Crystallography Open Database

Information card for entry 4324306

Preview

Coordinates	4324306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Fe N10 O S2
Calculated formula	C30 H28 Fe N10 O S2
Title of publication	Temperature-Dependent in Situ Ligand Cyclization via C=C Coupling and Formation of a Spin-Crossover Iron(II) Coordination Polymer
Authors of publication	Feng-Lei Yang; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	911 - 917
a	29.549 ± 0.002 Å
b	12.5168 ± 0.0008 Å
c	18.6829 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6910 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179346 (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 4/32/43.	4324306.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324306.cif
41011	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324306 via cif-deposit CGI script.	4324306.cif