Crystallography Open Database

Information card for entry 7013362

Preview

Coordinates	7013362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 B9 Fe O2
Calculated formula	C9 H17 B9 Fe O2
SMILES	[Fe]12345(C#[O])(C#[O])([B]678([BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%189%12[CH]%16([CH]7%11%18)[BH]79%17[BH]%11%14%15[BH]6%10%13[BH]87%11[H]9)[H]5)[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	Metallaheteroborane chemistry: Part 16.Part 15: ref. 1. Contrasting metal to heteroborane bonding modes in isoelectronic {MC2B9} and {MAs2B9} clusters. Synthesis and characterisation of [9-{Fe(CO)2(?5-C5H5)}-nido-7,8-C2B9H12], [7-{Fe(CO)2(?5-C5H5)}-nido-7,8-As2B9H10] and [7-{M(CO)2(?7-C7H7)}-nido-7,8-As2B9H10], where M is Mo or W
Authors of publication	Bould, Jonathan; Kennedy, John D.; Ferguson, George; Tony Deeney, F.; O'Riordan, Gerald M.; Spalding, Trevor R.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	23
Pages of publication	4557
a	6.8776 ± 0.0004 Å
b	9.9354 ± 0.0005 Å
c	11.7304 ± 0.0013 Å
α	86.065 ± 0.006°
β	78.903 ± 0.008°
γ	74.073 ± 0.005°
Cell volume	756.27 ± 0.11 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179837 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/33.	7013362.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.	7013362.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	7013362.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7013362.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7013362.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7013362.cif