Crystallography Open Database

Information card for entry 4321986

4321985 << 4321986 >> 4321987

Preview

Coordinates	4321986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H34 Cl4 Cu2 N6
Calculated formula	C12 Cl4 Cu2 N6
SMILES	[Cu]123([NH2]CCC[NH]2CCC[NH2]1)[Cl][Cu]12([NH2]CCC[NH]2CCC[NH2]1)[Cl]3.[Cl-].[Cl-]
Title of publication	Synthesis, Structure, and Magnetic Properties of a New Chloro-Bridged Dimer [Cu2(dpt)2Cl2]Cl2 with an Unusual Structure and Ferromagnetic Coupling
Authors of publication	Montserrat Rodríguez; Antoni Llobet; Montserrat Corbella; Arthur E. Martell; Joseph Reibenspies
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2328 - 2334
a	17.201 ± 0.002 Å
b	10.873 ± 0.002 Å
c	11.835 ± 0.002 Å
α	90°
β	99.72 ± 0.01°
γ	90°
Cell volume	2181.7 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.34
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176337 (current)	2016-02-10	cif/4/32/ (antanas@kurmis) Adding the _diffrn_radiation_type data item value after consulting the original publication and replacing old _[local]_cod_* tags with their new replacement tags for entry 4321986.	4321986.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.	4321986.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4321986.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321986.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321986.cif
37632	2012-03-04	smi/4 Adding SMILES for fixed false C-centred radicals	4321986.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321986.cif
19875	2011-05-30	../uploads/cif-deposit/cod/cif Adding structures of 4321986 via cif-deposit CGI script.	4321986.cif