Crystallography Open Database

Information card for entry 4313922

Preview

Coordinates	4313922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 B2 F8 Fe N12
Calculated formula	C33 H24 B2 F8 Fe N12
SMILES	[Fe]123([n]4nn5c(c4c4[n]1cccc4)cccc5)([n]1nn4c(c1c1[n]2cccc1)cccc4)[n]1ccccc1c1[n]3nn2c1cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Spin Crossover Behavior in the Iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine System: X-ray Structure, Calorimetric, Magnetic, and Photomagnetic Studies
Authors of publication	Virginie Niel; Ana B. Gaspar; M. Carmen Muñoz; Belén Abarca; Rafael Ballesteros; José Antonio Real
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4782 - 4788
a	11.468 ± 0.0006 Å
b	27.449 ± 0.002 Å
c	12.451 ± 0.0008 Å
α	90°
β	108.86 ± 0.005°
γ	90°
Cell volume	3709 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.2521
Weighted residual factors for all reflections included in the refinement	0.2808
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179207 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39.	4313922.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313922.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313922.cif
6994	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313922 via cif-deposit CGI script.	4313922.cif