Crystallography Open Database

Information card for entry 4321847

Preview

Coordinates	4321847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 Cu2 F12 N12 O16 S4
Calculated formula	C42 H56 Cu2 F12 N12 O16 S4
SMILES	C1c2cc(C)n(n2)CCn2c(cc3C[N]4(Cc5cc(C)n(CCn6c(cc7C[N]81Cc1cccc[n]1[Cu]8(OS(=O)(=O)C(F)(F)F)([OH2])[n]67)C)n5)Cc1cccc[n]1[Cu]4([OH2])([n]23)OS(=O)(C(F)(F)F)=O)C.C(F)(F)(F)S(=O)(=O)[O-].CO.C(F)(F)(F)S(=O)(=O)[O-].CO
Title of publication	Formation of Dinuclear Copper(II) Complexes from a Macrocycle with Built-in Pyrazole Groups
Authors of publication	Richard H. Bode; Johan E. Bol; Willem L. Driessen; Frans B. Hulsbergen; Jan Reedijk; Anthony L. Spek
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1239 - 1243
a	10.9305 ± 0.0008 Å
b	12.326 ± 0.0011 Å
c	12.583 ± 0.0007 Å
α	114.528 ± 0.006°
β	93.872 ± 0.005°
γ	103.208 ± 0.006°
Cell volume	1476.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
179321 (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 4/32/18.	4321847.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.	4321847.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321847.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321847.cif
19658	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321847 via cif-deposit CGI script.	4321847.cif