Crystallography Open Database

Information card for entry 7010177

Preview

Coordinates	7010177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ferrocenylguaiazulenyliumtetrafluoroborat
Formula	C28 H31 B F4 Fe O0.5
Calculated formula	C27.2 H27 B F4 Fe O0.3
Title of publication	Azulenylium and guaiazulenylium cations as novel accepting moieties in extended sesquifulvalene type D‒π‒A NLO chromophores †
Authors of publication	Farrell, Tony; Meyer-Friedrichsen, Timo; Malessa, Maik; Haase, Detlev; Saak, Wolfgang; Asselberghs, Inge; Wostyn, Kurt; Clays, Koen; Persoons, André; Heck, Jürgen; Manning, Anthony R.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	1
Pages of publication	29
a	11.2096 ± 0.0001 Å
b	10.2163 ± 0.0002 Å
c	22.1867 ± 0.0002 Å
α	90°
β	103.343 ± 0.001°
γ	90°
Cell volume	2472.25 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010177.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.	7010177.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 {}'	7010177.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010177.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010177.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7010177.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010177.cif