Crystallography Open Database

Information card for entry 7028487

Preview

Coordinates	7028487.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine] iron(II) ditetrafluoroborate hydrate
Formula	C30 H30.22 B2 F8 Fe N10 O1.11
Calculated formula	C30 H30 B2 F8 Fe N10 O0.105
Title of publication	Unprecedented bistability domain and interplay between spin crossover and polymorphism in a mononuclear iron(ii) complex.
Authors of publication	Bushuev, Mark B.; Daletsky, Vasiliy A.; Pishchur, Denis P.; Gatilov, Yuri V.; Korolkov, Ilya V.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	3906 - 3910
a	12.035 ± 0.002 Å
b	19.525 ± 0.004 Å
c	15.481 ± 0.002 Å
α	90°
β	108.034 ± 0.012°
γ	90°
Cell volume	3459.1 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1964
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028487.cif
105339	2014-03-12	cif/ Adding structures of 7028487 via cif-deposit CGI script.	7028487.cif