Crystallography Open Database

Information card for entry 7210322

Preview

Coordinates	7210322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 Cr N11 O9
Calculated formula	C50 H36 Cr N11 O9
SMILES	[Cr]1(OC(=O)c2ccc(c[n]12)C(=O)[O-])(C#N)(C#N)(C#N)C#N.Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O
Title of publication	Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies
Authors of publication	Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6752
a	20.282 ± 0.001 Å
b	22.034 ± 0.001 Å
c	20.6546 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9230.4 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1754
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2255
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
180434 (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 7/21/03.	7210322.cif
87597	2013-08-27	cif/ Adding structures of 7210318, 7210319, 7210320, 7210321, 7210322 via cif-deposit CGI script.	7210322.cif