Crystallography Open Database

Information card for entry 7229957

Preview

Coordinates	7229957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80.75 H93.25 N6.25 Ni2 O11.5 S8
Calculated formula	C80.75 H93.25 N6.25 Ni2 O11.5 S8
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	24.5031 ± 0.0008 Å
b	45.605 ± 0.002 Å
c	19.9347 ± 0.0009 Å
α	90°
β	122.298 ± 0.001°
γ	90°
Cell volume	18829.7 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2185
Residual factor for significantly intense reflections	0.1203
Weighted residual factors for significantly intense reflections	0.2951
Weighted residual factors for all reflections included in the refinement	0.3364
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7229957.cif
205104	2018-01-12	cif/ Adding structures of 7229954, 7229955, 7229956, 7229957, 7229958, 7229959 via cif-deposit CGI script.	7229957.cif