Crystallography Open Database

Information card for entry 4506359

Preview

Coordinates	4506359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C198 H171 Co12 N31 O29 S12
Calculated formula	C193 H128 Co12 N29 O28 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	28.959 ± 0.004 Å
b	23.024 ± 0.003 Å
c	35.283 ± 0.005 Å
α	90°
β	98.648 ± 0.002°
γ	90°
Cell volume	23258 ± 6 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	0.0717
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4506359.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506359.cif
62249	2012-07-07	cif/ Adding structures of 4506358, 4506359, 4506360, 4506361 via cif-deposit CGI script.	4506359.cif