Crystallography Open Database

Information card for entry 7126790

Preview

Coordinates	7126790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104.5 H76.5 B4 F16 Fe2 N16 O6.5 S6
Calculated formula	C104.5 H76.5 B4 F16 Fe2 N16 O6.5 S6
Title of publication	A large dinuclear Fe(ii) triple helicate demonstrating a two-step spin crossover.
Authors of publication	Howard-Smith, Kyle J; Craze, Alexander R.; Zenno, Hikaru; Yagyu, Junya; Hayami, Shinya; Li, Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	62
Pages of publication	8838 - 8841
a	19.637 ± 0.004 Å
b	27.707 ± 0.006 Å
c	19.921 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10839 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
256004 (current)	2020-09-06	cif/ Updating files of 7126790, 7126791, 7126792, 7126793 Original log message: Adding full bibliography for 7126790--7126793.cif.	7126790.cif
253583	2020-07-01	cif/ Adding structures of 7126790, 7126791, 7126792, 7126793 via cif-deposit CGI script.	7126790.cif