Crystallography Open Database

Information card for entry 4131793

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Coordinates	4131793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C210 H630 Gd70 N40 O540
Calculated formula	C210 H290 Gd70 O380
SMILES	[Gd]12([OH2])([OH2])([OH2])[O]3[Gd]4567([OH2])[O]8[Gd]9%10%11([OH2])([OH2])[O]%12[Gd]%13%14%15([O]=C([O]6%10)O7)[OH][Gd]6([OH2])(OC(=O)C)[OH][Gd]37([OH2])([OH2])[O]1[C@@H]1[C@@H](O7)[C@H]3[O]6[Gd]([OH2])(O[C@@H]3[C@H](O)[C@H]1O)([O]=C(O%15)C)O[C@@H]1[C@H]3[O]%14[Gd]67%10%14([O]%13[Gd]%13%12([O]9%14)([OH2])([OH2])[O]=C(O%13)C)([OH2])[O]9[Gd]%12%13([OH2])(O[C@@H]([C@H]3[O]6%12)[C@H](O)[C@H]1O)([O]=C(O7)C)[O]1[Gd]9367([OH2])([O]=C(O%13)C)[O]9[Gd]%12%13%14%15%16(OC(=O)C)[O]%17[Gd]9%18%19%20([OH2])([O]=C(O%13)C)[O]9[Gd]%13%21%22%23%24([OH2])[O]%25[Gd]%26%27%28([OH2])([OH2])[O]%29[Gd]%30%31%32%33([OH2])(OC(=[O]%33)C)[O]%33[Gd]%34%35%36([O]%26%30)([O]=C(O%31)C)[O]%26[Gd]%30%17([OH2])([O]3%18)([O]6%15[C@H]3[C@@H]6[O]%14[Gd]%14%15([OH2])([OH2])([OH2])([O]%12[Gd]8%12%17([OH2])([O]4[C@H]4[C@H]([O]%14%17)[C@@H](O%15)[C@H](O)[C@@H](O)[C@H]4O2)(OC(=[O]5)C)[O]%16C(=[O]7%10)[O]%11%12)O[C@H]6[C@H](O)[C@@H](O)[C@@H]13)([O]%36=C([O]%23%28)[O]%20%24)O[C@H]1[C@H](O%19)[C@H]2O[Gd]9([OH2])([OH2])([OH2])[O]%22[C@@H]3[C@@H]4[O]%21[Gd]567%25([OH2])([O]=C(O%13)C)[O]8[Gd]9([OH2])([OH2])([OH2])([O]5[C@@H]4[C@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@@H]4[O]9[Gd]859%10%11(OC(=O)C)[O]8[Gd]%12%13%14%15([OH2])[O]%16[Gd]%17%18%29%33([O]=C(O%32)C)([O]%12=C([O]6%27)[O]7%11)[O]([C@@H]6[C@H](O%18)[C@H]7[O]%34[Gd]%26([OH2])(O[C@@H]1[C@H](O)[C@H]2O)(O[C@@H]7[C@H](O)[C@@H]6O)([O]=C(O%30)C)[O]=C(O%35)C)[Gd]%16([OH2])(OC(=[O]%17)C)([O]=C(O%15)C)[O]%13[C@H]([C@@H](O)[C@H]3O)[C@@H]4[O]9%14[Gd]1234([OH2])[O]6[Gd]78([OH2])([O]=C(O2)C)[O]3[C@@H]2[C@@H]3[O]4[Gd]498([O]51)([OH2])([O]=C(O%10)C)[O]1[Gd]5([OH2])([OH2])([OH2])(O[C@@H]([C@@H]3[O]45)[C@H](O)[C@@H]2O)[O]2[Gd]1345%10[O]1[Gd]%11%12%13([OH2])([OH2])[O]%14[Gd]6%15(OC(=[O]8)C)([O]=C([O]95)[O]%10%12)[O]5[Gd]%14([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)C)[O]%11[Gd]5689([OH2])(OC(=O)C)[O]5[Gd]%10%11([OH2])([O]6[C@H]6[C@H]([O]8%15)[C@@H](O7)[C@H](O)[C@H](O)[C@@H]6O%11)O[C@@H]6[C@@H](O)[C@@H](O)[C@@H]7[O]8[Gd]%11%12([OH2])([OH2])([OH2])[O]%14[Gd]1%15%16([OH2])([O]%12[C@H]1[C@H]([O]3%15)[C@H]2[C@H](O)[C@@H](O)[C@@H]1O%11)([O]=C(O4)C)[O]