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#$Date: 2018-01-30 12:25:39 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000755.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_2000755
loop_
_publ_author_name
'Yamaguchi, K.'
'Takahashi, H.'
'Kaihoh, T.'
'Itoh, T.'
'Okada, M.'
'Nagata, K.'
'Matsumura, G.'
'Ohsawa, A.'
_publ_section_title
;
 Structure of benzo-1,2,3,4-tetrazine 1,3-dioxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1237
_journal_page_last               1239
_journal_paper_doi               10.1107/S0108270191013781
_journal_volume                  48
_journal_year                    1992
_chemical_name_systematic        2,4-dioxido-1,2,3,4-benzotetrazine-2,4-diium
_chemical_formula_sum            'C6 H4 N4 O2'
_chemical_formula_weight         164.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6020(10)
_cell_length_b                   14.477(2)
_cell_length_c                   6.9690(10)
_cell_volume                     1372.3(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    1.025
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             672
_cod_data_source_file            as0556.cif
_cod_data_source_block           as0556a
_cod_database_code               2000755
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .3328(2) .12450(10) 1.2778(4)
N(2) .3395(2) .2136(2) 1.2924(5)
N(3) .3758(2) .2753(2) 1.1590(5)
N(4) .4033(2) .23860(10) .9938(5)
O(5) .3126(2) .25230(10) 1.4449(4)
O(6) .4394(2) .29160(10) .8735(4)
C(7) .3586(2) .0901(2) 1.1016(5)
C(8) .3932(2) .1441(2) .9520(5)
C(9) .4154(2) .1082(2) .7711(6)
C(10) .4042(3) .0157(2) .7469(7)
C(11) .3719(2) -.0402(2) .8965(6)
C(12) .3493(2) -.0051(2) 1.0713(6)
H9 .432(2) .154(2) .667(5)
H10 .408(3) -.011(2) .624(6)
H11 .365(2) -.106(3) .875(5)
H12 .327(2) -.045(2) 1.180(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) N(2) 1.297(4)
N(2) O(5) 1.255(4)
N(3) N(4) 1.322(4)
N(4) C(8) 1.406(4)
C(7) C(12) 1.400(4)
C(9) C(10) 1.358(5)
C(11) C(12) 1.355(6)
N(1) C(7) 1.371(4)
N(2) N(3) 1.380(4)
N(4) O(6) 1.238(4)
C(7) C(8) 1.386(4)
C(8) C(9) 1.396(5)
C(10) C(11) 1.391(6)
