Crystallography Open Database

Information card for entry 7110813

Preview

Coordinates	7110813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H60 Fe N4 O9
Calculated formula	C64 H60 Fe N4 O9
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C)[cH]1[cH]8[cH]7[cH]6[cH]51.Oc1cc(O)c2cc1C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
Title of publication	Entrapment of ferrocenes within supramolecular, deep-cavity resorcin[4]arenes
Authors of publication	MacGillivray, Leonard R.; Spinney, Heather A.; Reid, Jennifer L.; Ripmeester, John A.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	6
Pages of publication	517
a	18.4773 ± 0.0007 Å
b	11.7424 ± 0.0005 Å
c	26.0855 ± 0.001 Å
α	90°
β	107.794 ± 0.001°
γ	90°
Cell volume	5389 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0522
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for all reflections	0.0931
Weighted residual factors for significantly intense reflections	0.0843
Goodness-of-fit parameter for all reflections	1.066
Goodness-of-fit parameter for significantly intense reflections	1.126
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
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110813.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110813.cif
95930	2014-01-28	cif/ Adding structures of 7110813, 7110814, 7110815 via cif-deposit CGI script.	7110813.cif