Crystallography Open Database

Information card for entry 4321854

Preview

Coordinates	4321854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H48 F20 Ga Mn O P4
Calculated formula	C45 H48 F20 Ga Mn O P4
SMILES	[Ga](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Mn]12([P](CC)(CC)CC[P]1(CC)CC)([P](CC)(CC)CC[P]2(CC)CC)C#[O]
Title of publication	Reversible Displacement of Polyagostic Interactions in 16e [Mn(CO)(R2PC2H4PR2)2]+ by H2, N2, and SO2. Binding and Activation of η2-H2 trans to CO Is Nearly Invariant to Changes in Charge and cis Ligands
Authors of publication	Wayne A. King; Brian L. Scott; Juergen Eckert; Gregory J. Kubas
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1069 - 1084
a	12.987 ± 0.002 Å
b	14.942 ± 0.002 Å
c	15.622 ± 0.002 Å
α	105.184 ± 0.006°
β	109.207 ± 0.008°
γ	103.632 ± 0.007°
Cell volume	2584.8 ± 0.7 Å³
Cell temperature	197 K
Ambient diffraction temperature	197 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for all reflections	0.1581
Weighted residual factors for significantly intense reflections	0.1462
Goodness-of-fit parameter for all reflections	1.179
Goodness-of-fit parameter for significantly intense reflections	1.235
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321854.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.	4321854.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321854.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321854.cif
19665	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321854 via cif-deposit CGI script.	4321854.cif