Crystallography Open Database

Information card for entry 4308588

Preview

Coordinates	4308588.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ammonium-tetracyanoborate
Formula	C8 H12 B N5 O
Calculated formula	C8 H12 B N5 O
SMILES	[B](C#N)(C#N)(C#N)C#N.C1CCCO1.[NH4+]
Title of publication	Tetracyanoborate Salts M[B(CN)4] with M = Singly Charged Cations: Properties and Structures
Authors of publication	Torsten Küppers; Eduard Bernhardt; Helge Willner; Henning W. Rohm; Martin Köckerling
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1015 - 1022
a	8.831 ± 0.001 Å
b	9.366 ± 0.002 Å
c	15.061 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1245.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2179
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308588.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.	4308588.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308588.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308588.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4308588.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308588.cif