Crystallography Open Database

Information card for entry 7125451

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Coordinates	7125451.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	31.8352 ± 0.0013 Å
b	16.6477 ± 0.0006 Å
c	17.9355 ± 0.0006 Å
α	90°
β	105.495 ± 0.002°
γ	90°
Cell volume	9160 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.72 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	0.1181
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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