%13C1=[O]9[Gd]2345([OH2])([O]=C(O%10)C)[O]5[Gd]89%14([OH2])([O]1%16)[O]1[Gd]8%10([OH2])([O]49[C@H]7[C@@H]6O3)[O]3[Gd]46([OH2])([OH2])([OH2])O[C@H]7[C@H]9[O]%11[Gd]3%12([OH2])(OC(=[O]6)C)[O]3[Gd]6%13([OH2])([OH2])[O]%14[Gd]%15%16%17%18([O]6%12)([O]=C(O%13)C)[O]6[Gd]%11([OH2])(OC(=O)C)([O]%17[C@@H]9[C@@H](O%15)[C@H](O)[C@H]7O)([O]=C(O%18)C)[O]7[Gd]69%11[O]6[Gd]%12%13%15%17([OH2])[O]%18[Gd]%19%20%21([OH2])[O]%22[Gd]%23%24%25%26([OH2])(OC(=O)C)[O]%27[Gd]15%28(OC(=O)C)(OC(=O)C)([O]%23C(=O)[O]%24[Gd]3%14%22([OH2])([OH2])[O]%19=C([O]%16%11)[O]%12%20)[O]([C@H]1[C@H](O)[C@H](O)[C@H](O4)[C@@H](O8)[C@@H]1[O]2%10%28)[Gd]%27([OH2])([OH2])([OH2])[O]%26[C@@H]1[C@@H]([O]%21%25)[C@H]([C@H](O)[C@H](O)[C@H]1O)O[Gd]1%18([OH2])([OH2])([OH2])O[C@H]2[C@H]([O]1%13)[C@@H]([C@@H]7[C@@H](O)[C@H]2O)[O]9[Gd]12345([OH2])[O]7[Gd]89%10([OH2])([O]=C(O4)C)O[C@H]4[C@H]([O]39)[C@H]3[O]2[Gd]629([O]1%15)(OC(=O)C)([O]=C(O%17)C)[O]1[Gd]6([OH2])([OH2])([OH2])(O[C@@H]([C@H]3[O]26)[C@@H]4O)[O]2[Gd]1346([OH2])[O]1[Gd]%11%12([OH2])[OH][Gd]([OH2])([OH2])([OH2])(O[C@H]%13[C@H]([O]3%11)[C@@H]2[C@H](O)[C@H](O)[C@@H]%13O)O[C@H]2[C@@H]3[O]%11[Gd]%13%14([OH2])(OC(=O)C)[O]%15[Gd]%16%17%18%19[O]%20[Gd]7%21([O]([Gd]1([OH]%16)([OH2])([OH2])([O]4C(=[O]5%21)[O]96)[O]%12C(=[O][Gd]%11([OH2])OC(=O)C)O%13)[Gd]%20([OH2])([OH2])([OH2])[O]=C(O%17)C)([OH2])([O]%10[C@H]1[C@H](O%18)[C@H](O[Gd]%15([OH2])([O]%14[C@H]3[C@H](O)[C@@H](O)[C@H]2O)[O]=C(O%19)C)[C@H](O)[C@@H](O)[C@@H]1O)OC(=[O]8)C.O.O.O.O.O.O.OC(=O)C
Title of publication	A Gigantic Molecular Wheel of {Gd<sub>140</sub>}: A New Member of the Molecular Wheel Family.
Authors of publication	Zheng, Xiu-Ying; Jiang, You-Hong; Zhuang, Gui-Lin; Liu, Da-Peng; Liao, Hong-Gang; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18178 - 18181
a	20.175 ± 0.004 Å
b	53.239 ± 0.011 Å
c	54.291 ± 0.011 Å
α	81.53 ± 0.03°
β	83.58 ± 0.03°
γ	81.62 ± 0.03°
Cell volume	56818 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2047
Residual factor for significantly intense reflections	0.1269
Weighted residual factors for significantly intense reflections	0.3581
Weighted residual factors for all reflections included in the refinement	0.4011
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.70045 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241945 (current)	2019-11-25	cif/ Adding structures of 4131793 via cif-deposit CGI script.	4131793.cif