Crystallography Open Database

Information card for entry 4070599

Preview

Coordinates	4070599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H53 B Co2 Mo N6 O6 P2 Se
Calculated formula	C53 H53 B Co2 Mo N6 O6 P2 Se
SMILES	[Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#C[Se][C]12[Co]34([Co]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([C]=24C(C)(C)C)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Alkynylselenolatoalkylidynes: [Mo(CSeCCR)(CO)2{HB(pzMe2)3}] (R = CMe3, SiMe3; pzMe2= 3,5-Dimethylpyrazol-1-yl)
Authors of publication	Caldwell, Lorraine M.; Hill, Anthony F.; Rae, A. David; Willis, Anthony C.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	3
Pages of publication	341
a	9.1891 ± 0.0002 Å
b	12.9671 ± 0.0004 Å
c	23.1494 ± 0.0006 Å
α	87.108 ± 0.0012°
β	81.2931 ± 0.0017°
γ	84.9957 ± 0.0015°
Cell volume	2714.26 ± 0.13 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for all reflections	0.0721
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
178594 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05.	4070599.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 {}'	4070599.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070599.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070599.cif
42583	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070599 via cif-deposit CGI script.	4070599.cif