Crystallography Open Database

Information card for entry 7028090

Preview

Coordinates	7028090.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-ferrocenylethanol
Formula	C12 H14 Fe O
Calculated formula	C12 H14 Fe O
SMILES	[cH]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[c]2([cH]9[cH]38)C(O)C
Title of publication	Influence of the ferrocene substituent on C‒O bonds at the α position. Results from low-temperature X-ray structural studies
Authors of publication	R. Pool, Brett; Sun, Chee-Chung; M. White, Jonathan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	8
Pages of publication	1269
a	23.132 ± 0.002 Å
b	23.132 ± 0.002 Å
c	7.572 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4051.7 ± 0.7 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	4
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for all reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0537
Goodness-of-fit parameter for all reflections	0.981
Goodness-of-fit parameter for significantly intense reflections	0.988
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7028090.cif
179986	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 7/02/80.	7028090.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.	7028090.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7028090.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 {}'	7028090.cif
97583	2014-01-29	cif/ Adding structures of 7028087, 7028088, 7028089, 7028090 via cif-deposit CGI script.	7028090.cif