Crystallography Open Database

Information card for entry 7125447

Preview

Coordinates	7125447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H62 B2 Fe N6 O8
Calculated formula	C78 H62 B2 Fe N6 O8
Title of publication	A homochiral 3D framework of mechanically interlocked 1D loops with solvent-dependent spin-state switching behaviors.
Authors of publication	Sun, Xiao-Peng; Tang, Zheng; Yao, Zi-Shuo; Tao, Jun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	1
Pages of publication	133 - 136
a	31.9544 ± 0.001 Å
b	16.4618 ± 0.0005 Å
c	17.8159 ± 0.0005 Å
α	90°
β	104.814 ± 0.002°
γ	90°
Cell volume	9060.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.71 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247565 (current)	2020-02-04	cif/ Updating files of 7125447, 7125448, 7125449, 7125450, 7125451, 7125452 Original log message: Adding full bibliography for 7125447--7125452.cif.	7125447.cif
243760	2019-11-27	cif/ Adding structures of 7125447, 7125448, 7125449, 7125450, 7125451, 7125452 via cif-deposit CGI script.	7125447.cif