Crystallography Open Database

Information card for entry 4327581

Preview

Coordinates	4327581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H150 Be3 Cl2 Co4 O45 P12
Calculated formula	C70 Be3 Cl2 Co4 O45 P12
SMILES	[Co]12345(P(OCC)(OCC)=[O][Be]67[O]=P([Co]89%10%11(P(=[O]6)(OCC)OCC)(P(=[O]7)(OCC)OCC)[cH]6[cH]%10[cH]%11[cH]8[cH]96)(OCC)OCC)(P(OCC)(OCC)=[O][Be]([O]=P1(OCC)OCC)[O]=P([Co]1678([P](=[O][Be]9%10[O]=P([Co]%11%12%13%14(P(=[O]9)(OCC)OCC)(P(=[O]%10)(OCC)OCC)[cH]9[cH]%11[cH]%13[cH]%14[cH]%129)(OCC)OCC)(OCC)OCC)(P(=O)(OCC)OCC)[cH]9[cH]1[cH]6[cH]7[cH]89)(OCC)OCC)[cH]1[cH]2[cH]3[cH]4[cH]51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC
Title of publication	Beryllium(II) Complexes of the Kläui Tripodal Ligand Cyclopentadienyltris(diethylphosphito-P)cobaltate(-)
Authors of publication	Pierluigi Barbaro; Franco Cecconi; Dainis Dakternieks; Sixto Dominguez; Andrew Duthie; Carlo A. Ghilardi; Stefano Midollini; Annabella Orlandini; Alberto Vacca
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2725 - 2729
a	22.719 ± 0.008 Å
b	19.648 ± 0.007 Å
c	14.758 ± 0.005 Å
α	96.3 ± 0.05°
β	82.48 ± 0.05°
γ	107.93 ± 0.05°
Cell volume	6197 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2029
Residual factor for significantly intense reflections	0.1744
Weighted residual factors for all reflections	0.4087
Weighted residual factors for significantly intense reflections	0.3882
Goodness-of-fit parameter for all reflections	2.979
Goodness-of-fit parameter for significantly intense reflections	3.439
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179378 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/75.	4327581.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.	4327581.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327581.cif
61403	2012-07-04	cif/ Adding structures of 4327581 via cif-deposit CGI script.	4327581.cif