Crystallography Open Database

Information card for entry 7023565

Preview

Coordinates	7023565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C205 H145 F36 Fe17 N71 O16 P6
Calculated formula	C189 H117 F36 Fe17 N63 O16 P6
SMILES	c1c2c3cc4c5[n]6[Fe]789[n]4n3[Fe]34%10([n]2ccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n]3c(ccc1)c1n%11[Fe]%12%1323[O]2[Fe]3%14%15([n]%16n%17c%18c%19[n](cccc%19)[Fe]%19%20%21%17[n]%17ccccc%17c%17cc%22c%23[n]%24c(c%25cc%26c%27cccc[n]%27[Fe]%27%28%29%30n%26[n]%25[Fe]%25%24([n]%22n%19%17)[O]4[Fe]4%17%19([O]7[Fe]7%22([n]%24ccccc%24c%24n7[n]7c(c%24)c%24[n]%26c(ccc%24)c%24n([Fe]27%26([O]%10%19)[n]2n%14c(c7[n]3c(c%16c%18)ccc7)cc2c2ccccn2)[n]%13c(c%24)c2ccccn2)([n]2ccccc2c2cc3c7[n]%10c(c%13cc%14c%16cccc[n]%16[Fe]%16%18%19%24n%14[n]%13[Fe]%10([n]3n%222)([O]%204)[O]2[Fe]34([O]%25%19)([O]9%29)[O]9[Fe]%10%132([n]2ccccc2c2cc(c6ccc5)[n]8n%102)[n]2ccccc2c2n%13[n]5c(c2)c2[n]6c(ccc2)c2n8[Fe]%1056([O]%243)[O]3[Fe]569([n]9n%28c(c%13[n]%27cccc%13)cc9c9[n]5c(ccc9)c5n6[n]%10c(c5)c5ccccn5)[n]5n6c(c9[n]%10c(c%13[n](n%18c(c%14[n]%16cccc%14)c%13)[Fe]36%10([O]%304)[n]8c(c2)c2ccccn2)ccc9)cc5c2ccccn2)ccc7)[O]%15%17)[O]%12%21)ccc%23)[n]%11c(c1)c1ccccn1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Triple-stranded ferric helices: a π-π interaction-driven structural hierarchy of Fe5, Fe7, and Fe17 clusters.
Authors of publication	Shiga, Takuya; Noguchi, Mao; Sato, Hiroki; Matsumoto, Takuto; Newton, Graham N.; Oshio, Hiroki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	45
Pages of publication	16185 - 16193
a	28.011 ± 0.0017 Å
b	28.011 ± 0.0017 Å
c	25.438 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	17285 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2141
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179940 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/35.	7023565.cif
90569	2013-11-18	cif/ Adding structures of 7023563, 7023564, 7023565 via cif-deposit CGI script.	7023565.cif