Crystallography Open Database

Information card for entry 7126792

Preview

Coordinates	7126792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H72.5 B4 F15.8 Fe2 N14.5 O6 S6
Calculated formula	C101 H72.5 B4 F15.8 Fe2 N14.5 O6 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	20.127 ± 0.004 Å
b	27.951 ± 0.006 Å
c	19.854 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	11169 ± 4 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	8
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2987
Weighted residual factors for all reflections included in the refinement	0.3219
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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.	7126792.cif
253583	2020-07-01	cif/ Adding structures of 7126790, 7126791, 7126792, 7126793 via cif-deposit CGI script.	7126792.cif