Crystallography Open Database

Information card for entry 4077487

Preview

Coordinates	4077487.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CuI(coct)2]
Chemical name	bis(cyclooctyne)iodo-copper
Formula	C16 H24 Cu I
Calculated formula	C16 H24 Cu I
SMILES	I[Cu]12([C]3#[C]1CCCCCC3)[C]1#[C]2CCCCCC1
Title of publication	Monomeric and Dimeric Cyclooctyne-Stabilized Complexes of Copper(I)1
Authors of publication	Gröger, Gunther; Behrens, Ulrich; Olbrich, Falk
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	17
Pages of publication	3354
a	15.109 ± 0.0001 Å
b	9.3298 ± 0.0001 Å
c	22.6794 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3196.98 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
178663 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74.	4077487.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.	4077487.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 {}'	4077487.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077487.cif
54590	2012-04-28	cif/ Adding structures of 4077482, 4077483, 4077484, 4077485, 4077486, 4077487, 4077488 via cif-deposit CGI script.	4077487.cif