Crystallography Open Database

Information card for entry 4320703

4320702 << 4320703 >> 4320704

Preview

Coordinates	4320703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 Cl2 Cr N9 Ni O12 P
Calculated formula	C27 H35 Cl2 Cr N9 Ni O12 P
SMILES	[Ni]12345[n]6c7P8c9[n]2c(ccc9)C=[N]3O[Cr]23(O[N]1=Cc6ccc7)(O[N]5=Cc1[n]4c8ccc1)[N]1(CC[N]2(CC[N]3(CC1)C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Tris(pyridinealdoximato)metal Complexes as Ligands for the Synthesis of Asymmetric Heterodinuclear CrIIIM Species [M = Zn(II), Cu(II), Ni(II), Fe(II), Mn(II), Cr(II), Co(III)]: A Magneto-Structural Study
Authors of publication	Sylvia Ross; Thomas Weyhermüller; Eckhard Bill; Karl Wieghardt; Phalguni Chaudhuri
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6656 - 6665
a	11.989 ± 0.001 Å
b	12.429 ± 0.002 Å
c	13.292 ± 0.002 Å
α	102.55 ± 0.02°
β	107.54 ± 0.02°
γ	104 ± 0.02°
Cell volume	1740 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.1106
Weighted residual factors for significantly intense reflections	0.1007
Goodness-of-fit parameter for all reflections	0.995
Goodness-of-fit parameter for significantly intense reflections	1.078
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
179310 (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 4/32/07.	4320703.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.	4320703.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320703.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320703.cif
17899	2011-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4320703 via cif-deposit CGI script.	4320703.cif