Crystallography Open Database

Information card for entry 1513721

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Coordinates	1513721.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513721.cif
105116	2014-03-11	cif/ Adding structures of 1513717, 1513718, 1513719, 1513720, 1513721 via cif-deposit CGI script.	1513721.cif