Crystallography Open Database

Information card for entry 4312286

Preview

Coordinates	4312286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 B Cl F4 N3 P Ru
Calculated formula	C38 H36 B Cl F4 N3 P Ru
SMILES	[Ru]12345(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)([n]6cn(cc6)c6ccc(cc6)C#N)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[B](F)(F)(F)[F-]
Title of publication	Luminescent Piano-Stool Complexes Incorporating 1-(4-Cyanophenyl)imidazole: Synthesis, Spectral, and Structural Studies
Authors of publication	Sanjay K. Singh; Manoj Trivedi; M. Chandra; Abhaya N. Sahay; Daya Shankar Pandey
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8600 - 8608
a	12.648 ± 0.0009 Å
b	15.483 ± 0.0008 Å
c	18.528 ± 0.0017 Å
α	90 ± 0.006°
β	102.173 ± 0.006°
γ	90 ± 0.005°
Cell volume	3546.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179161 (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 4/31/22.	4312286.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.	4312286.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312286.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312286.cif
3791	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312286 via cif-deposit CGI script.	4312286.cif