of publication	Temperature-induced single-crystal-to-single-crystal transformation of a binuclear Mn(II) complex into a 1D chain polymer
Authors of publication	Jiang, Peng; Peng, Fen; Chen, Yanmei
Journal of publication	RSC Adv.
Year of publication	2016
a	10.5089 ± 0.0011 Å
b	7.7759 ± 0.0008 Å
c	20.04 ± 0.002 Å
α	90°
β	93.658 ± 0.002°
γ	90°
Cell volume	1634.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0356
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
186559 (current)	2016-09-14	cif/ Adding structures of 7226543, 7226544 via cif-deposit CGI script.	7226543.cif