#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000138.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_2000138
loop_
_publ_author_name
'Ciunik, Z.'
'Wolny, J. A.'
'Rudolf, M. F.'
_publ_section_title
;
 Structure of bis(1-ethyl-3-<i>p</i>-nitrophenyltriazene
 1-oxide)nickel(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2539
_journal_page_last               2541
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H18 N8 Ni1 O6'
_chemical_formula_weight         477.08
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2000(10)
_cell_length_b                   8.6580(10)
_cell_length_c                   12.6540(10)
_cell_volume                     996.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.726
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             492
_[local]_cod_data_source_file    ab0218.cif
_[local]_cod_data_source_block   ab0218a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .5000 .0 .5000 .0403(2)
O(1) .4829(2) .0038(2) .6420(2) .0525(6)
O(2) 1.1628(2) .2196(3) .2538(2) .0776(5)
O(3) 1.2289(3) .3837(3) .3796(2) .0998(7)
N(1) .6053(2) .0615(2) .69940(10) .0475(5)
N(2) .7130(2) .1024(2) .65530(10) .0454(4)
N(3) .6878(2) .0775(2) .54980(10) .0423(4)
N(4) 1.1486(2) .2781(2) .3390(2) .0605(5)
C(1) .8049(2) .1284(2) .4984(2) .0385(4)
C(2) .8963(2) .2488(3) .5409(2) .0481(5)
C(3) 1.0107(2) .2950(3) .4886(2) .0520(6)
C(4) 1.0313(2) .2262(2) .3954(2) .0487(5)
C(5) .9404(2) .1070(3) .3513(2) .0489(5)
C(6) .8280(2) .0573(3) .4040(2) .0469(5)
C(7) .6061(3) .0759(4) .8163(2) .0592(7)
C(8) .5640(4) -.0698(4) .8634(2) .0726(9)
H(2) .878(3) .298(3) .608(2) .042(6)
H(3) 1.063(3) .383(4) .508(2) .068(8)
H(5) .964(3) .059(3) .288(2) .049(6)
H(6) .757(4) -.021(3) .382(3) .064(9)
H(74) .545(4) .140(4) .831(3) .075(10)
H(72) .713(4) .118(4) .832(3) .086(10)
H(81) .564(4) -.074(4) .954(3) .082(9)
H(82) .633(5) -.145(5) .852(3) .098(12)
H(83) .462(3) -.094(3) .852(2) .062(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni O(1) 1.828(3)
Ni N(3) 1.871(2)
O(1) N(1) 1.340(3)
O(2) N(4) 1.216(4)
O(3) N(4) 1.237(3)
N(1) N(2) 1.260(3)
N(1) C(7) 1.483(3)
N(2) N(3) 1.337(2)
N(3) C(1) 1.412(3)
N(4) C(4) 1.453(3)
C(1) C(2) 1.394(3)
C(1) C(6) 1.389(4)
C(2) C(3) 1.385(3)
C(3) C(4) 1.360(4)
C(4) C(5) 1.390(3)
C(5) C(6) 1.382(3)
C(7) C(8) 1.472(5)