#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000539
loop_
_publ_author_name
'Bachman, R. E.'
'Whitmire, K. H.'
'Mandal, S.'
'Bharadwaj, P. K.'
_publ_section_title
;
 Dichlorotetrakis(pyridine)nickel(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1836
_journal_page_last               1837
_journal_paper_doi               10.1107/S0108270192001872
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H20 N4 Ni1,Cl2'
_chemical_formula_sum            'C20 H20 Cl2 N4 Ni'
_chemical_formula_weight         446.01
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.783(3)
_cell_length_b                   15.783(3)
_cell_length_c                   16.965(8)
_cell_volume                     4226(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.19
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1840
_cod_data_source_file            hh0615.cif
_cod_data_source_block           hh0615a
_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_original_formula_sum        'C20 H20 Cl2 N4 Ni1'
_cod_database_code               2000539
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)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Ni(1) Cl(1) 180.00
Cl(1) Ni(1) N(1) 90.63(9)
Cl(1) Ni(1) N(1) 89.37(9)
N(1) Ni(1) N(1) 90.0(2)
Ni(1) N(1) C(1) 121.8(3)
Ni(1) N(1) C(5) 121.3(3)
C(1) N(1) C(5) 116.9(3)
N(1) C(1) C(2) 122.3(4)
C(1) C(2) C(3) 119.9(5)
C(2) C(3) C(4) 118.6(4)
C(3) C(4) C(5) 119.0(4)
N(1) C(5) C(4) 123.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) Cl(1) 2.4330(10)
Ni(1) N(1) 2.121(3)
N(1) C(1) 1.330(5)
N(1) C(5) 1.342(5)
C(1) C(2) 1.373(6)
C(2) C(3) 1.356(7)
C(3) C(4) 1.362(6)
C(4) C(5) 1.366(5)
C(1) H(1) 0.92(4)
C(2) H(2) 0.83(4)
C(3) H(3) 0.80(5)
C(4) H(4) 0.98(4)
C(5) H(5) 0.97(4)
