Crystallography Open Database

Information card for entry 4327584

Preview

Coordinates	4327584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 B2 F8 Fe N12
Calculated formula	C32 H44 B2 F8 Fe N12
SMILES	[B](F)(F)(F)[F-].c1c(C)[n]2[Fe]345([n]6c(cc(C)n6C(n2c1C)n1c(cc(C)[n]41)C)C)[n]1c(cc(C)n1C(n1c(cc(C)[n]31)C)n1c(cc(C)[n]51)C)C.[B](F)(F)(F)[F-]
Title of publication	Variable-Temperature X-ray Structural Investigation of {Fe[HC(3,5-Me2pz)3]2}(BF4)2 (pz = Pyrazolyl Ring): Observation of a Thermally Induced Spin State Change from All High Spin to an Equal High Spin-Low Spin Mixture, Concomitant with the Onset of Nonmerohedral Twinning
Authors of publication	Daniel L. Reger; Christine A. Little; Victor G. Young; Maren Pink
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2870 - 2874
a	20.354 ± 0.003 Å
b	10.3418 ± 0.0014 Å
c	19.671 ± 0.003 Å
α	90°
β	111.087 ± 0.002°
γ	90°
Cell volume	3863.4 ± 1 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 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	0.0619
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
179378 (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 4/32/75.	4327584.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327584.cif
61406	2012-07-04	cif/ Adding structures of 4327584 via cif-deposit CGI script.	4327584.cif