Crystallography Open Database

Information card for entry 4109492

Preview

Coordinates	4109492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H348 La20 N36 Ni30 O288
Calculated formula	C132 H150 La20 N36 Ni30 O216
SMILES	C12C[NH]3CC4=[O][Ni]563([O]=1)[O]1[La]378([OH2])([O]9[La]%10%11%12%13[O]%14C%15C[NH]%16CC%17[O]%18[La]%19%20%21%22%23[O]%24C%25C[NH]%26CC(=O)O[Ni]%27%24%26([O]=C%24C[NH]%26CC%28=[O][Ni]%29%30%31%26[O]=C%26C[NH]%32CC%33=[O][Ni]%34%32([O]=C%32C[NH]%35CC%36=[O][Ni]%37%35(O2)([O]=C2C[NH]%35CC%38[O]%39[La]%40%41%42%43%44[O]%45C%46C[NH]%47CC(=O)O[Ni]%48%45%47([O]=C%45C[NH]%47CC%49=[O][Ni]%50%51%52%47[O]=C%47C[NH]%53CC%54=[O][Ni]%53(O4)(O%47)([O]4[La]1%47%53%55[O]1C(C[NH]%56CC%57[O]%58[La]%59%60%61%62%63[O]%64C%65C[NH]%66CC(=O)O[Ni]%67%64%66([O]=C%64C[NH]%66CC%68=[O][Ni]%69%70%71%66[O]=C%66C[NH]%72CC%73=[O][Ni]%72([O]=C%72C[NH]%74CC(=[O][Ni]9%74(O%36)(O%72)[O]=%15)O5)(O%66)([O]%10[La]59([O]%64%69)([O]%59%67)([O]=C([O]7%53)O%55)[O]%62N7=[O][La]%10%15%36%53%55[O]%60[Ni]%59%60%62([NH](CC(=[O]%60)O[Ni]1%56%58(O%54)[O]%47%61)CC([O]%10%62)=[O][Ni]1%10%47%54[NH](CC(=O)O1)CC(=[O]%51)[O]%10[La]1%10%51%56([O]=N%58=[O][La]%60%61%62%64%66[O]%41[Ni]%41%67%69([O]=%46)[NH]%46CC(=[O]%67)O[Ni]%67%35%39([O]2[La]2([O]%42%67)([O]=C(O2)O[La]4([O]%45%50)([O]%40%48)([O]%43%58)([O]%52%10)[O]=N(=[O]%63)[O]%55%56)([O]3%37)[O]%34[La]23([O]%24%29)([O]%19%27)([O]=C([O]8%12)O%13)[O]%22N4=[O][La]8%10%12%13%19[O]%20[Ni]%20%22%24([NH](CC(=[O]%22)O[Ni]%14%16%18(O%73)[O]%11%21)CC([O]8%24)=[O][Ni]8%11%14%16[NH](CC(=O)O8)CC(=[O]%70)[O]%11[La]8([O]=7)([O]7C(C[NH]%11CC%18[O]%21[La]%22%24%27%29[O]%34[La]%35%37%39([O]%40[La]%42%43%45([O]%48C%50C[NH]%52CC%55[O]%56[La]%58([O]=4)([O]4C(C[NH]%63CC(=O)O[Ni]4%63([O]=C(C%46)[O]%60%69)([O]=%55)[O]%62%58)=[O]%30)([O]2%31)([O]%43[Ni]%48%52%56(O%28)[O]=C2C[NH]4CC(=[O][Ni]4([O]=C4C[NH]%28CC%30=[O][Ni]%40%28([O]=C%28C[NH]%31CC%40=[O][Ni]%43%31(O%28)([O]=C%28C[NH]%31CC(=[O][Ni]%34%31(O%28)(O%30)[O]=%18)O[Ni]%18%28([NH](CC(O%18)=[O][Ni]7%11%21(O%68)[O]8%24)CC(=[O]%28)O%59)([O]%15%22)[OH2])[O]=C7C[NH]8CC([O]1[Ni]18%11(O%49)[O]=C8C[NH]%15CC(=[O][Ni]%15(O%40)(O8)([O]%61[La]8([O]71)([O]%35%43)([O]%51%11)[O]%39C(=[O]8)O%53)[OH2])O%41)=[O]%47)(O4)[O]=%50)(O2)([O]%10%42)[OH2])O%20)[O]%66N(=[O]3)=[O]%44)[O]%37C(=[O]%45)O%64)([OH2])([OH2])([OH2])[O]%27C(=[O]%29)O%13)=[O]%14)([O]%12%16)([O]5%71)[O]%19N(=[O]9)=[O]%23)[O]=%25)O%33)[O]%36%54)[O]=%65)[OH2])[O]=%57)=[O]6)[OH2])[O]=%38)O%32)(O%26)[OH2])[O]=%17)([OH2])[OH2].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-]
Title of publication	A Keplerate Magnetic Cluster Featuring an Icosidodecahedron of Ni(II) Ions Encapsulating a Dodecahedron of La(III) Ions
Authors of publication	Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7016 - 7017
a	29.927 ± 0.003 Å
b	29.927 ± 0.003 Å
c	39.912 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	30957 ± 8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109492.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109492.cif
58266	2012-05-25	cif/ Adding structures of 4109492 via cif-deposit CGI script.	4109492.cif