Crystallography Open Database

Information card for entry 4132996

Preview

Coordinates	4132996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C288 H312 Cl8 Mn24 O102
Calculated formula	C288 H312 Cl8 Mn24 O102
SMILES	c1c2c3c4c5c1[C@H](c1cc6c7O[Mn]89([O]%10c7c1O[Mn]1%10([OH2])([OH2])Oc7c%10cc%11c%12c7[O]1[Mn]1([O]9c7c(c9[C@@H](c%13cc%14[C@@H](c%15cc%16[C@@H](c%17cc(c%18c%19c%17O[Mn]%17%20([O]%19[Mn]%19(O%18)(Oc%18c([C@H]%11CCCCC)cc%11c%21O[Mn]%22([O]%19c%18%21)(Oc%18c%19[C@H](c%21cc%23[C@H](c%24cc%25[C@H](c%26cc(c%27c%28c%26O[Mn]%26%29([O]%30c%31c(c%32[C@@H](c%33cc%34[C@@H](c%35cc%36[C@@H](c%37cc(c%38c%39c%37O[Mn]%37%40([O]%39[Mn]%39(O%38)(Oc%25c%25[O]%39[Mn]%38(Oc%24%25)(Oc%24c%25[C@H](c%39cc%41[C@H](c%42cc([C@H](c%43cc(c%44c%45c%43O[Mn]%43%46([O]%47c%48c(c([C@@H](c%49cc([C@@H]6CCCCC)c6O[Mn]%50%51([O]%52c6c%49O[Mn]6%52(Oc%34c%34[O]6[Mn]6(Oc%14c([O]%506)c%13O%51)(Oc%33%34)Cl)Cl)(Cl)Cl)CCCCC)cc(c%48O%43)[C@H]2CCCCC)O[Mn]2%47([O]6c(c%36O[Mn]6(O%44)([OH2])[O]%45%46)c%35O2)[OH2])[OH2])[C@H](c(c%25)c(c%24[O]%37%38)O%40)CCCCC)CCCCC)c2O[Mn]6(O3)([O]4[Mn]3(O5)([OH2])([OH2])[O]4c5c(c([C@H](c%13cc([C@H]%11CCCCC)c%11O[Mn]%14%24([O]%25c(c%23O[Mn]%23%25([O]%25c(c%41O[Mn]%33%25([O]%14c%11c%13O%33)Cl)c%39O%23)Cl)c%21O%24)Cl)CCCCC)cc(c5O3)[C@@H]%10CCCCC)O[Mn]34([O]6c2c%42O3)[OH2])[OH2])CCCCC)CCCCC)[OH2])[OH2])[OH2])[C@@H](c(c%32)c%31O%26)CCCCC)CCCCC)CCCCC)CCCCC)O[Mn]2%30([O]3c(c%16O[Mn]3(O%27)([OH2])[O]%28%29)c%15O2)[OH2])[OH2])[C@H](c(c%19)c(c%18[O]%17%22)O%20)CCCCC)CCCCC)CCCCC)CCCCC)[OH2])[OH2])[OH2])[C@@H](c(c9)c7O1)CCCCC)CCCCC)CCCCC)CCCCC)O8)(O%12)[OH2])[OH2])CCCCC.O.O.O.O.[Cl-].O.O.O.O.O.O
Title of publication	Oxidation State Distributions Provide Insight into Parameters Directing the Assembly of Metal-Organic Nanocapsules.
Authors of publication	Rathnayake, Asanka S.; Fraser, Hector W. L.; Brechin, Euan K.; Dalgarno, Scott J.; Baumeister, Jakob E.; Rungthanaphatsophon, Pokpong; Walensky, Justin R.; Barnes, Charles L.; Atwood, Jerry L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	40
Pages of publication	13022 - 13027
a	42.319 ± 0.0008 Å
b	42.319 ± 0.0008 Å
c	43.0661 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	66794 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.2219
Residual factor for significantly intense reflections	0.1329
Weighted residual factors for significantly intense reflections	0.348
Weighted residual factors for all reflections included in the refinement	0.4024
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242848 (current)	2019-11-26	cif/ Adding structures of 4132996 via cif-deposit CGI script.	4132996.cif