Crystallography Open Database

Information card for entry 7012935

Preview

Coordinates	7012935.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(Cl)2(4,7-phen)2]
Chemical name	Dibromo-bis(4,7-phenanthroline)copper(II)
Formula	C24 H16 Br2 Cu N4
Calculated formula	C24 H16 Br2 Cu N4
SMILES	c1cc[n]([Cu](Br)([n]2cccc3c4cccnc4ccc23)Br)c2ccc3ncccc3c12
Title of publication	The rule of 4,7-phenanthroline in coordination polymer construction
Authors of publication	Barnett, Sarah A.; Blake, Alexander J.; Champness, Neil R.; Wilson, Claire
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	12
Pages of publication	2387 - 2394
a	5.4065 ± 0.0006 Å
b	18.709 ± 0.002 Å
c	10.7551 ± 0.0012 Å
α	90°
β	103.348 ± 0.002°
γ	90°
Cell volume	1058.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
297162 (current)	2025-01-07	Updated bibliographic information in entries 7012929-7012936.	7012935.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7012935.cif
179833	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012935.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.	7012935.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012935.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012935.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7012935.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.	7012935.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012935.cif