Crystallography Open Database

Information card for entry 7229959

Preview

Coordinates	7229959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76.25 H82.5 N5.5 O8.75 S8 Zn2
Calculated formula	C76.25 H82.5 N5.5 O8.75 S8 Zn2
Title of publication	Molecular tectonics: high dimensional coordination networks based on methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the 1,3-alternate conformation
Authors of publication	Ovsyannikov, A. S.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1130
a	15.6172 ± 0.0011 Å
b	25.956 ± 0.002 Å
c	22.5235 ± 0.001 Å
α	90°
β	92.578 ± 0.002°
γ	90°
Cell volume	9120.9 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228940 (current)	2019-11-17	cif/ Updating files of 7229954, 7229955, 7229956, 7229957, 7229958, 7229959 Original log message: Adding full bibliography for 7229954--7229959.cif.	7229959.cif
205104	2018-01-12	cif/ Adding structures of 7229954, 7229955, 7229956, 7229957, 7229958, 7229959 via cif-deposit CGI script.	7229959.cif