Crystallography Open Database

Information card for entry 1543201

Preview

Coordinates	1543201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C376 H490 Cd24 Cl4 N24 Nd8 O136
Calculated formula	C376 H490 Cd24 Cl4 N24 Nd8 O136
SMILES	[Nd]1234567[O](C)c8cccc9c8[O]1[Cd]18([O]=C(O3)C)([O]=C(O4)C)[O]3[Cd]4%10(Cl)([O]=C3C)[O](C)c3cccc%11c3[O]4[Cd]3%12%13%14%15[O]1=C(C)[O]%14[Nd]1%14%16%17%18([O]=C([O]%10%15)C)[O](C)c%10cccc%15c%10[O]1[Cd]1%10([O]=C(O%17)C)([O]=C(O%18)C)[O]%17[Cd]%18%19%20%21%22[O](C)c%23cccc%24c%23[O]%18[Nd]%18%23%25%26%27([O]%21=C%17C)[O](C)c%17cccc%21c%17[O]%18[Cd]%17%18([O]=C(O%23)C)([O]=C(O%25)C)[O]%23[Cd]%25%28(Cl)([O]=C%23C)[O](C)c%23cccc%29c%23[O]%25[Cd]%23%25%30%31%32[O](C)c%33cccc%34c%33[O]%23[Nd]%23%33%35%36([O]%25=C([O]%17%31)C)([O]=C([O]%28%30)C)[O](C)c%17cccc%25c%17[O]%23[Cd]%17%23([O]=C(O%33)C)([O]=C(O%35)C)[O]%28[Cd]%30%31%33%35([O]6=C%28C)[O](C)c6cccc(c6[O]2%30)C=[N]7CCCCCCCC[N]2[Cd]67%28%30[O]%37[Nd]%38%39%40([O](c%41c%37c(C=2)ccc%41)C)([O]=C(O7)C)([O]=C(O%28)C)[O]2[Cd]7%28%37%41([O](C)c%42cccc(c2%42)C=[N]%40CCCCCCCC[N]8=C9)[O]2[Cd]89([O](C)c%40cccc(c2%40)C=[N]%41CCCCCCCC[N]%13=C%11)([O]=C(O9)C)([O]%37C(=[O]%39)C)[O](C(=[O]8)C)[Cd]289([O]7=C([O]%38%28)C)[O]7[Nd]%11%13%28([O]=C(O2)C)([O]=C(O9)C)([O](C)c2cccc(c72)C=[N]8CCCCCCCC[N]%16=Cc2cccc([O]3C)c2[O]%12%14)[O]2[Cd]3789([O](C)c%12cccc(c2%12)C=[N]%28CCCCCCCC[N]%10=C%15)[N](CCCCCCCC[N]%22=Cc2cccc%10[O](C)[Cd]%12%14([O]%19c2%10)([O]%20C(=[O]%26)C)([O]=C(O%12)C)[O]=C([O]1%14)C)=Cc1cccc2[O](C)[Cd]%10(Cl)([O]3c12)([O]9C(=[O]%13)C)[O]=C(C)[O]%10[Cd]123([O]7=C([O]8%11)C)[O]7[Nd]89%10([O]=C(O1)C)([O]=C(O2)C)([O](C)c1cccc(c71)C=[N]3CCCCCCCC[N]%27=C%24)[O]1[Cd]237%11([O]9c9c(C=[N]%10CCCCCCCC[N]%18=C%21)cccc9[O]7C)[O]7[Cd]9%10([O]=C(O%10)C)([O]3C(=[O]8)C)([O](C)c3cccc(c73)C=[N]%11CCCCCCCC[N]%32=C%29)[O](C(=[O]9)C)[Cd]378([O]2=C1C)[O]1[Nd]29%10([O]=C(O3)C)([O]=C(O7)C)([O](C)c3cccc(c13)C=[N]8CCCCCCCC[N]%36=C%34)[O]1[Cd]378([O]%30=C([O]27)C)([O](C)c2cccc(c12)C=[N]%10CCCCCCCC[N]%23=C%25)[N](=Cc1cccc2[O](C)[Cd]7(Cl)([O]3c12)([O]=C([O]67)C)[O]8C(=[O]9)C)CCCCCCCC[N]%35=Cc1cccc2[O](C)[Cd]36([O]%31c12)([O]%33C(=[O]5)C)(OC(=[O]6)C)[O]=C([O]3%17)C
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	54.405 ± 0.011 Å
b	61.195 ± 0.012 Å
c	91.022 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	303041 ± 10 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 1 K
Number of distinct elements	7
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1798
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2692
Weighted residual factors for all reflections included in the refinement	0.3134
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
183719 (current)	2016-06-18	cif/ Updating files of 1543199, 1543200, 1543201, 1543202, 1543203 Original log message: Adding full bibliography for 1543199--1543203.cif.	1543201.cif
182357	2016-04-28	cif/ Adding structures of 1543201 via cif-deposit CGI script.	1543201.cif