Crystallography Open Database

Information card for entry 4301904

4301903 << 4301904 >> 4301905

Preview

Coordinates	4301904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H106 Mn5 N72 O42 Zn4
Calculated formula	C102 H78 Mn5 N70 O24 Zn4
SMILES	c1[n]2c(C(N)=[N]3N=C4c5cccc6[n]5[Zn]5789[O]4[Mn]4%1023[N](N=C2[O]4[Zn]34%11%12[n]%13c(C%14=N[N]%15=C(c%16[n](cccn%16)[Mn]%16%17%15([N](N=C%15[O]%16[Zn]%16%18%19%20[n]%21c(C%22=N[N]%23=C(c%24[n](cccn%24)[Mn]%24%25%23([N](N=C%23[O]%24[Zn]%24%26%27([n]%28c(C%29=N[N]%30=C(c%31[n](cccn%31)[Mn]%31%32%30([N](N=C6[O]5%31)=C(N)c5nccc[n]%325)[O]%24%29)N)cccc%23%28)[O]5[Mn]6%23%24([O]7C(=N[N]9=C(c7[n]8cccn7)N)c7cccc([n]67)C(=N[N]%20=C(c6[n]%19cccn6)N)[O]%18%23)[O]4C(=N[N]%12=C(c4[n]%11cccn4)N)c4cccc(C5=N[N]%27=C(c5[n]%26cccn5)N)[n]%244)=C(N)c4nccc[n]%254)[O]%16%22)N)cccc%15%21)=C(N)c4nccc[n]%174)[O]3%14)N)cccc2%13)=C(N)c2nccc[n]%102)ncc1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=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	27.958 ± 0.003 Å
b	27.958 ± 0.003 Å
c	39.801 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	31110 ± 6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1292
Residual factor for significantly intense reflections	0.1168
Weighted residual factors for significantly intense reflections	0.2769
Weighted residual factors for all reflections included in the refinement	0.2855
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
179057 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/19.	4301904.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301904.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301904.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.	4301904.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301904.cif