Crystallography Open Database

Information card for entry 4506358

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Coordinates	4506358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C217 H190 N46 Ni12 O25 S12
Calculated formula	C198.5 H128 N42 Ni12 O23 S12
Title of publication	Self-Assembly of Thiacalix[4]arene-Supported Nickel(II)/Cobalt(II) Complexes Sustained by in Situ Generated 5-Methyltetrazolate Ligand
Authors of publication	Xiong, Kecai; Jiang, Feilong; Gai, Yanli; He, Zhangzhen; Yuan, Daqiang; Chen, Lian; Su, Kongzhao; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3335
a	29.243 ± 0.003 Å
b	22.585 ± 0.002 Å
c	35.586 ± 0.003 Å
α	90°
β	97.759 ± 0.002°
γ	90°
Cell volume	23288 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0586
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179599 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63.	4506358.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506358.cif
62249	2012-07-07	cif/ Adding structures of 4506358, 4506359, 4506360, 4506361 via cif-deposit CGI script.	4506358.cif