data_2000539
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1836
_journal_page_last  1837
loop_
_publ_author_name
 'Bachman, R.E.'
 'Whitmire, K.H.'
 'Mandal, S.'
 'Bharadwaj, K.'
_chemical_formula_moiety  'C20 H20 N4 Ni1,Cl2'
_chemical_formula_sum  'C20 H20 Cl2 N4 Ni1'
_chemical_formula_weight  446.01
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41/acd'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_cell_length_a  15.783(3)
_cell_length_b  15.783(3)
_cell_length_c  16.965(8)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  4226(2)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.402
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1840
_exptl_absorpt_coefficient_mu  1.19
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Ni(1) 1.0000 0.25 0.125
 Cl(1) .39099(6) .6410 0.125
 N(1) 1.0682(2) .3161(2) .0366(2)
 C(1) 1.1066(3) .2758(3) -.0223(2)
 C(2) 1.1502(3) .3180(4) -.0804(3)
 C(3) 1.1565(3) .4036(4) -.0780(3)
 C(4) 1.1179(3) .4460(3) -.0180(3)
 C(5) 1.0747(3) .4009(3) .0377(2)
 H(1) 1.107(2) .217(2) -.021(2)
 H(2) 1.177(3) .289(3) -.112(2)
 H(3) 1.180(3) .430(3) -.112(3)
 H(4) 1.116(3) .508(3) -.021(2)
 H(5) 1.044(2) .427(2) .081(2)