Crystallography Open Database

Information card for entry 4321833

Preview

Coordinates	4321833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br4 Cu3 N4
Calculated formula	C20 H16 Br4 Cu3 N4
Title of publication	Investigations of the Copper Bromide-2,2'-Dipyridyl System: Hydrothermal Synthesis and Structural Characterization of Molecular Cu3Br4(C10H8N2)2, One-Dimensional CuBr2(C10H8N2), and Two-Dimensional [Cu2(OH)2(C10H8N2)2][Cu4Br6]
Authors of publication	Robert P. Hammond; Michael Cavaluzzi; Robert C. Haushalter; Jon A. Zubieta
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1288 - 1292
a	10.604 ± 0.002 Å
b	11.642 ± 0.003 Å
c	11.688 ± 0.003 Å
α	61.965 ± 0.005°
β	68.346 ± 0.005°
γ	69.523 ± 0.005°
Cell volume	1156 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections	0.0947
Weighted residual factors for significantly intense reflections	0.0877
Goodness-of-fit parameter for all reflections	1.051
Goodness-of-fit parameter for significantly intense reflections	1.092
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321833.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.	4321833.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4321833.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 {}'	4321833.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321833.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321833.cif
19644	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321833 via cif-deposit CGI script.	4321833.cif