#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100766.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_2100766
loop_
_publ_author_name
'Neidle, S.'
'Wilman, D. E. V.'
_publ_section_title
;
 X-ray studies on anti-tumour triazenes. Structures of
 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and
 3,3-dimethyl-1-(4-nitrophenyl)triazene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               217
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H12 N4 O2'
_chemical_formula_weight         208
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_beta                 94.16(2)
_cell_formula_units_Z            4
_cell_length_a                   4.933(2)
_cell_length_b                   9.4090(10)
_cell_length_c                   22.865(4)
_cell_volume                     1058
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_density_diffrn    1.312
_[local]_cod_data_source_file    li0113.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 1.256(2) -.1220(10) .1380(4)
O2 1.240(2) .0650(10) .4435(5)
N3 .943(2) .0680(10) .0824(5)
N2 .999(2) .0860(10) .1403(4)
N1 1.150(2) -.0150(10) .1629(5)
N4 1.669(2) .0050(10) .4288(4)
C1 1.211(3) .0000(10) .2271(6)
C2 1.434(3) -.080(2) .2505(6)
C3 1.505(3) -.067(2) .3097(7)
C4 1.361(2) .0230(10) .3427(6)
C5 1.160(3) .1080(10) .3184(6)
C6 1.097(3) .0970(10) .2572(6)
C7 1.430(2) .031(2) .4110(6)
C8 .790(4) .192(2) .0614(8)
C9 .812(3) -.064(2) .0604(7)
H2 1.526 -.145 .225
H3 1.662 -.121 .328
H5 1.068 .172 .343
H6 .952 .161 .239
HN41 1.806 -.018 .400
HN42 1.733 .007 .469
H91 .912 -.147 .072
H92 .630 -.074 .074
H93 .785 -.068 .018
H81 .878 .280 .076
H82 .763 .201 .020
H83 .609 .195 .076
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.48(2)
N1 O1 1.28(2)
N1 N2 1.29(2)
N2 N3 1.344(15)
N3 C8 1.45(2)
N3 C9 1.47(2)
_cod_database_code 2100766