Crystallography Open Database

Information card for entry 1516819

Preview

Coordinates	1516819.cif

Structure parameters

Formula	C80 H124 N4 O15 Re2 Ti2
Calculated formula	C80 H124 N4 O15 Re2 Ti2
Title of publication	Heteropolymetallic complexes containing ReO4-: Catalytic oxidation of sulfide
Authors of publication	Chen Li; Xiao Peng; Shou-Chun Zhang; Li-Yuan Chai; Xiao-Yi Yi
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	398
Pages of publication	113 - 116
a	19.9022 ± 0.0001 Å
b	17.8522 ± 0.0001 Å
c	24.9096 ± 0.0001 Å
α	90°
β	90.652 ± 0.001°
γ	90°
Cell volume	8849.76 ± 0.08 Å³
Cell temperature	133 K
Ambient diffraction temperature	133 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516819.cif
118982	2014-07-04	cif/ Adding structures of 1516819 via cif-deposit CGI script.	1516819.cif