Crystallography Open Database

Information card for entry 4511563

Preview

Coordinates	4511563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H43 Mn2 N5 O16
Calculated formula	C50 H43 Mn2 N5 O16
SMILES	[Mn]12([n]3c(C(=O)O1)ccc1ccccc31)([n]1c(C(=O)O2)ccc2ccccc12)([OH2])[OH2].[Mn]12([n]3c(C(=O)O1)ccc1ccccc31)([n]1c(C(=O)O2)ccc2ccccc12)([OH2])[OH2].n1c(C(=O)O)ccc2c1cccc2.O.O
Title of publication	Crystal Structure and Characterization of Manganese(II) Carboxylates: 3D Metal−Organic Frameworks
Authors of publication	Dobrzyńska, Danuta; Jerzykiewicz, Lucjan B.; Jezierska, Julia; Duczmal, Marek
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1945
a	12.6912 ± 0.0018 Å
b	13.367 ± 0.003 Å
c	16.295 ± 0.003 Å
α	97 ± 0.02°
β	102.73 ± 0.013°
γ	117.685 ± 0.015°
Cell volume	2305.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511563.cif
119744	2014-07-08	cif/ Adding structures of 4511563 via cif-deposit CGI script.	4511563.cif