Crystallography Open Database

Information card for entry 4316102

Preview

Coordinates	4316102.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetramethylammonium hdimethyltetrafluorophosphate
Formula	C6 H18 F4 N P
Calculated formula	C6 H18 F4 N P
SMILES	CP(C)(F)(F)(F)F.C[N+](C)(C)C
Title of publication	Preparation and Properties of Dimethyltetrafluorophosphate
Authors of publication	Christian Hohenstein; Andreas Kornath; Frank Neumann; Ralf Ludwig
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6421 - 6427
a	13.035 ± 0.003 Å
b	7.998 ± 0.002 Å
c	10.238 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1067.4 ± 0.4 Å³
Cell temperature	157 ± 2 K
Ambient diffraction temperature	157 ± 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	0.0784
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections	0.2132
Weighted residual factors for significantly intense reflections	0.0797
Goodness-of-fit parameter for all reflections	0.945
Goodness-of-fit parameter for significantly intense reflections	1.088
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179241 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/61.	4316102.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.	4316102.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316102.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316102.cif
9278	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316102 via cif-deposit CGI script.	4316102.cif