Crystallography Open Database

Information card for entry 1508188

Preview

Coordinates	1508188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C552 H408 N90 O92 Pd18
Calculated formula	C552 H408 N90 O92 Pd18
SMILES	[Pd]123[n]4ccc(cc4)c4cc5cc(c4)c4cc[n]([Pd]67[n]8ccc(cc8)c8cc9cc(c8)c8cc[n]([Pd]%10%11[n]%12ccc(cc%12)c%12cc%13cc(c%12)c%12cc[n]([Pd]%14([n]%15ccc(cc%15)c%15cc(cc(c%15)c%15cc[n]2cc%15)C(=O)OCc2cc[n]([Pd]([n]%15ccc(COC5=O)cc%15)([n]5ccc(COC%13=O)cc5)[n]5ccc(COC9=O)cc5)cc2)[n]2ccc(cc2)c2cc5cc(c2)c2cc[n]([Pd]9%13[n]%15ccc(cc%15)c%15cc(cc(c%15)c%15cc[n]%11cc%15)C(=O)OCc%11cc[n]([Pd]%15%16[n]%17ccc(COC(=O)c%18cc%19c%20cc[n]([Pd]%21([n]%22ccc(cc%22)c%22cc(cc(c%22)c%22cc[n]7cc%22)C(=O)OCc7cc[n]([Pd]%22%23[n]%24ccc(COC(=O)c%25cc(c%26cc[n]([Pd]%27%28[n]%29ccc(c%30cc%31cc(c%32cc[n]([Pd]([n]%33ccc(cc%33)c%33cc(cc(c%33)c%33cc[n]%13cc%33)C(=O)OCc%13cc[n]%15cc%13)([n]%13ccc(c%15cc%33cc(c%34cc[n]([Pd]%35%36[n]%37ccc(c%38cc%39cc(c%40cc[n]([Pd]%41([n]%42ccc(cc%42)c%42cc%43cc(c%42)c%42cc[n]([Pd]([n]%44ccc(cc%44)c%44cc(cc(c%44)c%44cc[n]3cc%44)C(=O)OCc3cc[n]([Pd]%44([n]%45ccc(COC(=O)c%46cc(c%47cc[n]([Pd]%48([n]%49ccc(cc%49)c%49cc(cc(c%49)c%49cc[n]%14cc%49)C(=O)OCc%14cc[n]([Pd]([n]%49ccc(COC(=O)c%50cc(c%51cc[n]%35cc%51)cc(c%50)c%35cc[n]%48cc%35)cc%49)([n]%35ccc(COC5=O)cc%35)[n]5ccc(COC(=O)c%35cc(c%48cc[n]9cc%48)cc(c%35)c9cc[n]%36cc9)cc5)cc%14)[n]5ccc(c9cc(cc(c%14cc[n]1cc%14)c9)C(=O)OCc1cc[n]%44cc1)cc5)cc%47)cc(c%46)c1cc[n]%41cc1)cc%45)[n]1ccc(COC%43=O)cc1)cc3)([n]1ccc(cc1)c1cc(cc(c1)c1cc[n]%28cc1)C(=O)OCc1cc[n]%23cc1)[n]1ccc(c3cc(cc(c5cc[n]6cc5)c3)C(=O)OCc3cc[n]%22cc3)cc1)cc%42)[n]1ccc(c3cc(cc(c5cc[n]%27cc5)c3)C(=O)OCc3cc[n]([Pd]([n]5ccc(COC%39=O)cc5)([n]5ccc(COC%31=O)cc5)[n]5ccc(COC%33=O)cc5)cc3)cc1)cc%40)c%38)cc%37)cc%34)c%15)cc%13)[n]1ccc(c(c%18)c%19)cc1)cc%32)c%30)cc%29)cc%26)cc(c%25)c1cc[n]%21cc1)cc%24)cc7)[n]1ccc(c3cc(cc(c5cc[n]%10cc5)c3)C(=O)OCc3cc[n]%16cc3)cc1)cc%20)cc%17)cc%11)cc2)cc%12)cc8)cc4.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	An M~18~L~24~ stellated cuboctahedron through post-stellation of an M~12~L~24~ core
Authors of publication	Sun, Qing-Fu; Sato, Sota; Fujita, Makoto
Journal of publication	Nature Chemistry
Year of publication	2012
Journal volume	4
Journal issue	4
Pages of publication	330 - 333
a	53.334 ± 0.006 Å
b	53.334 ± 0.006 Å
c	53.334 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	151709 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	209
Hermann-Mauguin space group symbol	F 4 3 2
Hall space group symbol	F 4 2 3
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2761
Weighted residual factors for all reflections included in the refinement	0.2887
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218751 (current)	2019-09-23	cif/1/50/81/ Updated bibliographic information in entries 1508187-1508188.	1508188.cif
176729	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.	1508188.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508188.cif
62734	2012-07-09	cif/ Adding structures of 1508188 via cif-deposit CGI script.	1508188.cif