Crystallography Open Database

Information card for entry 4319131

4319130 << 4319131 >> 4319132

Preview

Coordinates	4319131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Cl2 Co N6 O11
Calculated formula	C30 H22 Cl2 Co N6 O11
SMILES	[Co]1234([n]5c(c6[n]3cccc6)cc(O)cc5c3[n]4cccc3)[n]3c(c4[n]1cccc4)cc(O)cc3c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	[CoII(4-terpyridone)2]X2: A Novel Cobalt(II) Spin Crossover System [4-Terpyridone = 2,6-Bis(2-pyridyl)-4(1H)-pyridone]
Authors of publication	Ana B. Gaspar; M. Carmen Muñoz; Virginie Niel; José Antonio Real
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	9 - 10
a	8.7978 ± 0.0009 Å
b	9.0493 ± 0.0014 Å
c	20.303 ± 0.002 Å
α	90°
β	98.049 ± 0.007°
γ	90°
Cell volume	1600.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections	0.1516
Weighted residual factors for significantly intense reflections	0.1257
Goodness-of-fit parameter for all reflections	1.06
Goodness-of-fit parameter for significantly intense reflections	1.101
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
179271 (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 4/31/91.	4319131.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.	4319131.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319131.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319131.cif
15863	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319131 via cif-deposit CGI script.	4319131.cif