Crystallography Open Database

Information card for entry 4084093

Preview

Coordinates	4084093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 B Cr4 F4 O4
Calculated formula	C40 H60 B Cr4 F4 O4
SMILES	[B](F)(F)(F)[F-].[O]12[Cr]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Cr]45681([O]1[Cr]29%10%11%12([O]7[Cr]3127%13%14[c]1([c]2([c]7([c]%13([c]%141C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]4([c]5([c]6([c]81C)C)C)C)C
Title of publication	Organometallic Oxides: Oxidation of the Cubane [(η-C5R5)Cr(μ3-O)]4and the Structures and Magnetic Properties of the Salts {[(η-C5R5)Cr(μ3-O)]4}{tcnq} and {[(η-C5R5)Cr(μ3-O)]4}{BF4}
Authors of publication	Allen, Daryl P.; Bottomley, Frank; Day, Robert W.; Decken, Andreas; Sanchez, Victor; Summers, David A.; Thompson, Robert C.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	9
Pages of publication	1840
a	11.587 ± 0.003 Å
b	11.587 ± 0.003 Å
c	15.151 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2034.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1977
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1446
Weighted residual factors for significantly intense reflections	0.1021
Goodness-of-fit parameter for all reflections	1.033
Goodness-of-fit parameter for significantly intense reflections	1.195
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178729 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40.	4084093.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.	4084093.cif
120818	2014-07-26	cif/ Adding structures of 4084093, 4084094 via cif-deposit CGI script.	4084093.cif