Crystallography Open Database

Information card for entry 7709897

Preview

Coordinates	7709897.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)
Chemical name	[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)
Formula	C100 H74 B4 F16 Fe2.9 N28
Calculated formula	C100 H74 B4 F16 Fe2.9 N28
Title of publication	Metal-to-metal communication during the spin state transition of a [2 × 2] Fe(ii) metallogrid at equilibrium and out-of-equilibrium conditions
Authors of publication	Velazquez-Garcia, Jose de Jesus; Basuroy, Krishnayan; Storozhuk, Darina; Wong, Joanne; Demeshko, Serhiy; Meyer, Franc; Henning, Robert; Techert, Simone
Journal of publication	Dalton Transactions
Year of publication	2022
a	14.0546 ± 0.0004 Å
b	14.5151 ± 0.0004 Å
c	24.3279 ± 0.0006 Å
α	91.319 ± 0.002°
β	96.17 ± 0.002°
γ	107.594 ± 0.002°
Cell volume	4695.4 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3918
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2979
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.83 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274148 (current)	2022-03-31	cif/ Adding structures of 7709882, 7709883, 7709884, 7709885, 7709886, 7709887, 7709888, 7709889, 7709890, 7709891, 7709892, 7709893, 7709894, 7709895, 7709896, 7709897, 7709898, 7709899 via cif-deposit CGI script.	7709897.cif