Crystallography Open Database

Information card for entry 4319157

4319156 << 4319157 >> 4319158

Preview

Coordinates	4319157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Cl6 N4 O2 P2 Re2
Calculated formula	C52 H48 Cl6 N4 O2 P2 Re2
SMILES	c1c[n]2[Re]([O]=P(c3ccccc3)(c3ccccc3)CCP(=[O][Re]3([n]4c(cccc4)C=[N]3c3ccc(cc3)C)(Cl)(Cl)Cl)(c3ccccc3)c3ccccc3)(Cl)(Cl)(Cl)[N](=Cc2cc1)c1ccc(cc1)C
Title of publication	Oxygen Atom Transfer from Nitrogenous ReVO Reagents to Diphosphines and Subsequent Transformations. Rhenium(III) Products and Reaction Models
Authors of publication	Sibaprasad Bhattacharyya; Indranil Chakraborty; Bimal Kumar Dirghangi; Animesh Chakravorty
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	286 - 293
a	19.767 ± 0.012 Å
b	12.868 ± 0.006 Å
c	22.205 ± 0.017 Å
α	90°
β	101.76 ± 0.06°
γ	90°
Cell volume	5530 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections	0.1392
Weighted residual factors for significantly intense reflections	0.1112
Goodness-of-fit parameter for all reflections	1.032
Goodness-of-fit parameter for significantly intense reflections	1.112
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
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319157.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.	4319157.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319157.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319157.cif
15889	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319157 via cif-deposit CGI script.	4319157.cif