Crystallography Open Database

Information card for entry 4316908

Preview

Coordinates	4316908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H100 Cl4 Cu4 F12 N2 O4 P10
Calculated formula	C114 H100 Cl4 Cu4 F11.552 N2 O4 P10
Title of publication	One-Pot Conditional Self-Assembly of Multicopper Metallacycles
Authors of publication	Kom-Bei Shiu; Shih-An Liu; Gene-Hsiang Lee
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9902 - 9908
a	15.506 ± 0.003 Å
b	22.758 ± 0.004 Å
c	16.992 ± 0.003 Å
α	90°
β	113.779 ± 0.003°
γ	90°
Cell volume	5487.2 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1676
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4316908.cif
179249	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 4/31/69.	4316908.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 {}'	4316908.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316908.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316908.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316908.cif
10420	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316908 via cif-deposit CGI script.	4316908.cif