Crystallography Open Database

Information card for entry 7010776

Preview

Coordinates	7010776.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C68 H135 O23 P15 Pd35
Calculated formula	C68 H135 O23 P15 Pd35
SMILES	[Pd]123456789%10%11[Pd]%12%13%14%15%16%17%18%19%20%21[Pd]%22%23%24%25%26%27%28%29%301[Pd]1%31%32%33%34%35%36%372[Pd]2%38%39%40%41%42%433[Pd]3%44%45%46%47%48%494%12[Pd]4%12%50%51%38([Pd]%38%52%53%54%312([Pd]2%31%55%56%57%231([Pd]1%23%58%59%60%61%62%13%22[Pd]%13%22%63%64%1434([Pd]%12%3821([Pd]5%15%24%32%39%44%50%52%31%23%13)([P](C)(C)C)([C]%51%53=O)[C]%61%63=O)[Pd]1234%20%59([Pd]5%12%13%14%15%20%23%17%26%58[Pd]%17%24%26%31%32%38%39%44%27[Pd]%27%50%51%52%53%58%596%25%33[Pd]6%25%33%61%63%65%66%677[Pd]7%68%69%70%71%72%738%16%45[Pd]8%16%45%74%75%25([Pd]%25%76%17%276([Pd]6%12%24%16([Pd]%12%16%181578([Pd]9%19%28%13%26%50%33%68%45%256)([Pd]%70%74([Pd]1%21%472%71%12([Pd]%223([P](C)(C)C)(C%64=O)C1=O)C%49=O)([P](C)(C)C)(C%73=O)C%16=O)[C]4%20=O)([Pd]%14%32([Pd]12%30%60%15%38([Pd]%29%34%55%31%51([Pd]%561([P](C)(C)C)(C%57=O)C2=O)([P](C)(C)C)[C]%39%58=O)C%62=O)([P](C)(C)C)(C%23=O)C%44=O)([P](C)(C)C)[C]%75%76=O)([Pd]%52%63([Pd]12%11%35%53%65([Pd]%10%40%46%61%69([Pd]%411([P](C)(C)C)(C%43=O)C2=O)([P](C)(C)C)[C]%66%72=O)C%37=O)([P](C)(C)C)(C%59=O)C%67=O)[P](C)(C)C)[P](C)(C)C)[P](C)(C)C)[C]%36%54=O)[P](C)(C)C)([P](C)(C)C)[C]%42%48=O
Title of publication	High-nuclearity palladium carbonyl trimethylphosphine clusters containing unprecedented face-condensed icosahedral-based transition-metal core geometries: proposed growth patterns from a centered Pd13 icosahedron†
Authors of publication	Tran, Nguyet T.; Kawano, Masaki; Dahl, Lawrence F.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	19
Pages of publication	2731
a	16.629 ± 0.0002 Å
b	17.506 ± 0.0002 Å
c	25.0118 ± 0.0003 Å
α	75.353 ± 0.002°
β	89.019 ± 0.002°
γ	83.392 ± 0.002°
Cell volume	6997.15 ± 0.16 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.2234
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2873
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301847 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure.	7010776.cif
213973	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7010776.cif
179811	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/07.	7010776.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010776.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010776.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010776.cif