Crystallography Open Database

Information card for entry 4076847

Preview

Coordinates	4076847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H36 Cr N6 O4
Calculated formula	C16 H36 Cr N6 O4 P2
SMILES	[Cr]([P](N(C)C)(N(C)C)N(C)C)([P](N(C)C)(N(C)C)N(C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Ligand Substitution Processes on Carbonylmetal Derivatives. 3.1Reaction of Hydridopentacarbonylchromates with Phosphines
Authors of publication	Brunet, Jean-Jacques; Diallo, Ousmane; Donnadieu, Bruno; Roblou, Emmanuel
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	16
Pages of publication	3388
a	15.4663 ± 0.0013 Å
b	13.7007 ± 0.0011 Å
c	23.544 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4989 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4076847.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4076847.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076847.cif
54087	2012-04-20	cif/ Adding structures of 4076846, 4076847 via cif-deposit CGI script.	4076847.cif