Crystallography Open Database

Information card for entry 4309939

Preview

Coordinates	4309939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 N4 Ni3 O12
Calculated formula	C44 H28 N4 Ni3 O12
Title of publication	Influence of the Reaction Temperature and pH on the Coordination Modes of the 1,4-Benzenedicarboxylate (BDC) Ligand: A Case Study of the NiII(BDC)/2,2'-Bipyridine System
Authors of publication	Yong Bok Go; Xiqu Wang; Ekaterina V. Anokhina; Allan J. Jacobson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8265 - 8271
a	9.6254 ± 0.0018 Å
b	17.98 ± 0.003 Å
c	25.131 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4349.3 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.059
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309939.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309939.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309939.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309939.cif