Crystallography Open Database

Information card for entry 4503199

Preview

Coordinates	4503199.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	Compound HA012
Formula	C56 H52 Ag2 Mo8 N4 O26 P2
Calculated formula	C56 H52 Ag2 Mo8 N4 O26 P2
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Ag]12([N]#CC)[O]=[Mo]3456[O]7[Mo]89(=[O]1)(O[Mo]1%10(O[Mo]%11%12([O]4[Mo]4%13%14(=[O][Ag]%15([N]#CC)[O]=[Mo]%16([O]%11%13)(O1)([O]8[Mo]17([O]5%14%16[Mo](O3)(O4)(=O)(O1)=[O]%15)(=O)=O)[O]69%10%12)=O)(=O)=O)(=[O]2)=O)=O.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
Title of publication	Molecular Growth of Polyoxometalate Architectures Based on [−Ag{Mo8}Ag−] Synthons: Toward Designed Cluster Assemblies
Authors of publication	Abbas, Hamera; Streb, Carsten; Pickering, Alexandra L.; Neil, Andrew R.; Long, De-Liang; Cronin, Leroy
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	635
a	9.721 ± 0.0003 Å
b	11.7984 ± 0.0005 Å
c	16.0976 ± 0.0007 Å
α	85.561 ± 0.002°
β	75.929 ± 0.002°
γ	68.078 ± 0.002°
Cell volume	1661.2 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0893
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503199.cif
179562	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503199.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 {}'	4503199.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503199.cif
41404	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503199 via cif-deposit CGI script.	4503199.cif