Crystallography Open Database

Information card for entry 7050633

Preview

Coordinates	7050633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F4 I2 N2 S2
Calculated formula	C18 H14 F4 I2 N2 S2
SMILES	IC(C(I)(F)F)(F)F.n1c2c(sc1C)cccc2.n1c2c(sc1C)cccc2
Title of publication	Fluorine-containing donor-acceptor complexes: crystallographic study of the interactions between electronegative atoms (N, O, S) and halogen atoms (I, Br)
Authors of publication	Chu, Qianli; Wang, Zheming; Huang, Qichen; Yan, Chunhua; Zhu, Shizheng
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	10
Pages of publication	1522
a	6.916 ± 0.0005 Å
b	7.7021 ± 0.0005 Å
c	10.6364 ± 0.0007 Å
α	80.528 ± 0.004°
β	78.781 ± 0.004°
γ	85.991 ± 0.004°
Cell volume	547.75 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180060 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/06.	7050633.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.	7050633.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050633.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050633.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050633.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7050633.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050633.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050633.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050633.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050633.cif