Crystallography Open Database

Information card for entry 4310679

Preview

Coordinates	4310679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 Br4 Cr K Mn2 N10 O8
Calculated formula	C38 H28 Br4 Cr K Mn2 N10 O8
Title of publication	Raising the Spin-Reversal Barrier in Cyano-Bridged Single-Molecule Magnets: Linear MnIII2MIII(CN)6 (M = Cr, Fe) Species Incorporating [(5-Brsalen)Mn]+ Units
Authors of publication	Hye Jin Choi; Jennifer J. Sokol; Jeffrey R. Long
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1606 - 1608
a	10.82 ± 0.003 Å
b	14.054 ± 0.004 Å
c	15.32 ± 0.004 Å
α	90°
β	95.155 ± 0.004°
γ	90°
Cell volume	2320.2 ± 1.1 Å³
Cell temperature	154 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179145 (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 4/31/06.	4310679.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310679.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310679.cif
2167	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310679 via cif-deposit CGI script.	4310679.cif