Crystallography Open Database

Information card for entry 7116067

Preview

Coordinates	7116067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C328 H413 Cd24 N22 Nd6 O131
Calculated formula	C328 H413 Cd24 N22 Nd6 O131
SMILES	[Nd]1234567[N]8=Cc9cccc%10[O]([Cd]%11%12%13([N]%14=Cc%15cccc%16[O]([Cd]%17([O]%11c%15%16)([O]%12C(C)=[O]6)([O]=C(C)[O]%17[Cd]6%11%12([N]%15=Cc%16cccc%17[O]([Nd]%18%19%20([N]%21=Cc%22cccc%23[O]([Cd]%24%25%26([N]%27=Cc%28cccc%29[O]([Cd]%30([O]%24c%28%29)(O)([O]=C(C)[O]%30[Cd]%24%28%29([N]%30=Cc%31cccc(OC)c%31[O]%24[Cd]%24%31%32%33[N]%34=Cc%35cccc%36[O]([Cd]%37%38([O]%24c%35%36)([O]%31C(C)=[O]%28)([O]=C(C)O%37)[O]([Cd]%24%28%31([N]%35=Cc%36cccc%37[O]([Nd]%39%40%41([N]%42=Cc%43cccc%44[O]([Cd]%45%46%47([N]%48=Cc%49cccc%50[O]([Cd]%51%52([O]%45c%49%50)([O]%46C(C)=[O]%40)(OC(=[O]%51)C)[O]([Cd]%40([N](=Cc%45cccc([O]1C)c%45[O]2%40)CCCCCC[N]1[Nd]2%40%45%46%49%50[O]%51[Cd]%53%54%55([N](CCCCCC%48)=Cc%48cccc%56[O]([Cd]%57([O]%53c%48%56)([O]([Cd]%48%53%56([N](CCCCCC%42)=Cc%42cccc%58[O]([Nd]%59%60%61([N](=Cc%62cccc%63[O]([Cd]%64%65%66([N](CCCCCC%34)=Cc%34cccc%67[O]([Cd]%68%69([O]%64c%34%67)([O]([Cd]%34%64([N](CCCCCC%30)=Cc%30cccc(OC)c%30[O]%34[Cd]%30%34%67%70[N](CCCCCC%27)=Cc%27cccc%71[O]([Cd]%72%73([O]%30c%27%71)([O]([Cd]%27%30%71([N](CCCCCC%21)=Cc%21cccc%74[O]([Nd]%75%76%77([N](=Cc%78cccc%79[O]([Cd]%80%81%82([N](CCCCCC%14)=Cc%14cccc%83[O]([Cd]%84%85([O]%80c%14%83)([O]([Cd]%14([N](CCCCCC8)=Cc8cccc([O]%40C)c8[O]2%14)([O]=C(C)O%49)(OC(C)=[O]%50)[O]=C(C)[O]%76%81)C(C)=[O]%84)([O]=C(C)O%85)[O]%82C(C)=[O]%77)C)[O]%75c%78%79)C)CCCCCC%15)([O]%27c%21%74)([O]=C(C)O%30)OC(C)=[O]%71)C)[O]%34C(C)=[O]%67)C(C)=[O]%72)(OC(=[O]%73)C)[O]%70C(C)=[O]%64)C)[O]=C(C)[O]%60%65)C(C)=[O]%68)([O]%66C(C)=[O]%61)[O]=C(C)O%69)C)[O]%59c%62%63)C)CCCCCC%35)([O]%48c%42%58)([O]=C(C)O%53)OC(C)=[O]%56)C)[O]=C(C)[O]%45%54)C(C)=[O]%57)(OC(=O)C)[O]%55C(C)=[O]%46)C)[O](c2cccc(C=1)c%512)C)([O]=C(C)[O]%41%47)([O]=C(C)O4)OC(C)=[O]5)C(C)=[O]%52)C)[O]%39c%43%44)C)([O]%24c%36%37)([O]=C(C)O%28)OC(C)=[O]%31)C)[O]%32=C(C)[O]%29%33)C(C)=[O]%38)C)[O]=C(C)[O]%20%26)[O]%25C(C)=[O]%19)C)[O]%18c%22%23)C)([O]6c%16%17)([O]=C(C)O%11)OC(C)=[O]%12)C)[O]=C(C)[O]7%13)OC(=O)C)C)[O]3c9%10)C
Title of publication	Self-assembly of NIR luminescent 30-metal drum-like and 12-metal rectangular d-f nanoclusters with long-chain Schiff base ligands
Authors of publication	Xiaoping Yang; Zongping Li; Shiqing Wang; Shaoming Huang; Desmond Schipper; Richard A. Jones
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15569
a	35.277 ± 0.007 Å
b	29.064 ± 0.006 Å
c	49.662 ± 0.01 Å
α	90°
β	93.81 ± 0.03°
γ	90°
Cell volume	50805 ± 18 Å³
Cell temperature	223 ± 1 K
Ambient diffraction temperature	223 ± 1 K
Number of distinct elements	6
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	0.1587
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2337
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7116067.cif
128998	2014-12-22	cif/ Adding structures of 7116067, 7116068, 7116069, 7116070 via cif-deposit CGI script.	7116067.cif