Crystallography Open Database

Information card for entry 1543203

Preview

Coordinates	1543203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C384 H504 Cd24 N24 O144 Sm8
Calculated formula	C384 H504 Cd24 N24 O144 Sm8
SMILES	[Sm]1234567[O]8[Cd]9%10%11%12%13[O](C)c%14cccc(c8%14)C=[N]7CCCCCCCC[N]7[Cd]8%14%15%16[O]%17[Sm]%18%19%20([O](C)c%21cccc(c%17%21)C=7)([O]=C(O8)C)([O]=C(O%14)C)[O]7[Cd]8%14%17%21%22[O]%23[Cd]%24%25%26([O]=C(O%26)C)([O]%17C(=[O]%19)C)[O](C)c%17cccc(c%23%17)C=[N]%21CCCCCCCC[N]%17[Cd]%19%21%23%26%27[O]%28[Cd]%29%30%31([O]=C(O%31)C)([O](C)c%31cccc(c%28%31)C=%17)[O]=C(C)[O]%29[Cd]%17([O]=C(O4)C)([O]=C(O5)C)([O]2c2c([O]1C)cccc2C=[N]%17CCCCCCCC[N]%20=Cc1cccc([O]%22C)c71)[O]%19=C(C)[O]%27[Sm]12457([O]=C([O]%21%30)C)[O]%26c%17c([O]%23C)cccc%17C=[N]7CCCCCCCC[N]7[Cd]%17%19([O]%25C(=[O]%24)C)([O]8=C([O]%18%14)C)[O]8[Sm]%14%18%20([O]=C(O%17)C)([O]=C(O%19)C)([O](C)c%17cccc(c8%17)C=7)[O]7[Cd]8%17%19%21%22[O](C)c%23cccc(c7%23)C=[N]%20CCCCCCCC[N]7[Cd]%20([O]2c2c([O]1C)cccc2C=7)([O]=C(O4)C)([O]=C(O5)C)[O]1[Cd]2457%23[O]%24[Cd]%25%26%27([O]%20C(=[O]%27)C)(OC(=[O]%25)C)[O](C)c%20cccc(c%24%20)C=[N]%23CCCCCCCC[N]%22=Cc%20cccc%22c%20[O]8[Cd]8%20([O]%22C)([O]%17C(=[O]%14)C)([O]=C(O%20)C)[O](C(=[O]8)C)[Cd]8%14%17([O]%19=C([O]%18%21)C)[O]%18[Sm]%19%21%22%23([O]=C(O8)C)([O]=C(O%14)C)[O]8[Cd]%14%24%25%27%28[O]%29[Cd]%30%31%32([O]=C(O%32)C)([O]%27C(=[O]%22)C)[O](C)c%22cccc(c%29%22)C=[N]%28CCCCCCCC[N]%22[Cd]%27%28%29%32%33[O]%34[Sm]%35%36%37%38%39([O](C)c%40cccc%41c%40[O]%35[Cd]%35([O]=C(O%36)C)([O]=C(O%37)C)([O]%11=C([O]6%12)C)[O]6[Cd]%11%12([O]%10C(=[O]3)C)([O]=C6C)([O]=C(O%12)C)[O](C)c3c([O]9%11)c(ccc3)C=[N]%13CCCCCCCC[N]3[Cd]69%10%11%12[O]%13[Cd]%36%37([O]%16C(=[O]%36)C)(OC(=[O]%37)C)([O](C)c%16cccc(c%13%16)C=3)[O]%12C(C)=[O][Sm]3%12%13%16([O]%10=C([O]9%15)C)([O]6c6c([O]%11C)cccc6C=[N]%13CCCCCCCC[N]%35=C%41)[O](C)c6cccc9c6[O]3[Cd]([O]=C(O%16)C)([O]=C(O%12)C)([O]%30C(=[O]%31)C)([O]%24=C([O]%21%25)C)[N](=C9)CCCCCCCC[N]%39=Cc3cccc([O]%28C)c3%34)[O]=C(C)[O]%33[Cd]369([O]=C(O9)C)([O](C)c9cccc(c9[O]3%27)C=%22)[O](C(=[O]6)C)[Cd]369([O]%29=C([O]%32%38)C)[O]%10[Sm]%11([O]5=C1C)([O]=C([O]7%26)C)([O]=C(O3)C)([O]=C(O6)C)([O]4c1c([O]2C)cccc1C=[N]%11CCCCCCCC[N]%17=Cc1cccc([O]%19C)c1%18)[O](C)c1cccc(c1%10)C=[N]9CCCCCCCC[N]%23=Cc1cccc([O]%14C)c81
Title of publication	Self-assembly of high-nuclearity lanthanide-based nanoclusters for potential bioimaging applications.
Authors of publication	Yang, Xiaoping; Wang, Shiqing; Schipper, Desmond; Zhang, Lijie; Li, Zongping; Huang, Shaoming; Yuan, Daqiang; Chen, Zhongning; Gnanam, Annie J.; Hall, Justin W.; King, Tyler L.; Que, Emily; Dieye, Yakhya; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.
Journal of publication	Nanoscale
Year of publication	2016
Journal volume	8
Journal issue	21
Pages of publication	11123 - 11129
a	56.782 ± 0.011 Å
b	62.983 ± 0.013 Å
c	44.704 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	159875 ± 6 Å³
Cell temperature	223 ± 1 K
Ambient diffraction temperature	223 ± 1 K
Number of distinct elements	6
Space group number	21
Hermann-Mauguin space group symbol	C 2 2 2
Hall space group symbol	C 2 2
Residual factor for all reflections	0.2276
Residual factor for significantly intense reflections	0.1089
Weighted residual factors for significantly intense reflections	0.2519
Weighted residual factors for all reflections included in the refinement	0.3063
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1543203.cif
183719	2016-06-18	cif/ Updating files of 1543199, 1543200, 1543201, 1543202, 1543203 Original log message: Adding full bibliography for 1543199--1543203.cif.	1543203.cif
182359	2016-04-28	cif/ Adding structures of 1543203 via cif-deposit CGI script.	1543203.cif