Information card for entry 1513721

Structure parameters

• Formula: C549 H930 Cr42 F48 N6 Ni6 O207 Zn4
• Calculated formula: C549 H930 Cr42 F48 N6 Ni6 O207 Zn4
• SMILES: [Ni]123OC(=[O][Cr]45(F)([F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr](F)([O]=C(O%14)C(C)(C)C)([O]=C(O%15)C(C)(C)C)([O]=C(O2)C(C)(C)C)[O]=C(O3)c2cc(ccc2)C2=[O][Zn]3%14%15%16[O]=C(c%17cc(C%18=[O][Cr]%19%20%21([F][Cr]%22%23([F][Cr]%24%25([F][Cr]%26%27([F][Cr]%28%29([F][Cr]%30%31([F][Cr]%32(F)([O]=C(O[Ni]([O]=C(O%32)C(C)(C)C)([O]=C(O%21)C(C)(C)C)O%18)C(C)(C)C)([O]=C(O%30)C(C)(C)C)[O]=C(O%31)C(C)(C)C)([O]=C(O%28)C(C)(C)C)[O]=C(O%29)C(C)(C)C)([O]=C(O%26)C(C)(C)C)[O]=C(O%27)C(C)(C)C)([O]=C(O%24)C(C)(C)C)[O]=C(O%25)C(C)(C)C)([O]=C(O%22)C(C)(C)C)[O]=C(O%23)C(C)(C)C)([O]=C(O%19)C(C)(C)C)[O]=C(O%20)C(C)(C)C)F)ccc%17)O[Zn]%17%18%19%15OC(c%15cc(C%20=[O][Cr]%21%22%23([F][Cr]%24%25([F][Cr]%26%27([F][Cr]%28%29([F][Cr]%30%31([F][Cr]%32%33([F][Cr]%34%35([F][Ni]([O]=C(O%34)C(C)(C)C)([O]=C(O%35)C(C)(C)C)([O]=C(O%23)C(C)(C)C)O%20)([O]=C(O%32)C(C)(C)C)[O]=C(O%33)C(C)(C)C)([O]=C(O%30)C(C)(C)C)[O]=C(O%31)C(C)(C)C)([O]=C(O%28)C(C)(C)C)[O]=C(O%29)C(C)(C)C)([O]=C(O%26)C(C)(C)C)[O]=C(O%27)C(C)(C)C)([O]=C(O%24)C(C)(C)C)[O]=C(O%25)C(C)(C)C)([O]=C(O%21)C(C)(C)C)[O]=C(O%22)C(C)(C)C)F)ccc%15)O[Zn]%15%14%18([O]=C(c%14cc(C%18=[O][Cr]%20%21%22([F][Cr]%23%24([F][Cr]%25%26([F][Cr]%27%28([F][Cr]%29%30([F][Cr]%31%32([F][Cr]%33(F)([O]=C(O[Ni]([O]=C(O%33)C(C)(C)C)([O]=C(O%22)C(C)(C)C)O%18)C(C)(C)C)([O]=C(O%31)C(C)(C)C)[O]=C(O%32)C(C)(C)C)([O]=C(O%29)C(C)(C)C)[O]=C(O%30)C(C)(C)C)([O]=C(O%27)C(C)(C)C)[O]=C(O%28)C(C)(C)C)([O]=C(O%25)C(C)(C)C)[O]=C(O%26)C(C)(C)C)([O]=C(O%23)C(C)(C)C)[O]=C(O%24)C(C)(C)C)([O]=C(O%20)C(C)(C)C)[O]=C(O%21)C(C)(C)C)F)ccc%14)O3)[O]=C(c3cc(C%14=[O][Cr]%18%20%21([F][Cr]%22%23([F][Cr]%24%25([F][Cr]%26%27([F][Cr]%28%29([F][Cr]%30%31([F][Cr]%32(F)([O]=C(O[Ni]([O]=C(O%32)C(C)(C)C)([O]=C(O%21)C(C)(C)C)O%14)C(C)(C)C)([O]=C(O%30)C(C)(C)C)[O]=C(O%31)C(C)(C)C)([O]=C(O%28)C(C)(C)C)[O]=C(O%29)C(C)(C)C)([O]=C(O%26)C(C)(C)C)[O]=C(O%27)C(C)(C)C)([O]=C(O%24)C(C)(C)C)[O]=C(O%25)C(C)(C)C)([O]=C(O%22)C(C)(C)C)[O]=C(O%23)C(C)(C)C)([O]=C(O%18)C(C)(C)C)[O]=C(O%20)C(C)(C)C)F)ccc3)O[Zn](O2)([O]=C(c2cc(C3=[O][Cr]%14%18%20([F][Cr]%21%22([F][Cr]%23%24([F][Cr]%25%26([F][Cr]%27%28([F][Cr]%29%30([F][Cr]%31(F)([O]=C(O[Ni]([O]=C(O%31)C(C)(C)C)([O]=C(O%20)C(C)(C)C)O3)C(C)(C)C)([O]=C(O%29)C(C)(C)C)[O]=C(O%30)C(C)(C)C)([O]=C(O%27)C(C)(C)C)[O]=C(O%28)C(C)(C)C)([O]=C(O%25)C(C)(C)C)[O]=C(O%26)C(C)(C)C)([O]=C(O%23)C(C)(C)C)[O]=C(O%24)C(C)(C)C)([O]=C(O%21)C(C)(C)C)[O]=C(O%22)C(C)(C)C)([O]=C(O%14)C(C)(C)C)[O]=C(O%18)C(C)(C)C)F)ccc2)O%17)[O]%16%19%15)([O]=C(O%12)C(C)(C)C)[O]=C(O%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)[O]=C(O%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)[O]=C(O9)C(C)(C)C)([O]=C(O6)C(C)(C)C)[O]=C(O7)C(C)(C)C)([O]=C(O4)C(C)(C)C)[O]=C(O5)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C.CCC[NH2+]CCC.CCC[NH2+]CCC.CCC[NH2+]CCC.CCC[NH2+]CCC.CCC[NH2+]CCC.CCC[NH2+]CCC.c1ccc(cc1Oc1ccccc1)OCCC
• Title of publication: The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni} rings
• Authors of publication: Whitehead, George F. S.; Ferrando-Soria, Jesùs; Christie, Lorna G.; Chilton, Nicholas F.; Timco, Grigore A.; Moro, Fabrizio; Winpenny, Richard E. P.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 235
• a: 39.9717 ± 0.0015 Å
• b: 48.6332 ± 0.0016 Å
• c: 43.5363 ± 0.0015 Å
• α: 90°
• β: 91.283 ± 0.003°
• γ: 90°
• Cell volume: 84611 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1914
• Residual factor for significantly intense reflections: 0.1383
• Weighted residual factors for significantly intense reflections: 0.3749
• Weighted residual factors for all reflections included in the refinement: 0.4179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.577
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No