Crystallography Open Database

Information card for entry 1508128

Preview

Coordinates	1508128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H84 Cu12 N12 O60
Calculated formula	C168 H84 Cu12 N12 O60
SMILES	[Cu]1234([Cu]567([O]=C(O1)c1ccc8[nH]c9c(c8c1)cc(cc9)C1=[O][Cu]89%10([Cu]%11%12(O1)([O]=C(O8)c1ccc8[nH]c%13c(c8c1)cc(cc%13)C1=[O][Cu]8%13%14([Cu]%15(O1)([O]=C(O8)c1cc8c([nH]c%16c8cc(cc%16)C(=[O]2)O5)cc1)(OC(=[O]%13)c1ccc2[nH]c5ccc(C8=[O][Cu]%13%16%17([Cu]%18([O]=C(O%13)c%13ccc%19[nH]c%20c(c%19c%13)cc(cc%20)C%13=[O][Cu]%19%20%21([Cu](O%13)([O]=C(O%19)c%13ccc%19[nH]c%22c(c%19c%13)cc(cc%22)C%13=[O][Cu]%19%22%23([Cu](O%13)([O]=C(O%19)c%13ccc%19[nH]c%24c(c%19c%13)cc(cc%24)C(=[O]%16)O%18)(OC(=[O]%22)c%13ccc%16[nH]c%18ccc(C(O3)=[O]6)cc%18c%16c%13)([O]=C(O%23)c3ccc6[nH]c%13c(c6c3)cc(cc%13)C(=[O]9)O%11)[OH2])[OH2])(OC(=[O]%20)c3ccc6[nH]c9ccc(C(O%14)=[O]%15)cc9c6c3)([O]=C(O%21)c3ccc6[nH]c9ccc(C(=[O]4)O7)cc9c6c3)[OH2])[OH2])(O8)([O]=C(O%17)c3ccc4[nH]c6c(c4c3)cc(cc6)C(O%10)=[O]%12)[OH2])[OH2])cc5c2c1)[OH2])[OH2])[OH2])[OH2])[OH2])[OH2]
Title of publication	Bridging-ligand-substitution strategy for the preparation of metal-organic polyhedra.
Authors of publication	Li, Jian-Rong; Zhou, Hong-Cai
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	10
Pages of publication	893 - 898
a	20.014 ± 0.006 Å
b	20.977 ± 0.007 Å
c	22.605 ± 0.007 Å
α	117.518 ± 0.004°
β	92.93 ± 0.004°
γ	110.47 ± 0.004°
Cell volume	7622 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1527
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508128.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 {}'	1508128.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508128.cif
62674	2012-07-09	cif/ Adding structures of 1508128 via cif-deposit CGI script.	1508128.cif