Crystallography Open Database

Information card for entry 7717558

Preview

Coordinates	7717558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 B F4 Fe N6 O4
Calculated formula	C36 H28 B F4 Fe N6 O4
Title of publication	Two-step spin transition around room temperature in a Fe<sup>III</sup> complex.
Authors of publication	Wu, Jianfeng; Li, Mengtao; Yang, Qianqian; Zhang, Baoliang; Tang, Jinkui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	3
Pages of publication	1231 - 1238
a	9.7833 ± 0.0015 Å
b	11.9474 ± 0.0018 Å
c	15.724 ± 0.002 Å
α	109.494 ± 0.004°
β	105.229 ± 0.004°
γ	92.47 ± 0.004°
Cell volume	1654.3 ± 0.4 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298933 (current)	2025-04-05	cif/ Updating files of 7717555, 7717556, 7717557, 7717558, 7717559, 7717560, 7717561, 7717562 Original log message: Adding full bibliography for 7717555--7717562.cif.	7717558.cif
296075	2024-11-23	cif/ Adding structures of 7717555, 7717556, 7717557, 7717558, 7717559, 7717560, 7717561, 7717562 via cif-deposit CGI script.	7717558.cif