Crystallography Open Database

Information card for entry 7021988

7021987 << 7021988 >> 7021989

Preview

Coordinates	7021988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H66 N4 O3 Si2 Zn
Calculated formula	C46 H66 N4 O3 Si2 Zn
SMILES	[Zn]123([O]=c4n(C3(n3c(=[O]1)cc(C(C)(C)C)cc3)n1c(=[O]2)cc(C(C)(C)C)cc1)ccc(c4)C(C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.c1ccccc1.c1ccccc1
Title of publication	Synthesis and structural characterization of tris(2-pyridonyl)methyl complexes of zinc and thallium: a new class of metallacarbatranes and a monovalent thallium alkyl compound.
Authors of publication	Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	39
Pages of publication	14053 - 14057
a	13.8655 ± 0.0011 Å
b	15.0021 ± 0.0012 Å
c	22.855 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4754.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021988.cif
88918	2013-10-09	cif/ Adding structures of 7021988, 7021989, 7021990, 7021991, 7021992, 7021993, 7021994 via cif-deposit CGI script.	7021988.cif