Crystallography Open Database

Information card for entry 7713878

Preview

Coordinates	7713878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H74 B4 F16 Fe3 N28
Calculated formula	C100 H74 B4 F16 Fe3 N28
Title of publication	Structural dynamics of a thermally silent triiron(II) spin crossover defect grid complex.
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 (Cambridge, England : 2003)
Year of publication	2023
a	14.14 ± 0.003 Å
b	14.58 ± 0.003 Å
c	24.69 ± 0.005 Å
α	90.68 ± 0.03°
β	95.85 ± 0.03°
γ	108.8 ± 0.03°
Cell volume	4788.1 ± 1.9 Å³
Cell temperature	240 K
Ambient diffraction temperature	240 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	0.0644
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.1951
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.6199 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
285957 (current)	2023-09-02	cif/ Adding structures of 7713855, 7713856, 7713857, 7713858, 7713859, 7713860, 7713861, 7713862, 7713863, 7713864, 7713865, 7713866, 7713867, 7713868, 7713869, 7713870, 7713871, 7713872, 7713873, 7713874, 7713875, 7713876, 7713877, 7713878, 7713879, 7713880, 7713881 via cif-deposit CGI script.	7713878.cif