Crystallography Open Database

Information card for entry 7216122

Preview

Coordinates	7216122.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(bpta)(H2O)2(adc)].2H2O
Formula	C20 H29 N3 Ni O8
Calculated formula	C20 H29 N3 Ni O8
SMILES	[Ni]12([N](Cc3[n]1cccc3)(Cc1[n]2cccc1)C(C)(C)C)([OH2])([OH2])OC(=O)C#CC(=O)[O-].O.O
Title of publication	Tuning the formation of dicarboxylate linker-assisted supramolecular 1D chains and squares of Ni(ii) using coordination and hydrogen bonds
Authors of publication	Khullar, Sadhika; Gupta, Vijay; Mandal, Sanjay K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	25
Pages of publication	5705
a	13.9083 ± 0.0006 Å
b	17.7966 ± 0.0007 Å
c	18.4094 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4556.7 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.065
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180492 (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 7/21/61.	7216122.cif
116164	2014-06-07	cif/ Updating files of 7216121, 7216122, 7216123, 7216124 Original log message: Adding full bibliography for 7216121--7216124.cif.	7216122.cif
114351	2014-05-23	cif/ Adding structures of 7216121, 7216122, 7216123, 7216124 via cif-deposit CGI script.	7216122.cif