Crystallography Open Database

Information card for entry 4326419

Preview

Coordinates	4326419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 Cl2 Co2 N4 O4
Calculated formula	C46 H54 Cl2 Co2 N4 O4
SMILES	[Co]12(Cl)([n]3n([Co](Cl)([n]4n1c(cc4c1ccccc1)c1ccccc1)([O]1CCCC1)[O]12CCCC1)c(cc3c1ccccc1)c1ccccc1)[O]1CCCC1.O1CCCC1
Title of publication	Poly(pyrazolyl)aluminate Complexes Containing Aluminum-Hydrogen Bonds
Authors of publication	Christopher J. Snyder; Mary Jane Heeg; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9210 - 9212
a	11.1641 ± 0.001 Å
b	12.7107 ± 0.0011 Å
c	30.885 ± 0.003 Å
α	90°
β	99.31 ± 0.005°
γ	90°
Cell volume	4325 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2062
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
179367 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/64.	4326419.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326419.cif
48590	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326419 via cif-deposit CGI script.	4326419.cif