Crystallography Open Database

Information card for entry 4320640

4320639 << 4320640 >> 4320641

Preview

Coordinates	4320640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Br7 Cu N9
Calculated formula	C15 H21 Br7 Cu N9
SMILES	[Cu](Br)(Br)([Br])[Br-].Brc1c([nH+]c(N)cc1)N.Brc1c([nH+]c(N)cc1)N.Brc1c([nH+]c(N)cc1)N
Title of publication	Synthesis and Crystal Structures of (C5H7N3Br)3CuBr4 and (C5H8N3)CuBr2: An Isolated Tetrahedral CuBr43- Anion
Authors of publication	Shu-Hui Liu; Jhy-Der Chen; Lin-Shu Liou; Ju-Chun Wang
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6499 - 6501
a	8.1793 ± 0.0006 Å
b	24.347 ± 0.002 Å
c	13.7606 ± 0.0009 Å
α	90°
β	101.907 ± 0.001°
γ	90°
Cell volume	2681.3 ± 0.3 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	0.074
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for all reflections	0.1281
Weighted residual factors for significantly intense reflections	0.1179
Goodness-of-fit parameter for all reflections	1.123
Goodness-of-fit parameter for significantly intense reflections	1.159
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
179309 (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 4/32/06.	4320640.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.	4320640.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320640.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320640.cif
17836	2011-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4320640 via cif-deposit CGI script.	4320640.cif