Crystallography Open Database

Information card for entry 4322057

4322056 << 4322057 >> 4322058

Preview

Coordinates	4322057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H55 Cu5 Eu N19 O24
Calculated formula	C48 H62 Cu5 Eu N19 O25
SMILES	[Eu]123456([O]7[Cu]89(OC%10=[N]7[Cu]7([O]4[N]4=C(O7)c7[n]([Cu]%114(OC4=[N]([Cu]%12(OC%13=[N]([Cu]%14(OC(=[N]9[O]1%14)c1[n]8cccc1)([O]=CN(C)C)[n]1ccccc%131)[O]2%12)([O]=CN(C)C)[n]1ccccc41)[O]3%11)[O]=CN(C)C)cccc7)[n]1ccccc%101)[O]=CN(C)C)([O]=N(O5)=O)ON(=O)=[O]6.O=CN(C)C.N(=O)(=O)[O-].N(C=O)(C)C
Title of publication	The Preparation, Characterization, and Magnetism of Copper 15-Metallacrown-5 Lanthanide Complexes
Authors of publication	Ann J. Stemmler; Jeff W. Kampf; Martin L. Kirk; Bassel H. Atasi; Vincent L. Pecoraro
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2807 - 2817
a	16.319 ± 0.002 Å
b	21.863 ± 0.002 Å
c	18.41 ± 0.003 Å
α	90°
β	96.85 ± 0.01°
γ	90°
Cell volume	6521.5 ± 1.5 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 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	0.1262
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for all reflections	0.0935
Weighted residual factors for significantly intense reflections	0.075
Goodness-of-fit parameter for all reflections	0.737
Goodness-of-fit parameter for significantly intense reflections	0.935
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
179323 (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 4/32/20.	4322057.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322057.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322057.cif
20306	2011-06-05	../uploads/cif-deposit/cod/cif Adding structures of 4322057 via cif-deposit CGI script.	4322057.cif