Crystallography Open Database

Information card for entry 4301907

4301906 << 4301907 >> 4301908

Preview

Coordinates	4301907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H101.6 Cu16 F36 N96 O54.8 S12
Calculated formula	C136 H96 Cu16 F24 N96 O40 S8
SMILES	C12c3ccc4[n]5[n]3[Cu]367[O]1[Cu]189([n]%10cccnc%10C(N)=[N]1N=2)[N](N=C1[O]8[Cu]28%10[n]%11[n]%12c(C%13=N[N]%14=C(c%15[n](cccn%15)[Cu]%15%16%17%14[N](N=C%14[O]%16[Cu]%16%18%19[n]%20[n]%21c(C%22=N[N]%23=C(c%24[n](cccn%24)[Cu]%24%25%26%23[N](N=C%23[O]%25[Cu]%25%27%28[n]%29[n]%30c(C%31=N[N]%32[Cu]%33%34%35([N](N=C4[O]%33[Cu]4%335[O]5C(=N[N]4=C(c4[n]%33cccn4)N)c4ccc%33C%36=N[N]%37=C(c%38nccc[n]%38[Cu]%21%37([O]%36[Cu]%21%36[n]%33[n]4[Cu]45[O]5C(=N[N]%33=C(c%37nccc[n]%37[Cu]5%30%33[O]%31%34)N)c5ccc%30C(=N[N]%10=C(c%10[n]8cccn%10)N)[O]2[Cu]2([O]3C(=N[N]6=C(c3nccc[n]73)N)c3ccc6C(=N[N]%19=C(c7[n]%18cccn7)N)[O]%16[Cu]7([O]8C(=N[N]%10=C(c%16nccc[n]%16[Cu]8%12%10[O]%13%15)N)c8ccc(C(=N[N]%28=C(c%10[n]%27cccn%10)N)[O]%25%36)[n]%21[n]78)[n]6[n]23)[n]%30[n]54)[O]%22%24)N)=C(N)c2nccc[n]%352)[n]2cccnc2C=%32N)ccc%23%29)=C(c2nccc[n]%262)N)N)ccc%14%20)=C(c2nccc[n]%172)N)N)ccc1%11)=C(c1nccc[n]91)N.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
Authors of publication	Louise N. Dawe; Konstantin V. Shuvaev; Laurence K. Thompson
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	3323 - 3341
a	23.579 ± 0.003 Å
b	23.579 ± 0.003 Å
c	22.196 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	12340 ± 2 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 2 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1334
Residual factor for significantly intense reflections	0.1133
Weighted residual factors for significantly intense reflections	0.319
Weighted residual factors for all reflections included in the refinement	0.34
Goodness-of-fit parameter for all reflections included in the refinement	1.245
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4301907.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301907.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301907.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301907.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301907.cif