Crystallography Open Database

Information card for entry 7027694

Preview

Coordinates	7027694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H40 B16 Fe N2
Calculated formula	C14 H40 B16 Fe N2
SMILES	N([C]1234[BH]567[CH]89%10[Fe]%11%12%13%14%15%16%17([BH]%1858[CH]58%12[BH]27%18[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)[CH]123[BH]45%14[BH]671[BH]182[BH]2%153[BH]398[C]871(NC(C)(C)C)[BH]156[CH]5%164[BH]%1723[BH]9815)C(C)(C)C
Title of publication	Ferratricarbollide design for molecular assemblies: complexes [9,9′-(ButHN)2-commo-2,2′-M-closo-1,7,9-(C3B8H10)-1′,7′,9′-(C3B8H10)] (where M = Fe or Ru), the first examples of double-cluster metallatricarbollides †
Authors of publication	Grüner, Bohumír; Teixidor, Francesc; Viñas, Clara; Sillanpää, Reijo; Kivekäs, Raikko; Štíbr, Bohumil
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	19
Pages of publication	3337
a	11.197 ± 0.002 Å
b	12.727 ± 0.002 Å
c	18.012 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2566.8 ± 0.7 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179982 (current)	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 7/02/76.	7027694.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.	7027694.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 {}'	7027694.cif
95657	2014-01-28	cif/ Adding structures of 7027694, 7027695 via cif-deposit CGI script.	7027694.cif