Crystallography Open Database

Information card for entry 4326594

Preview

Coordinates	4326594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 Cl24 Fe2 N12 S4
Calculated formula	C52 H40 Cl24 Fe2 N12 S4
Title of publication	Cooperative Spin Transition in the Two-Dimensional Coordination Polymer [Fe(4,4'-bipyridine)2(NCX)2].4CHCl3 (X = S, Se)
Authors of publication	Christopher J. Adams; M. Carmen Muñoz; Rachel E. Waddington; José Antonio Real
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10633 - 10642
a	22.681 ± 0.0008 Å
b	22.617 ± 0.0006 Å
c	17.292 ± 0.0007 Å
α	90°
β	117.757 ± 0.005°
γ	90°
Cell volume	7849.7 ± 0.6 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1241
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
179368 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/65.	4326594.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326594.cif
49368	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326594 via cif-deposit CGI script.	4326594.cif