Crystallography Open Database

Information card for entry 4323723

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Coordinates	4323723.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrakis(schiff base)tris(hydroxo)octacopper(II) perchlorate.3H2O.C7H12
Formula	C59 H97 Cl Cu8 N8 O22
Calculated formula	C59 H76 Cl Cu8 N8 O22
SMILES	[Cu]1234([O]5[Cu]678[N]9CC%10[O]6[Cu]6%11%12[O]([Cu]%13%14%15[O]([Cu]%16%17([O]6C(=CC(=[N]%17CC6[O]%16[Cu]%16([N](C6)=C(C=C([O]2%16)C)C)([O]7C(=CC=9C)C)[OH]38)C)C)[OH]%11%14)C(=CC(=[N]%15CC2[O]%13[Cu]367[N](=C(C=C([O]6[Cu]68([O]3C(=CC(=[N]8CC([O]16)C[N]4=C(C=C5C)C)C)C)[OH]7)C)C)C2)C)C)C(=CC(=[N]%12C%10)C)C)[OH2].O.Cl(=O)(=O)(=O)[O-].CC=CC(C=C)C.O
Title of publication	An Alkoxo-Hydroxo-Bridged Octanuclear Copper(II) Complex with a Hydrophobic Exterior and a Hydrophilic Metallamacrobicyclic Core Showing Selective Hydrogen-Bonding Interactions
Authors of publication	Kannappan Geetha; Munirathinam Nethaji; Akhil R. Chakravarty
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	6134 - 6137
a	12.202 ± 0.005 Å
b	14.852 ± 0.004 Å
c	23.362 ± 0.005 Å
α	74.73 ± 0.02°
β	84.73 ± 0.02°
γ	69.42 ± 0.03°
Cell volume	3824 ± 2 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for all reflections	0.1777
Weighted residual factors for significantly intense reflections	0.1391
Goodness-of-fit parameter for all reflections	1.067
Goodness-of-fit parameter for significantly intense reflections	1.069
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179340 (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 4/32/37.	4323723.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.	4323723.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4323723.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323723.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323723.cif
23972	2011-08-12	../uploads/cif-deposit/cod/cif Adding structures of 4323723 via cif-deposit CGI script.	4323723.cif