Crystallography Open Database

Information card for entry 7712766

Preview

Coordinates	7712766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C212.5 H269.5 Cu12 O53.5 P8 S12
Calculated formula	C172 H175 Cu12 O40 P8 S12
Title of publication	Atomically Accurate Structural Tailoring of Thiacalix[4]arene-Protected Copper(II)-Based Metallamacrocycles
Authors of publication	Liu, Chao; Mu, Wen-Lei; Wu, Linlin; Yu, Weidong; Yi, Xiao-Yi; Yan, Jun
Journal of publication	Dalton Transactions
Year of publication	2023
a	13.4416 ± 0.0001 Å
b	64.1367 ± 0.0005 Å
c	25.178 ± 0.0002 Å
α	90°
β	103.178 ± 0.001°
γ	90°
Cell volume	21134.4 ± 0.3 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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