Crystallography Open Database

Information card for entry 7018086

Preview

Coordinates	7018086.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-((Fe(ii))2(NCS)4(DCrCr5)2)
Chemical name	cis-[(Fe(II))2(NCS)4(DCrCr5)2]
Formula	C70 H72 Fe2 N24 O8 S4
Calculated formula	C70 H56 Fe2 N24 O8 S4
Title of publication	Spin crossover in polymeric and heterometallic Fe(II) species containing polytopic dipyridylamino-substituted-triazine ligands.
Authors of publication	Ross, Tamsyn M.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	9
Pages of publication	2571 - 2581
a	14.83 ± 0.01 Å
b	14.78 ± 0.01 Å
c	16.483 ± 0.008 Å
α	90°
β	94.52 ± 0.04°
γ	90°
Cell volume	3602 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1862
Residual factor for significantly intense reflections	0.1102
Weighted residual factors for significantly intense reflections	0.2933
Weighted residual factors for all reflections included in the refinement	0.3425
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179884 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/80.	7018086.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018086.cif
37610	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018083, 7018084, 7018085, 7018086 via cif-deposit CGI script.	7018086.cif