Crystallography Open Database

Information card for entry 7112598

Preview

Coordinates	7112598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H109 Au2 Cl15 N4 O5 P2
Calculated formula	C103 H107 Au2 Cl15 N4 O5 P2
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	11.131 ± 0.002 Å
b	24.888 ± 0.005 Å
c	21.128 ± 0.004 Å
α	90°
β	93.78 ± 0.03°
γ	90°
Cell volume	5840.3 ± 1.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
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	0.0815
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7112276
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180239 (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 7/11/25.	7112598.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 {}'	7112598.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)'	7112598.cif
111336	2014-04-21	cif/ Adding structures of 7112598, 7112599, 7112600 via cif-deposit CGI script.	7112598.cif