Crystallography Open Database

Information card for entry 4305857

Preview

Coordinates	4305857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N6 Ni O2 S2
Calculated formula	C24 H32 N6 Ni O2 S2
SMILES	c12ccccc1C=[N](CCC[NH2+]C)[Ni]1(N=C=S)(O2)([N](=Cc2c(cccc2)O1)CCC[NH2+]C)N=C=S
Title of publication	Coordination-Driven Self-Assembly of a Novel Carbonato-Bridged Heteromolecular Neutral Nickel(II) Triangle by Atmospheric CO2 Fixation
Authors of publication	Pampa Mukherjee; Michael G. B. Drew; Marta Estrader; Ashutosh Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7784 - 7791
a	11.9536 ± 0.0015 Å
b	7.4582 ± 0.0008 Å
c	14.9241 ± 0.0008 Å
α	90°
β	97.414 ± 0.007°
γ	90°
Cell volume	1319.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1771
Residual factor for significantly intense reflections	0.113
Weighted residual factors for significantly intense reflections	0.3372
Weighted residual factors for all reflections included in the refinement	0.3746
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
179096 (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 4/30/58.	4305857.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305857.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305857.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305857.cif