data_2007315
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  780
_journal_page_last  781
_publ_section_title
;
5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene)dibenzaldehyde
;
loop_
_publ_author_name
  'R.Thirumurugan'
  'S.Shanmuga Sundara Raj'
  'G.Shanmugam'
  'Hoong-Kun Fun'
  'K.Chinnakali'
  'Suchada Chantrapromma'
  'M.Marappan'
  'M.Kandaswamy'
_chemical_formula_moiety  'C20 H20 Br2 N2 O4'
_chemical_formula_sum  'C20 H20 Br2 N2 O4'
_chemical_formula_weight  512.20
_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  8.825(2)
_cell_length_b  16.518(2)
_cell_length_c  7.368(2)
_cell_angle_alpha  90.00
_cell_angle_beta  111.39(2)
_cell_angle_gamma  90.00
_cell_volume  1000.1(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.701
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .034
_refine_ls_wR_factor_obs  .0805
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
  Br  .34855(4)  .19202(2)  .05819(5)  .0616(2) Uani d . 1 . Br
  N  -.3465(3)  .03300(15)  -.4854(4)  .0371(5) Uani d . 1 . N
  O1  -.1376(3)  .40214(14)  -.3496(4)  .0643(7) Uani d . 1 . O
  O2  -.3255(2)  .18691(15)  -.5518(3)  .0476(6) Uani d . 1 . O
  C1  .1347(3)  .1897(2)  -.1312(5)  .0412(7) Uani d . 1 . C
  C2  .0541(4)  .2603(2)  -.1952(5)  .0398(7) Uani d . 1 . C
  C3  -.1033(3)  .2597(2)  -.3340(4)  .0372(7) Uani d . 1 . C
  C4  -.1759(3)  .1854(2)  -.4100(4)  .0359(6) Uani d . 1 . C
  C5  -.0941(3)  .1130(2)  -.3419(4)  .0380(7) Uani d . 1 . C
  C6  .0607(3)  .1157(2)  -.2015(5)  .0395(7) Uani d . 1 . C
  C7  -.1916(4)  .3360(2)  -.3993(5)  .0482(8) Uani d . 1 . C
  C8  -.1685(4)  .0332(2)  -.4306(6)  .0469(8) Uani d . 1 . C
  C9  -.3949(4)  .0270(2)  -.3167(5)  .0485(8) Uani d . 1 . C
  C10  -.4241(4)  -.0322(2)  -.6242(6)  .0506(8) Uani d . 1 . C
  H2  .098(4)  .3085(18)  -.147(5)  .041(9) Uiso d . 1 . H
  H6  .101(3)  .0717(18)  -.153(4)  .030(8) Uiso d . 1 . H
  H7  -.279(5)  .332(2)  -.476(6)  .069(13) Uiso d . 1 . H
  H8A  -.123(4)  -.002(2)  -.346(5)  .039(9) Uiso d . 1 . H
  H8B  -.149(4)  .024(2)  -.556(5)  .059(10) Uiso d . 1 . H
  H9A  -.341(4)  .070(2)  -.230(5)  .055(9) Uiso d . 1 . H
  H9B  -.357(4)  -.025(2)  -.248(4)  .053(9) Uiso d . 1 . H
  H10A  -.398(5)  -.022(2)  -.731(6)  .070(12) Uiso d . 1 . H
  H10B  -.381(3)  -.080(2)  -.563(4)  .037(8) Uiso d . 1 . H
  H1O2  -.358(4)  .142(2)  -.564(5)  .041(10) Uiso d . 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
  Br  .0323(2)  .0686(2)  .0646(3)  -.0054(2)  -.00536(15)  .0049(2)
  N  .0289(11)  .0357(12)  .0446(14)  -.0085(9)  .0108(10)  -.0076(12)
  O1  .072(2)  .0354(13)  .074(2)  -.0055(12)  .0141(13)  .0016(12)
  O2  .0316(10)  .0412(12)  .0541(14)  -.0043(10)  -.0033(10)  .0004(12)
  C1  .0234(12)  .050(2)  .045(2)  -.0034(13)  .0059(12)  .002(2)
  C2  .038(2)  .040(2)  .038(2)  -.0067(13)  .0105(13)  .0006(14)
  C3  .0324(13)  .037(2)  .040(2)  -.0040(12)  .0109(13)  .0013(13)
  C4  .0280(13)  .039(2)  .038(2)  -.0045(11)  .0086(12)  .0005(13)
  C5  .0291(13)  .038(2)  .047(2)  -.0039(11)  .0140(13)  .0006(13)
  C6  .0289(14)  .037(2)  .049(2)  .0053(12)  .0095(13)  .0073(14)
  C7  .044(2)  .045(2)  .049(2)  .0015(15)  .009(2)  .008(2)
  C8  .0314(15)  .040(2)  .065(2)  -.0021(13)  .012(2)  -.001(2)
  C9  .041(2)  .050(2)  .045(2)  -.0157(15)  .0046(14)  -.012(2)
  C10  .044(2)  .056(2)  .052(2)  -.014(2)  .017(2)  -.017(2)
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
  Br C1 . 1.895(3) yes
  N C9 . 1.458(4) yes
  N C10 . 1.471(4) yes
  N C8 . 1.473(3) yes
  O1 C7 . 1.195(4) yes
  O2 C4 . 1.353(3) yes
  C1 C2 . 1.358(4) yes
  C1 C6 . 1.393(4) ?
  C2 C3 . 1.392(4) ?
  C3 C4 . 1.403(4) ?
  C3 C7 . 1.467(4) yes
  C4 C5 . 1.393(4) ?
  C5 C6 . 1.381(4) ?
  C5 C8 . 1.510(4) ?
  C9 C10 3_454 1.497(4) yes