Crystallography Open Database

Information card for entry 4323038

Preview

Coordinates	4323038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl2 N3 Ni O8 P S2
Calculated formula	C27 H30 Cl2 N3 Ni O8 P S2
SMILES	[Ni]123([S]4Cc5[n]3c(ccc5)C[S]1CC[P]2(CC4)c1ccccc1)([n]1ccccc1)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis and Reactivity of Nickel(II) Complexes of the Pyridine-Based Phosphorus-Containing Macrocycle 6-Phenyl-15-aza-6-phospha-3,9- dithiabicyclo[9,3,1]pentadeca-1(15),11,13-triene
Authors of publication	Lluis Escriche; José Antonio Muñoz; Joan Rosell; Raikko Kivekäs; Reijo Sillanpää; Jaume Casabó
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	4807 - 4813
a	13.063 ± 0.002 Å
b	16.615 ± 0.003 Å
c	14.973 ± 0.003 Å
α	90°
β	91.76 ± 0.02°
γ	90°
Cell volume	3248.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for significantly intense reflections	1.48
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192057 (current)	2017-02-14	cif/4/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '?' to '1' for all fully occupied atoms in entries 4021170, 4062386, 4300099, 4300100, 4300101, 4323038.	4323038.cif
179333	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 4/32/30.	4323038.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.	4323038.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 {}'	4323038.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323038.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323038.cif
21992	2011-06-30	../uploads/cif-deposit/cod/cif Adding structures of 4323038 via cif-deposit CGI script.	4323038.cif