Crystallography Open Database

Information card for entry 4321383

Preview

Coordinates	4321383.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C72 H72 Cl4 Cu8 N12 O40
Calculated formula	C72 H72 Cl4 Cu8 N12 O40
SMILES	[OH]([Cu]12[n]3c(C45c6cccc[n]6[Cu]678[O]4[Cu]49%10[n]%11ccccc%11C%11%12c%13cccc[n]%13[Cu]%13([O]%12[Cu]%12([n]%14ccccc%14C%14(c%15cccc[n]%15[Cu]([O]9%14)([OH]c9ncccc9)[O]=C(O%10)C)[O]6%12)([O]6C9(c%10cccc[n]%10[Cu]6([O]4%11)([O]15)[O]=C(O2)C)c1cccc[n]1[Cu]([O]79)([OH]c1ncccc1)[O]=C(O8)C)[O]=C(O%13)C)[OH]c1ncccc1)cccc3)c1ncccc1.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O
Title of publication	An Octanuclear Copper(II) Complex Containing thegem-Diol Anionic Form of Di-2-pyridyl Ketone (dpd-2H) and 2-Hydroxypyridine: Synthesis, Crystal Structure, and Properties of [Cu8(dpd-2H)4(μ2-O2CMe)4{2-(OH)C5H4N}4]- (ClO4)4.4H2O
Authors of publication	Ming-Liang Tong; Hung Kay Lee; Ye-Xiang Tong; Xiao-Ming Chen; Thomas C. W. Mak
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4666 - 4669
a	17.205 ± 0.002 Å
b	17.205 ± 0.002 Å
c	14.822 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4387.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4321383.cif
179316	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 4/32/13.	4321383.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.	4321383.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321383.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321383.cif
18753	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321383 via cif-deposit CGI script.	4321383.cif