Crystallography Open Database

Information card for entry 4311345

Preview

Coordinates	4311345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H82 Cu2 F12 N6 O4 P6
Calculated formula	C80 H82 Cu2 F12 N6 O4 P6
SMILES	C1[P](c2ccccc2)([Cu]([N]#CC)([N]#CC)[P](CCOc2ccc(cc2)OCC[P](c2ccccc2)(c2ccccc2)[Cu]([N]#CC)([N]#CC)[P](CCOc2ccc(OC1)cc2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CC#N.[P](F)(F)(F)(F)(F)[F-].CC#N
Title of publication	Binuclear Copper(I) Macrocycles Synthesized via the Weak-Link Approach
Authors of publication	Martin S. Masar; Chad A. Mirkin; Charlotte L. Stern; Lev N. Zakharov; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4693 - 4701
a	13.1577 ± 0.0009 Å
b	13.1576 ± 0.001 Å
c	13.3052 ± 0.001 Å
α	64.871 ± 0.001°
β	83.773 ± 0.001°
γ	79.858 ± 0.001°
Cell volume	2051.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.068
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179152 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13.	4311345.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311345.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311345.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311345.cif
2841	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311345 via cif-deposit CGI script.	4311345.cif