Crystallography Open Database

Information card for entry 7210401

Preview

Coordinates	7210401.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Mn2(tpa)2(fumarate)2].8H2O
Formula	C44 H56 Mn2 N8 O16
Calculated formula	C44 H52 Mn2 N8 O16
SMILES	C1c2cccc[n]2[Mn]234([n]5c(C[N]12Cc1[n]3cccc1)cccc5)OC(=O)C=CC(=O)O[Mn]123([n]5c(C[N]1(Cc1cccc[n]31)Cc1[n]2cccc1)cccc5)OC(=O)C=CC(=O)O4.O.O.O.O.O.O.O.O
Title of publication	Structural diversity of the encapsulated water clusters in the 3D supramolecular assemblies: a cyclic quasi-planar hexamer of water constructed through strong hydrogen bonding interactions
Authors of publication	Khullar, Sadhika; Mandal, Sanjay K.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6652
a	20.877 ± 0.005 Å
b	14.366 ± 0.003 Å
c	16.576 ± 0.004 Å
α	90°
β	106.014 ± 0.003°
γ	90°
Cell volume	4778.5 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210401.cif
87616	2013-08-27	cif/ Adding structures of 7210400, 7210401, 7210402 via cif-deposit CGI script.	7210401.cif