Crystallography Open Database

Information card for entry 7027411

Preview

Coordinates	7027411.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tris(copper bromide) triazine
Chemical name	Tris(copper bromide) 1,3,5-triazine
Formula	C3 H3 Br3 Cu3 N3
Calculated formula	C3 H3 Br3 Cu3 N3
Title of publication	Controlling copper(I) halide framework formation using N-donor bridging ligand symmetry: use of 1,3,5-triazine to construct architectures with threefold symmetry
Authors of publication	Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Cooke, Paul A.; Deveson, Anne M.; Fenske, Dieter; Hubberstey, Peter; Li, Wan-Sheung; Schröder, Martin
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	13
Pages of publication	2103
a	16.096 ± 0.003 Å
b	6.518 ± 0.0013 Å
c	18.01 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1889.5 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
211332 (current)	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.	7027411.cif
179980	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027411.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7027411.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.	7027411.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 {}'	7027411.cif
95355	2014-01-28	cif/ Adding structures of 7027411, 7027412, 7027413, 7027414 via cif-deposit CGI script.	7027411.cif