Crystallography Open Database

Information card for entry 4116289

Preview

Coordinates	4116289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H32 Cl4 N8 O12 Re4
Calculated formula	C58 H32 Cl4 N8 O14 Re4
SMILES	c1cc2cc[n]1[Re]([n]1ccc(cc1)c1cc[n](cc1)[Re]([n]1ccc(c3cc[n](cc3)[Re]([n]3ccc(c4cc[n](cc4)[Re]([n]4ccc2cc4)(C#[O])(C#[O])(C#[O])Cl)cc3)(C#[O])(C#[O])(C#[O])Cl)cc1)(C#[O])(C#[O])(C#[O])Cl)(C#[O])(C#[O])(C#[O])Cl.O=C(C)C.O=C(C)C
Title of publication	Thin-Film Molecular Materials Based on Tetrametallic "Squares": Nanoscale Porosity and Size-Selective Guest Transport Characteristics
Authors of publication	Suzanne Bélanger; Joseph T. Hupp; Charlotte L. Stern; Robert V. Slone; David F. Watson; Thomas G. Carrell
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	557 - 563
a	22.72 ± 0.02 Å
b	22.72 ± 0.02 Å
c	13.54 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	6989 ± 10 Å³
Cell temperature	153.2 K
Ambient diffraction temperature	153.2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections	0.0656
Weighted residual factors for significantly intense reflections	0.0595
Goodness-of-fit parameter for all reflections	1.822
Goodness-of-fit parameter for significantly intense reflections	2.063
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.	4116289.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.	4116289.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116289.cif
70899	2013-01-11	cif/ Adding structures of 4116289 via cif-deposit CGI script.	4116289.cif