Crystallography Open Database

Information card for entry 4323113

Preview

Coordinates	4323113.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cu(OAc)2[12-MC Cu(II)N(S-b-pheha) -4]/ CuCl[12-MC Cu(II)N(S-b-pheha) -4](Cu(OAc)3)
Formula	C85 H100 Cl Cu11 N16 O42
Calculated formula	C85 H101 Cl Cu11 N16 O42
SMILES	[Cu]123[N]4[O]5[Cu]6([N]7[O]8[Cu]9([N]%10[O]%11[Cu]%12([N]([O]2[Cu]58%11)=C(O3)C[C@H]([NH2]%12)c2ccccc2)OC=%10C[C@H]([NH2]9)c2ccccc2)OC=7C[C@H]([NH2]6)c2ccccc2)(OC=4C[C@H]([NH2]1)c1ccccc1)[OH2].O=C([O-])C.[Cu]1234[N]5[O]6[Cu]7([N]8[O]9[Cu]%10([N]%11[O]%12[Cu]%13([N]([O]2[Cu]69%12)=C([O]3[Cu]([OH2])([O]=C(O4)C)(OC(=O)C)OC(=O)C)C[C@H]([NH2]%13)c2ccccc2)OC=%11C[C@H]([NH2]%10)c2ccccc2)OC=8C[C@H]([NH2]7)c2ccccc2)OC=5C[C@H]([NH2]1)c1ccccc1.O=C([O-])C.O.OCC.O.OC.O.O.O.O.O.O.O.O.O.O.[Cl-]
Title of publication	Preparation and Characterization of Chiral Copper 12-Metallacrown-4 Complexes, Inorganic Analogues of Tetraphenylporphyrinatocopper(II)
Authors of publication	Jason A. Halfen; Jeffrey J. Bodwin; Vincent L. Pecoraro
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	5416 - 5417
a	12.5406 ± 0.0003 Å
b	13.8416 ± 0.0003 Å
c	16.6932 ± 0.0004 Å
α	88.737 ± 0.001°
β	76.001 ± 0.001°
γ	71.135 ± 0.001°
Cell volume	2655.56 ± 0.11 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for all reflections	0.0905
Weighted residual factors for significantly intense reflections	0.0849
Goodness-of-fit parameter for all reflections	1.041
Goodness-of-fit parameter for significantly intense reflections	1.031
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
179334 (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 4/32/31.	4323113.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.	4323113.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323113.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323113.cif
22073	2011-07-01	../uploads/cif-deposit/cod/cif Adding structures of 4323113 via cif-deposit CGI script.	4323113.cif