#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100112
loop_
_publ_author_name
'Zhang, Hai-Guang'
'Yu, Wen-Tao'
'Wang, Lei'
'Yang, Jia-Xiang'
'Tao, Xu-Tang'
'Jiang, Min-Hua'
_publ_section_title
;
Crystal structure of 2,7-dibromo-4,5-diazofluoren-9-one-3,4-dibromomaleimide, 
C₁₁H₄N₂₀Br₂ · C₄HNO₂Br₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C11H4N2OBr2, C4H1N1O2Br2'
_chemical_formula_sum            'C15 H5 Br4 N3 O3'
_chemical_formula_weight         594.86
_space_group_IT_number           109
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      109
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.3027(14)
_cell_length_b                   29.3027(14)
_cell_length_c                   4.0462(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3474.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.275
_cod_database_code               8100112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'-y, -x+1/2, z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, z+1'
'-y+1/2, -x+1, z+3/4'
'y+1, x+1/2, z+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2477(6) 0.0932(8) 0.912(7) 0.082(7) Uani 1 16 c d . . .
H1A H 0.2695 0.1126 1.0032 0.098 Uiso 1 16 c calc R . .
C2 C 0.2099(6) 0.1140(5) 0.760(6) 0.064(6) Uani 1 16 c d . . .
C3 C 0.1785(6) 0.0858(7) 0.617(6) 0.073(7) Uani 1 16 c d . . .
H3A H 0.1537 0.0976 0.5024 0.088 Uiso 1 16 c calc R . .
C4 C 0.1846(5) 0.0402(6) 0.648(5) 0.055(6) Uani 1 16 c d . . .
C5 C 0.2244(6) 0.0244(6) 0.806(6) 0.064(5) Uani 1 16 c d . . .
C6 C 0.1614(9) 0.0000 0.543(10) 0.075(10) Uani 1 8 b d S . .
C7 C 0.0228(6) 0.1099(7) 0.877(6) 0.081(7) Uani 1 16 c d . . .
C8 C 0.0367(6) 0.1509(7) 0.686(7) 0.079(7) Uani 1 16 c d . . .
N1 N 0.2552(5) 0.0499(5) 0.938(6) 0.079(5) Uani 1 16 c d . . .
N2 N 0.0000 0.1726(7) 0.610(7) 0.075(9) Uani 1 8 b d S . .
H2A H 0.0000 0.2009 0.5056 0.080 Uiso 1 8 b d S . .
O1 O 0.1256(7) 0.0000 0.369(6) 0.087(7) Uani 1 8 b d S . .
O2 O 0.0767(5) 0.1605(4) 0.651(5) 0.100(7) Uani 1 16 c d . . .
Br1 Br 0.20292(8) 0.17850(7) 0.7459(9) 0.1082(11) Uani 1 16 c d . . .
Br2 Br 0.06223(7) 0.06574(7) 1.0593(10) 0.0887(8) Uani 1 16 c d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.29(2) . ?
C1 C2 1.41(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.36(2) . ?
C2 Br1 1.901(16) . ?
C3 C4 1.35(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.41(2) . ?
C4 C6 1.43(2) . ?
C5 N1 1.29(2) . ?
C5 C5 1.43(3) 5 ?
C6 O1 1.26(3) . ?
C6 C4 1.43(2) 5 ?
C7 C7 1.33(4) 14_444 ?
C7 C8 1.48(3) . ?
C7 Br2 1.886(19) . ?
C8 O2 1.21(2) . ?
C8 N2 1.29(2) . ?
N2 C8 1.29(2) 14_444 ?
N2 H2A 0.93 . ?
