Crystallography Open Database

Information card for entry 7216040

Preview

Coordinates	7216040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 Cl2 N12 Ni O2
Calculated formula	C42 H34 Cl2 N12 Ni O2
SMILES	c12ccccc1[nH]c1[n]2[Ni]23([n]4c5ccccc5[nH]c4c4[nH]c5ccccc5[n]24)([n]2c1[nH]c1ccccc21)[n]1c2ccccc2[nH]c1c1[n]3c2ccccc2[nH]1.O.[Cl-].[Cl-].O
Title of publication	Guest dependent dielectric properties of nickel(ii)-based supramolecular networks
Authors of publication	Mendiratta, Shruti; Usman, Muhammad; Luo, Tzuoo-Tsair; Lee, Shang-Fan; Lin, Ying-Chih; Lu, Kuang-Lieh
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	28
Pages of publication	6309
a	12.2568 ± 0.0002 Å
b	15.712 ± 0.0003 Å
c	20.7876 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4003.25 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P n a b
Hall space group symbol	-P 2bc 2n
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
180491 (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 7/21/60.	7216040.cif
119428	2014-07-07	cif/ Updating files of 7216039, 7216040 Original log message: Adding full bibliography for 7216039--7216040.cif.	7216040.cif
114133	2014-05-22	cif/ Adding structures of 7216039, 7216040 via cif-deposit CGI script.	7216040.cif