#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008282.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_2008282
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  424
_journal_page_last  425
_publ_section_title
;
Bilayered structure of N,N'-diphenyl-4,4'-biphthalimide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Okuyama, Kenji'
  'Rozhanskii, Igor'
  'Goto, Kohei'
_chemical_formula_moiety  'C28 H16 N2 O4'
_chemical_formula_sum  'C28 H16 N2 O4'
_chemical_formula_weight  444.45
_chemical_melting_point  664.
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  8.3987(15)
_cell_length_b  6.890(4)
_cell_length_c  17.8585(15)
_cell_angle_alpha  90
_cell_angle_beta  90.868(11)
_cell_angle_gamma  90
_cell_volume  1033.3(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.428
_exptl_crystal_density_meas  1.425
_diffrn_ambient_temperature  296.2
_refine_ls_R_factor_obs  0.0487
_refine_ls_wR_factor_obs  0.0668
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1 0.2860(2) 0.7108(2) 0.34130(10)
  0.0629(5) Uani d . . 1.00
  O2 -0.0448(2) 0.2487(2) 0.43640(10)
  0.0552(5) Uani d . . 1.00
  N1 0.0865(2) 0.5036(2) 0.37977(9) 0.0375(4) Uani d . . 1.00
  C1 -0.3015(3) 0.7885(4) 0.28000(10)
  0.0511(6) Uani d . . 1.00
  C2 -0.2094(3) 0.8822(3) 0.33250(10)
  0.0521(6) Uani d . . 1.00
  C3 -0.0819(3) 0.7890(3) 0.36660(10)
  0.0462(6) Uani d . . 1.00
  C4 -0.0473(2) 0.6013(3) 0.34610(10)
  0.0359(5) Uani d . . 1.00
  C5 -0.1369(2) 0.5063(3) 0.29180(10)
  0.0436(5) Uani d . . 1.00
  C6 -0.2655(3) 0.6012(4) 0.25890(10)
  0.0496(6) Uani d . . 1.00
  C7 0.2454(2) 0.5655(3) 0.37220(10)
  0.0394(5) Uani d . . 1.00
  C8 0.3438(2) 0.4133(3) 0.40870(10)
  0.0346(4) Uani d . . 1.00
  C9 0.5065(2) 0.3957(3) 0.41640(10)
  0.0405(5) Uani d . . 1.00
  C10 0.5646(2) 0.2321(3) 0.45250(10)
  0.0391(5) Uani d . . 1.00
  C11 0.4657(2) 0.0868(3) 0.48089(10) 0.0324(4) Uani d . . 1.00
  C12 0.3001(2) 0.1092(3) 0.47250(10)
  0.0365(5) Uani d . . 1.00
  C13 0.2438(2) 0.2722(3) 0.43680(10)
  0.0343(4) Uani d . . 1.00
  C14 0.0767(2) 0.3299(3) 0.41970(10)
  0.0373(5) Uani d . . 1.00
  H1 -0.3912 0.8521 0.2576 0.0599 Uiso calc . . 1.00
  H2 -0.2341 1.0134 0.3461 0.0630 Uiso calc . . 1.00
  H3 -0.0174 0.8559 0.4033 0.0551 Uiso calc . . 1.00
  H4 -0.1107 0.3774 0.2762 0.0517 Uiso calc . . 1.00
  H5 -0.3292 0.5373 0.2218 0.0580 Uiso calc . . 1.00
  H6 0.5761 0.4930 0.3975 0.0476 Uiso calc . . 1.00
  H7 0.6770 0.2177 0.4581 0.0462 Uiso calc . . 1.00
  H8 0.2286 0.0128 0.4907 0.0436 Uiso calc . . 1.00
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
  O1 0.0461(9) 0.0473(9) 0.0950(10)
  -0.0027(7) -0.0014(9) 0.0315(9)
  O2 0.0276(6) 0.0578(10) 0.0800(10)
  -0.0015(6) -0.0017(7) 0.0238(8)
  N1 0.0288(7) 0.0361(8) 0.0475(9) 0.0033(7) -0.0032(6) 0.0062(7)
  C1 0.0430(10)
  0.0640(10)
  0.0470(10)
  0.0160(10)
  -0.0030(9) 0.0120(10)
  C2 0.0550(10)
  0.0470(10)
  0.0540(10)
  0.0220(10)
  0.0000(10)
  -0.0010(10)
  C3 0.0470(10)
  0.0460(10)
  0.0450(10)
  0.0100(9) -0.0062(9) -0.0045(9)
  C4 0.0296(8) 0.0382(10) 0.0399(9) 0.0060(7) -0.0002(7) 0.0048(8)
  C5 0.0440(10)
  0.0400(10)
  0.0470(10)
  0.0033(9) -0.0040(9) -0.0016(9)
  C6 0.0440(10)
  0.0590(10)
  0.0450(10)
  0.0000(10)
  -0.0109(9) 0.0030(10)
  C7 0.0334(9) 0.0358(10) 0.0490(10)
  0.0013(8) -0.0018(8) 0.0045(9)
  C8 0.0289(8) 0.0352(9) 0.0396(9) 0.0013(7) -0.0010(7) 0.0036(8)
  C9 0.0301(9) 0.0380(10)
  0.0530(10)
  -0.0035(8) 0.0024(8) 0.0083(9)
  C10 0.0260(8) 0.0420(10)
  0.0490(10)
  0.0022(8) 0.0012(7) 0.0042(9)
  C11 0.0266(8) 0.0353(9) 0.0353(9) 0.0026(7) 0.0005(6) 0.0014(8)
  C12 0.0262(8) 0.0393(10) 0.0440(10) 0.0010(7) 0.0007(7) 0.0063(8)
  C13 0.0253(8) 0.0376(10) 0.0398(9) 0.0019(7) -0.0004(7) 0.0035(8)
  C14 0.0281(8) 0.0394(10) 0.0440(10)
  0.0026(8) -0.0019(7) 0.0073(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C7 1_555 1_555 1.196(2) yes
  O2 C14 1_555 1_555 1.205(2) yes
  N1 C4 1_555 1_555 1.434(2) yes
  N1 C7 1_555 1_555 1.409(2) yes
  N1 C14 1_555 1_555 1.396(3) yes
  C1 C2 1_555 1_555 1.369(3) yes
  C1 C6 1_555 1_555 1.378(3) yes
  C2 C3 1_555 1_555 1.382(3) yes
  C3 C4 1_555 1_555 1.376(3) yes
  C4 C5 1_555 1_555 1.383(3) yes
  C5 C6 1_555 1_555 1.385(3) yes
  C7 C8 1_555 1_555 1.480(3) yes
  C8 C9 1_555 1_555 1.377(2) yes
  C8 C13 1_555 1_555 1.384(3) yes
  C9 C10 1_555 1_555 1.384(3) yes
  C10 C11 1_555 1_555 1.401(3) yes
  C11 C11 1_555 3_656 1.488(3) yes
  C11 C12 1_555 1_555 1.405(2) yes
  C12 C13 1_555 1_555 1.371(3) yes
  C13 C14 1_555 1_555 1.486(2) yes
_cod_database_code 2008282