Crystallography Open Database

Information card for entry 1514960

Preview

Coordinates	1514960.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2,6-bis(5-methylpyrazol-3-yl)pyridine]iron(II) ditetrafluoroborate dihydrate
Formula	C26 H30 B2 F8 Fe N10 O2
Calculated formula	C26 H30 B2 F8 Fe N10 O2
SMILES	c12cccc3[n]2[Fe]24([n]5c1cc(C)[nH]5)([n]1c3cc(C)[nH]1)[n]1c(cccc1c1cc(C)[nH][n]41)c1cc(C)[nH][n]21.O.[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-]
Title of publication	An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis
Authors of publication	Roberts, Thomas D.; Tuna, Floriana; Malkin, Tamsin L.; Kilner, Colin A.; Halcrow, Malcolm A.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	349
a	13.7494 ± 0.0019 Å
b	13.7494 ± 0.0019 Å
c	35.336 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6680.1 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514960.cif
110829	2014-04-20	cif/ Adding structures of 1514960, 1514961, 1514962, 1514963 via cif-deposit CGI script.	1514960.cif