Crystallography Open Database

Information card for entry 7216071

Preview

Coordinates	7216071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H34 N10 Ni O9 S3
Calculated formula	C12 H34 N10 Ni O9 S3
SMILES	[Ni]123([S]=C(N[NH2]1)NCC)([S]=C(N[NH2]2)NCC)[S]=C(N[NH2]3)NCC.N(=O)(=O)[O-].[O-]C(=O)CC(=O)O.O.O
Title of publication	The structural influence of ligand coordination and hydrogen bonding capabilities in the crystal engineering of metal thiosemicarbazide compounds with malonate
Authors of publication	Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Teat, Simon J.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	64
Pages of publication	388
a	13.711 ± 0.002 Å
b	10.2151 ± 0.0015 Å
c	18.702 ± 0.003 Å
α	90°
β	96.868 ± 0.01°
γ	90°
Cell volume	2600.6 ± 0.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.6941 Å
Diffraction radiation type	synchrotron
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.	7216071.cif
114332	2014-05-23	cif/ Adding structures of 7216069, 7216070, 7216071, 7216072, 7216073 via cif-deposit CGI script.	7216071.cif