data_YIZSIJ_P4/ncc
# Symmetrized coordinates from CSD YIZSIG
_audit_creation_date 2007-13-03
_chemical_formula_sum 'C28 H36 Cl2 Co1 N4'
_chemical_formula_moiety  'C28 H36 Cl2 Co1 N4'
loop_
_publ_author_name
"Daniel P. Martone"
"Andrew W. Maverick"
"Frank R. Fronczek"
_chemical_name_systematic
;
Dichloro-tetrakis(3,5-dimethylpyridine)-cobalt(ii)
;
_cell_volume   1442.959
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.285
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_symmetry_space_group_name_H-M 'P 4/n n c     '
_symmetry_space_group_name_Hall     '-P 4a 2bc'
_symmetry_cell_setting 'Tetragonal'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z' 
 'x, -y+1/2, -z+1/2' 
 '-x+1/2, y, -z+1/2' 
 '-y+1/2, -x+1/2, -z+1/2' 
 'y, x, -z+1/2' 
 'y, -x+1/2, z' 
 '-y+1/2, x, z' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z' 
 '-x, y-1/2, z-1/2' 
 'x-1/2, -y, z-1/2' 
 'y-1/2, x-1/2, z-1/2' 
 '-y, -x, z-1/2' 
 '-y, x-1/2, -z' 
 'y-1/2, -x, -z' 
 
_cell_length_a 11.663
_cell_length_b 11.663
_cell_length_c 10.608
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Co 1.33
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.25000 0.25000 0.25000
Cl1 Cl 0.25000 0.25000 0.4814
N1 N 0.38255 0.38255 0.25000
C1 C 0.4736 0.37645 0.17335
C3 C 0.5607 0.4568 0.1710
C5 C 0.55045 0.55045 0.25000
C6 C 0.66145 0.4423 0.0843
H1 H 0.47835 0.3120 0.1173
H2 H 0.6085 0.6085 0.2500
H4 H 0.6540 0.37245 0.0370
H5 H 0.6657 0.5060 0.0273
H6 H 0.7316 0.4390 0.1330
#END