Crystallography Open Database

Information card for entry 4113367

Preview

Coordinates	4113367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 B8 Fe O2 P
Calculated formula	C14 H21 B8 Fe O2 P
SMILES	[Fe]1234([P]56([BH]789[BH]%10%11%12[BH]%13%147[BH]7%15%10[BH2]%10%13([BH]%137([BH]%12%15([BH]58%11)[H]%13)[H]%10)[CH]69%14)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
Title of publication	Syntheses and Structural Characterizations of endo-η1-, exo-η1-, η4-, η5-, and η6-Metallaphosphamonocarbaborane Complexes Derived from a Versatile New Polyborane Ligand: exo-6-R-arachno-6,7-PCB8H12
Authors of publication	Daniel E. Kadlecek; Alexandra M. Shedlow; Sang Ook Kang; Patrick J. Carroll; Larry G. Sneddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	212 - 220
a	11.8876 ± 0.0003 Å
b	17.2869 ± 0.0004 Å
c	9.3156 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1914.35 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections	0.0664
Weighted residual factors for significantly intense reflections	0.0645
Goodness-of-fit parameter for all reflections	1.141
Goodness-of-fit parameter for significantly intense reflections	1.141
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
178904 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33.	4113367.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.	4113367.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113367.cif
66597	2012-09-12	cif/ Adding structures of 4113367 via cif-deposit CGI script.	4113367.cif