Crystallography Open Database

Information card for entry 7112600

Preview

Coordinates	7112600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H78 Cl4 N4 O4
Calculated formula	C64 H78 Cl4 N4 O4
SMILES	C1=[N+](C(=O)C(c2ccc(C3=C([O-])N(C=[N+](C3=O)c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)cc2)=C([O-])N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	A stable Janus bis(maloNHC) and its zwitterionic coinage metal complexes
Authors of publication	Daniela Tapu; Zachary McCarty; Colin McMillen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4725
a	15.968 ± 0.003 Å
b	9.461 ± 0.0019 Å
c	21.052 ± 0.004 Å
α	90°
β	97.31 ± 0.03°
γ	90°
Cell volume	3154.5 ± 1.1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.2052
Residual factor for significantly intense reflections	0.1226
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2829
Goodness-of-fit parameter for all reflections included in the refinement	1.228
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7112278
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180240 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112600.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7112600.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 {}'	7112600.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	7112600.cif
111336	2014-04-21	cif/ Adding structures of 7112598, 7112599, 7112600 via cif-deposit CGI script.	7112600.cif