Crystallography Open Database

Information card for entry 4317695

Preview

Coordinates	4317695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Co2 Fe N O7 P Se
Calculated formula	C24 H14 Co2 Fe N O7 P Se
SMILES	[Fe]12([Co]34([Co]1([Se]23)([P](c1[n]4cccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Reactivity of the Heterometallic Clusters [HMCo3(CO)12] and [Et4N][MCo3(CO)12] (M = Fe, Ru) toward Phosphine Selenides, Including Selenium Transfer. Crystal Structures of [HRuCo3(CO)7(μ-CO)3(μ-dppy)], [MCo2(μ3-Se)(CO)7(μ-dppy)], and [RuCo2(μ3-Se)(CO)7(μ-dppm)] [dppy = Ph2(2-C5H4N)P, dppm = Ph2PCH2PPh2]
Authors of publication	Pierre Braunstein; Claudia Graiff; Chiara Massera; Giovanni Predieri; Jacky Rosé; Antonio Tiripicchio
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1372 - 1382
a	12.206 ± 0.004 Å
b	21.226 ± 0.005 Å
c	11.276 ± 0.004 Å
α	90°
β	115.96 ± 0.06°
γ	90°
Cell volume	2626.7 ± 1.9 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
179256 (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 4/31/76.	4317695.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.	4317695.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317695.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317695.cif
13973	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317695 via cif-deposit CGI script.	4317695.cif