Crystallography Open Database

Information card for entry 7126791

Preview

Coordinates	7126791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102.22 H75.65 B4 F16 Fe2 N15 O6.25 S6
Calculated formula	C102.264 H73.676 B4 F16 Fe2 N15 O6.25 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	19.69 ± 0.004 Å
b	27.779 ± 0.006 Å
c	19.967 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10921 ± 4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0693
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7126791.cif
253583	2020-07-01	cif/ Adding structures of 7126790, 7126791, 7126792, 7126793 via cif-deposit CGI script.	7126791.cif