Crystallography Open Database

Information card for entry 7234343

Preview

Coordinates	7234343.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CoII(DHDT)2(NCS)2]
Formula	C76 H120 Co N18 S2
Calculated formula	C76 H120 Co N18 S2
SMILES	[Co]12(N=C=S)(N=C=S)([n]3ccccc3N(c3[n]1cccc3)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC)[n]1ccccc1N(c1[n]2cccc1)c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCCCC)CCCCCC
Title of publication	2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and their mononuclear-M(ii) spin crossover complexes
Authors of publication	Hayley S. Scott; Boujemaa Moubaraki; Nicolas Paradis; Guillaume Chastanet; Jean-Francois Letard; Stuart R. Batten; Keith S. Murray
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7845 - 7857
a	8.928 ± 0.0018 Å
b	27.219 ± 0.005 Å
c	32.757 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	7960 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219064 (current)	2019-10-03	cif/ Adding structures of 7234336, 7234337, 7234338, 7234339, 7234340, 7234341, 7234342, 7234343, 7234344 via cif-deposit CGI script.	7234343.cif