Crystallography Open Database

Information card for entry 7713879

Preview

Coordinates	7713879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H71 B4 F16 Fe3 N28
Calculated formula	C100 H71 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	14.21 ± 0.003 Å
b	14.61 ± 0.003 Å
c	24.81 ± 0.005 Å
α	90.52 ± 0.03°
β	95.69 ± 0.03°
γ	109.04 ± 0.03°
Cell volume	4840 ± 2 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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	0.0707
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7713879.cif