#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008282.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_2008282
loop_
_publ_author_name
'Okuyama, Kenji'
'Rozhanskii, Igor'
'Goto, Kohei'
_publ_contact_author
;
    Prof. Kenji Okuyama
    Faculty of Technology
    Tokyo University of Agriculture and Technology
    Koganei, Tokyo 184-8588
    Japan
;
_publ_section_title
;
 Bilayered structure of N,N'-diphenyl-4,4'-biphthalimide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               425
_journal_paper_doi               10.1107/S0108270198013080
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H16 N2 O4'
_chemical_formula_sum            'C28 H16 N2 O4'
_chemical_formula_weight         444.45
_chemical_melting_point          664.
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.868(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3987(15)
_cell_length_b                   6.890(4)
_cell_length_c                   17.8585(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      21.9
_cell_volume                     1033.3(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3608
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      1.425
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             460.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0668
_reflns_number_observed          1833
_reflns_number_total             3273
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            oa1075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1033.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H16 N2 O4 '
_cod_database_code               2008282
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
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_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 0 0
1 3 0
0 2 8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 N1 C7 1_555 1_555 1_555 123.7(2) yes
C4 N1 C14 1_555 1_555 1_555 124.4(2) yes
C7 N1 C14 1_555 1_555 1_555 111.80(10) yes
C2 C1 C6 1_555 1_555 1_555 120.3(2) yes
C2 C1 H1 1_555 1_555 1_555 120.3(2) no
C6 C1 H1 1_555 1_555 1_555 119.4(2) no
C1 C2 C3 1_555 1_555 1_555 120.6(2) yes
C1 C2 H2 1_555 1_555 1_555 119.7(2) no
C3 C2 H2 1_555 1_555 1_555 119.7(2) no
C2 C3 C4 1_555 1_555 1_555 119.0(2) yes
C2 C3 H3 1_555 1_555 1_555 120.1(2) no
C4 C3 H3 1_555 1_555 1_555 120.8(2) no
N1 C4 C3 1_555 1_555 1_555 119.8(2) yes
N1 C4 C5 1_555 1_555 1_555 119.1(2) yes
C3 C4 C5 1_555 1_555 1_555 121.1(2) yes
C4 C5 C6 1_555 1_555 1_555 119.1(2) yes
C4 C5 H4 1_555 1_555 1_555 121.1(2) no
C6 C5 H4 1_555 1_555 1_555 119.8(2) no
C1 C6 C5 1_555 1_555 1_555 119.9(2) yes
C1 C6 H5 1_555 1_555 1_555 119.9(2) no
C5 C6 H5 1_555 1_555 1_555 120.1(2) no
O1 C7 N1 1_555 1_555 1_555 125.0(2) yes
O1 C7 C8 1_555 1_555 1_555 129.5(2) yes
N1 C7 C8 1_555 1_555 1_555 105.5(2) yes
C7 C8 C9 1_555 1_555 1_555 130.8(2) yes
C7 C8 C13 1_555 1_555 1_555 108.7(2) yes
C9 C8 C13 1_555 1_555 1_555 120.6(2) yes
C8 C9 C10 1_555 1_555 1_555 117.4(2) yes
C8 C9 H6 1_555 1_555 1_555 121.0(2) no
C10 C9 H6 1_555 1_555 1_555 121.6(2) no
C9 C10 C11 1_555 1_555 1_555 123.0(2) yes
C9 C10 H7 1_555 1_555 1_555 118.4(2) no
C11 C10 H7 1_555 1_555 1_555 118.6(2) no
C10 C11 C11 1_555 1_555 3_656 120.9(2) yes
C10 C11 C12 1_555 1_555 1_555 118.3(2) yes
C11 C11 C12 3_656 1_555 1_555 120.9(2) yes
C11 C12 C13 1_555 1_555 1_555 118.3(2) yes
C11 C12 H8 1_555 1_555 1_555 120.9(2) no
C13 C12 H8 1_555 1_555 1_555 120.9(2) no
C8 C13 C12 1_555 1_555 1_555 122.5(2) yes
C8 C13 C14 1_555 1_555 1_555 108.3(2) yes
C12 C13 C14 1_555 1_555 1_555 129.2(2) yes
O2 C14 N1 1_555 1_555 1_555 125.5(2) yes
O2 C14 C13 1_555 1_555 1_555 128.7(2) yes
N1 C14 C13 1_555 1_555 1_555 105.8(2) yes
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
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C6 3.234(3) 1_555 2_555
O1 C5 3.357(3) 1_555 2_555
O2 C10 3.299(2) 1_555 1_455
O2 C2 3.413(3) 1_555 1_545
O2 C3 3.416(3) 1_555 1_545
C1 C7 3.360(3) 1_555 2_555
C1 C8 3.491(3) 1_555 2_555
C2 C12 3.577(3) 1_555 3_566
C3 C12 3.503(3) 1_555 3_566
C8 C10 3.556(3) 1_555 3_666
C8 C9 3.598(3) 1_555 3_666
C9 C9 3.316(4) 1_555 3_666
C9 C10 3.529(3) 1_555 3_666
