#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006164.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_2006164
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  631
_journal_page_last  633
_publ_section_title
;
 N-(n-Butyl)-3,4-dibromomaleimide
;
loop_
_publ_author_name
 'Chen, Wei'
 'Yang, Jia-xiang'
 'Bai, Zhi-ping'
 'Wang Zou-xiang'
 'You Xiao-zeng'
_chemical_formula_sum  'C8 H9 Br2 N O2'
_chemical_formula_weight  310.98
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  7.405(2)
_cell_length_b  18.481(2)
_cell_length_c  8.1246(9)
_cell_angle_alpha  90.00
_cell_angle_beta  111.140(10)
_cell_angle_gamma  90.00
_cell_volume  1037.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.992
_diffrn_ambient_temperature  300(2)
_refine_ls_R_factor_obs   .0456
_refine_ls_wR_factor_obs   .0983
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Br1  .73580(10)
   1.10605(4)  .51920(10)
 .0478(3) Uani d . 1 . Br
 Br2  .74130(10)
 .96957(4)  .19415(8)  .0454(2) Uani d . 1 . Br
 O1  .7526(7)  .9974(3)  .8377(6)  .0488(12) Uani d . 1 . O
 O2  .7650(7)  .8259(3)  .4396(6)  .0526(13) Uani d . 1 . O
 N  .7736(7)  .8970(3)  .6774(6)  .0361(12) Uani d . 1 . N
 C1  .7592(8)  .9700(3)  .7062(8)  .0319(13) Uani d . 1 . C
 C2  .7478(8) 1.0064(3)  .5378(8)  .0294(13) Uani d . 1 . C
 C3  .7515(8)  .9581(3)  .4220(7)  .0294(13) Uani d . 1 . C
 C4  .7648(8)  .8841(4)  .5067(8)  .038(2) Uani d . 1 . C
 C5  .7843(9)  .8411(4)  .8086(9)  .047(2) Uani d . 1 . C
 H5A  .7521(9)  .7947(4)  .7498(9)  .057 Uiso calc R 1 . H
 H5B  .6889(9)  .8515(4)  .8617(9)  .057 Uiso calc R 1 . H
 C6  .9819(9)  .8364(4)  .9521(8)  .047(2) Uani d . 1 . C
 H6A 1.0215(9)  .8844(4)  .9998(8)  .057 Uiso calc R 1 . H
 H6B  .9736(9)  .8063(4) 1.0469(8)  .057 Uiso calc R 1 . H
 C7 1.1319(10)  .8062(4)  .8896(10)  .056(2) Uani d . 1 . C
 H7A 1.1387(10)  .8360(4)  .7937(10)  .067 Uiso calc R 1 . H
 H7B 1.0928(10)  .7580(4)  .8431(10)  .067 Uiso calc R 1 . H
 C8 1.3304(11)  .8021(4) 1.0309(11)  .070(2) Uani d . 1 . C
 H8A 1.4199(11)  .7822(4)  .9821(11)  .106 Uiso calc R 1 . H
 H8B 1.3260(11)  .7716(4) 1.1251(11)  .106 Uiso calc R 1 . H
 H8C 1.3718(11)  .8497(4) 1.0757(11)  .106 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Br1  .0581(5)  .0341(4)  .0512(5)  .0011(3)  .0199(3)  .0064(3)
 Br2  .0520(4)  .0645(5)  .0210(3)  .0020(4)  .0147(3)  .0019(3)
 O1  .071(3)  .055(3)  .030(3)  .002(2)  .029(2)  .000(2)
 O2  .074(3)  .038(3)  .044(3)  .000(3)  .019(2)  -.012(2)
 N  .049(3)  .034(3)  .025(3)  -.004(3)  .012(2)  .005(2)
 C1  .036(3)  .037(3)  .024(3)  -.004(3)  .013(3)  .003(3)
 C2  .033(3)  .030(3)  .027(3)  .002(3)  .014(3)  .006(3)
 C3  .032(3)  .033(3)  .023(3)  .000(3)  .010(2)  .004(3)
 C4  .037(4)  .042(4)  .031(3)  -.003(3)  .007(3)  .002(3)
 C5  .055(4)  .046(4)  .042(4)  -.005(3)  .019(3)  .017(3)
 C6  .066(5)  .042(4)  .031(4)  -.004(4)  .014(3)  .008(3)
 C7  .066(5)  .056(5)  .046(4)  .009(4)  .020(4)  .011(4)
 C8  .061(5)  .074(6)  .068(6)  .005(5)  .013(4)  .001(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Br1 C2 . 1.848(6) y
 Br2 C3 . 1.838(6) y
 O1 C1 . 1.199(7) y
 O2 C4 . 1.206(8) y
 N C4 . 1.386(8) y
 N C1 . 1.379(8) y
 N C5 . 1.466(8) y
 C1 C2 . 1.499(8) y
 C2 C3 . 1.305(8) y
 C3 C4 . 1.518(8) y
 C5 C6 . 1.510(9) y
 C6 C7 . 1.487(9) y
 C7 C8 . 1.506(11) y