Crystallography Open Database

Information card for entry 1542987

Preview

Coordinates	1542987.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cd-Tb-cluster
Formula	C342 H428 Cd24 Cl7 N24 O128 Tb8
Calculated formula	C342 H428 Cd24 Cl7 N24 O128 Tb8
SMILES	[Tb]1234567[N]8=Cc9cccc%10[O]([Cd]%11%12%13([N]%14=Cc%15cccc%16[O]([Cd]([Cl][Cd]%17%18%19([N]%20=Cc%21cccc%22[O]([Tb]%23%24%25([N]%26=Cc%27cccc%28[O]([Cd]%29%30%31([N]%32=Cc%33cccc%34[O]([Cd]%35(Cl)([O]%29c%33%34)([O]%30C(=[O]%24)C)[O]=C([O]%35[Cd]%24%29%30([N]%33=Cc%34cccc%35[O]([Tb]%36%37%38([N]%39=Cc%40cccc%41[O]([Cd]%42%43%44%45([N]%46=Cc%47cccc%48[O]([Cd]%49(Cl)([O]%42c%47%48)([O]%43C(=[O]%37)C)[O]([Cd]%37%42%43([N]%47=Cc%48cccc%50[O]([Tb]%51%52%53([N]%54=Cc%55cccc%56[O]([Cd]%57%58%59([N]%60=Cc%61cccc%62[O]([Cd]%63(Cl)([O]%57c%61%62)([O]%59C(=[O]%53)C)[O]([Cd]%53([N](=Cc%57cccc([O]2C)c%57[O]3%53)CCCCCC[N]2=Cc3cccc%53[O]([Cd]%57%59%61%62%64[N](CCCCCC%60)=Cc%60cccc%65[O]([Cd]%66%67(Cl)([O]%57c%60%65)[O]%61C(=[O][Tb]%57%60%61%652([O]2[Cd]%68([N](CCCCCC8)=Cc8cccc([O]%57C)c28)([O]2[Cd]8%57([O]%69[Cd]%70%71%72%73([N](=Cc%74cccc([O]8C)c%69%74)CCCCCC%14)[O]8[Tb]%14%69%74([N](CCCCCC%20)=Cc%20cccc([O]%70C)c8%20)([O]8[Cd]%20([N](CCCCCC%26)=Cc%26cccc([O]%14C)c8%26)([O]=C([O]8[Tb]%14%26%70%75%76([N](CCCCCC%33)=Cc%33cccc%77[O]([Cd]%78%798([N](CCCCCC%32)=Cc8cccc%32[O]([Cd]%80(Cl)([O]%78c8%32)([O]%79C(=[O]%76)C)[O]%20C(=[O]%80)C)C)[O]%14c%33%77)C)[O]8[Cd]%14([N](CCCCCC%39)=Cc%20cccc([O]%26C)c8%20)([O]=C([O]8[Tb]%20%26%32%33%39([N](=Cc%76cccc%77[O]([Cd]%78%798([N](CCCCCC%46)=Cc8cccc%46[O]([Cd]%80(Cl)([O]%78c8%46)([O]%79C(=[O]%39)C)[O]%14C(=[O]%80)C)C)[O]%20c%76%77)C)CCCCCC%47)[O]8[Cd]([N](CCCCCC%54)=Cc%14cccc([O]%26C)c8%14)([O]%64C(=[O]%62%65)C)([O]%66C(=[O]%67)C)([O]=C(O%32)C)OC(=[O]%33)C)C)([O]=C(O%70)C)OC(=[O]%75)C)C)([O]=C(O%69)C)OC(=[O]%74)C)([O]=C([O]%57%71)C)[O]%72=C([O]%68%73)C)([O]=C2C)O)([O]=C(O%60)C)OC(=[O]%61)C)[O]%59c3%53)C)C)C)([O]=C([O]%52%58)C)(OC(=[O]5)C)[O]=C(O6)C)C(=[O]%63)C)C)[O]%51c%55%56)C)([O]%37c%48%50)([O]=C(O%42)C)OC(=[O]%43)C)C)[O]%45=C([O]%38%44)C)C(=[O]%49)C)C)[O]%36c%40%41)C)([O]%24c%34%35)([O]=C(O%29)C)OC(=[O]%30)C)C)[O]=C([O]%25%31)C)C)C)[O]%23c%27%28)C)([O]%17c%21%22)([O]=C(O%18)C)OC(=[O]%19)C)C)[O]=C([O]4%12)C)([O]%11c%15%16)([O]%13C(=[O]7)C)O)C)[O]1c9%10)C
Title of publication	Anisotropic lanthanide-based nano-clusters for imaging applications.
Authors of publication	Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming
Journal of publication	Faraday discussions
Year of publication	2016
Journal volume	191
Pages of publication	465
a	54.106 ± 0.011 Å
b	27.127 ± 0.005 Å
c	34.876 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	51189 ± 17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 1 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2224
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
187152 (current)	2016-10-08	cif/ Updating files of 1542986, 1542987, 1542988 Original log message: Adding full bibliography for 1542986--1542988.cif.	1542987.cif
180675	2016-04-01	cif/ Adding structures of 1542986, 1542987, 1542988 via cif-deposit CGI script.	1542987.cif