Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 3 (March 2014)

metal-organic compounds

ov3046 scheme

Acta Cryst. (2014). C70, 272-276    [ doi:10.1107/S2053229614002046 ]

Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bi­pyrazole featuring first- and second-sphere coordination of the ligand

K. V. Domasevitch

Abstract: In catena-poly[[di­chlorido­cobalt(II)]-[mu]-(1,1'-dimethyl-4,4'-bi­pyrazole-[kappa]2N2:N2')], [CoCl2(C8H10N4)]n, (1), two independent bi­pyrazole ligands (Me2bpz) are situated across centres of inversion and in tetra­aqua­bis­(1,1'-dimethyl-4,4'-bi­pyrazole-[kappa]N2)cobalt(II) dichloride-1,1'-dimethyl-4,4'-bi­pyrazole-water (1/2/2), [Co(C8H10N4)2(H2O)4]Cl2·2C8H10N4·2H2O, (2), the Co2+ cation lies on an inversion centre and two noncoordinated Me2bpz mol­ecules are also situated across centres of inversion. The compounds are the first complexes involving N,N'-disubstituted 4,4'-bi­pyrazole tectons. They reveal a relatively poor coordination ability of the ligand, resulting in a Co-pyrazole coordination ratio of only 1:2. Compound (1) adopts a zigzag chain structure with bitopic Me2bpz links between tetra­hedral CoII ions. Inter­chain inter­actions occur by means of very weak C-H...Cl hydrogen bonding. Complex (2) comprises discrete octa­hedral trans-[Co(Me2bpz)2(H2O)4]2+ cations formed by monodentate Me2bpz ligands. Two equivalents of additional noncoordinated Me2bpz tectons are important as `second-sphere ligands' connecting the cations by means of relatively strong O-H...N hydrogen bonding with generation of doubly inter­penetrated pcu ([alpha]-Po) frameworks. Noncoordinated chloride anions and solvent water mol­ecules afford hydrogen-bonded [(Cl-)2(H2O)2] rhombs, which establish topological links between the above frameworks, producing a rare eight-coordinated uninodal net of {424.5.63} (ilc) topology.

CCDC references: 984056 and 984057

Formula: [CoCl2(C8H10N4)] and an analogue

Keywords: crystal structure; cobalt(II) chloride complexes; hydrogen bonding; 1,1'-dimethyl-4,4'-bi­pyrazole; ilc net; second-sphere coordination.

hkldisplay filedownload file

Structure factor file (CIF format) (132.9 kbytes)
[ doi:10.1107/S2053229614002046/ov30461sup2.hkl ]
Contains datablock 1

hkldisplay filedownload file

Structure factor file (CIF format) (235.4 kbytes)
[ doi:10.1107/S2053229614002046/ov30462sup3.hkl ]
Contains datablock 2


To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format