Crystallography Open Database

Information card for entry 7234535

Preview

Coordinates	7234535.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]- bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II) tetrakis-tetrafluoroborate hydrate (2/0.66) nitromethane solvate
Formula	C41 H40.32 B4 F16 Fe2 N25 O4.66
Calculated formula	C41 H39 B4 F16 Fe2 N25 O4.66
Title of publication	An iron(ii) coordination polymer of a triazolyl tris-heterocycle showing a spin state conversion triggered by loss of lattice solvent
Authors of publication	Galadzhun, Iurii; Capel Berdiell, Izar; Shahid, Namrah; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	42
Pages of publication	6330
a	19.901 ± 0.0005 Å
b	15.9683 ± 0.0004 Å
c	18.7282 ± 0.0006 Å
α	90°
β	99.397 ± 0.003°
γ	90°
Cell volume	5871.7 ± 0.3 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	7
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	0.0899
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2363
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223554 (current)	2019-11-07	cif/ Updating files of 7234530, 7234531, 7234532, 7234533, 7234534, 7234535 Original log message: Adding full bibliography for 7234530--7234535.cif.	7234535.cif
219265	2019-10-11	cif/ Adding structures of 7234530, 7234531, 7234532, 7234533, 7234534, 7234535 via cif-deposit CGI script.	7234535.cif