Crystallography Open Database

Information card for entry 8000121

Preview

Coordinates	8000121.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-bis(N-4(4-pyridyl)benzoic acid)nickel(II) -bis(μ-thiocyanato-N,N',S,S').1/2(dibenz[a,h]anthracene)
Formula	C37 H25 N4 Ni O4 S2
Calculated formula	C37 H25 N4 Ni O4 S2
Title of publication	4-(4-Pyridyl)benzoic Acid (PybenH) Dimer: An Efficient and Reasonable Design for a Long Linear Bidentate Building Block Employed in Metal‒Organic Coordination Framework
Authors of publication	Sekiya, Ryo; Nishikiori, Shin-ichi; Ogura, Katsuyuki
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	6
Pages of publication	614
a	8.23 ± 0.002 Å
b	11.155 ± 0.003 Å
c	24.355 ± 0.005 Å
α	90.471 ± 0.011°
β	48.223 ± 0.011°
γ	74.567 ± 0.008°
Cell volume	1552.9 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000121.cif
94269	2014-01-22	cif/ Adding structures of 8000121 via cif-deposit CGI script.	8000121.cif