#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100544.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_8100544
loop_
_publ_author_name
'Tojo, Kaoru'
_publ_section_title
;
Refinement of the crystal structure of 3,4:9,10-perylene-bis(dicarboximide), 
C₂₄H₁₀N₂O₄, at 263 K
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              45
_journal_page_last               46
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C24 H10 N2 O4 '
_chemical_formula_structural     'C24 H10 N2 O4 '
_chemical_formula_sum            'C24 H10 N2 O4'
_chemical_formula_weight         390.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.33(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.865(4)
_cell_length_b                   14.660(7)
_cell_length_c                   10.844(3)
_cell_measurement_temperature    263.2
_cell_volume                     773.0(7)
_exptl_crystal_density_diffrn    1.677
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H10 N2 O4 '
_cod_database_code               8100544
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.732(1) 0.5793(5) 0.9548(6) 0.031(2) Uani 1.00 d . . .
O(2) O 0.933(1) 0.3071(5) 0.7844(6) 0.035(2) Uani 1.00 d . . .
N(1) N 0.822(2) 0.4431(6) 0.8651(7) 0.023(2) Uani 1.00 d . . .
C(1) C 0.685(2) 0.5219(7) 0.8726(9) 0.025(3) Uani 1.00 d . . .
C(2) C 0.462(2) 0.5370(7) 0.7799(8) 0.020(3) Uani 1.00 d . . .
C(3) C 0.313(2) 0.6153(8) 0.7780(8) 0.031(3) Uani 1.00 d . . .
C(4) C 0.104(2) 0.6300(7) 0.6879(8) 0.027(3) Uani 1.00 d . . .
C(5) C 0.050(2) 0.5669(7) 0.5954(8) 0.019(3) Uani 1.00 d . . .
C(6) C 0.204(2) 0.4852(6) 0.5955(8) 0.017(3) Uani 1.00 d . . .
C(7) C 0.159(2) 0.4167(7) 0.5008(7) 0.017(3) Uani 1.00 d . . .
C(8) C 0.320(2) 0.3392(7) 0.5043(8) 0.023(3) Uani 1.00 d . . .
C(9) C 0.524(2) 0.3246(6) 0.5951(7) 0.026(3) Uani 1.00 d . . .
C(10) C 0.574(2) 0.3899(6) 0.6849(7) 0.019(3) Uani 1.00 d . . .
C(11) C 0.797(2) 0.3744(6) 0.7791(8) 0.019(3) Uani 1.00 d . . .
C(12) C 0.417(2) 0.4701(7) 0.6885(8) 0.020(3) Uani 1.00 d . . .
H(1) H 0.2962 0.3002 0.4510 0.0259 Uiso 1.00 calc . . .
H(2) H 0.6143 0.2771 0.5946 0.0293 Uiso 1.00 calc . . .
H(3) H 0.9585 0.4341 0.9282 0.0308 Uiso 1.00 calc . . .
H(4) H 0.3513 0.6611 0.8387 0.0341 Uiso 1.00 calc . . .
H(5) H -0.0006 0.6849 0.6908 0.0308 Uiso 1.00 calc . . .
C(7*) C -0.159(2) 0.5833(7) 0.4992(7) 0.017(3) Uani 1.00 d . . .
C(5*) C -0.050(2) 0.4331(7) 0.4046(8) 0.019(3) Uani 1.00 d . . .
C(6*) C -0.204(2) 0.5148(6) 0.4045(8) 0.017(3) Uani 1.00 d . . .
C(8*) C -0.320(2) 0.6608(7) 0.4957(8) 0.023(3) Uani 1.00 d . . .
C(4*) C -0.104(2) 0.3700(7) 0.3121(8) 0.027(3) Uani 1.00 d . . .
C(12*) C -0.417(2) 0.5299(7) 0.3115(8) 0.020(3) Uani 1.00 d . . .
C(9*) C -0.524(2) 0.6754(6) 0.4049(7) 0.026(3) Uani 1.00 d . . .
H(1*) H -0.2962 0.6998 0.5490 0.0259 Uiso 1.00 calc . . .
C(3*) C -0.313(2) 0.3847(8) 0.2220(8) 0.031(3) Uani 1.00 d . . .
H(5*) H 0.0006 0.3151 0.3092 0.0308 Uiso 1.00 calc . . .
C(2*) C -0.462(2) 0.4630(7) 0.2201(8) 0.020(3) Uani 1.00 d . . .
C(10*) C -0.574(2) 0.6101(6) 0.3151(7) 0.019(3) Uani 1.00 d . . .
H(2*) H -0.6143 0.7229 0.4054 0.0293 Uiso 1.00 calc . . .
H(4*) H -0.3513 0.3389 0.1613 0.0341 Uiso 1.00 calc . . .
C(1*) C -0.685(2) 0.4781(7) 0.1274(9) 0.025(3) Uani 1.00 d . . .
C(11*) C -0.797(2) 0.6256(6) 0.2209(8) 0.019(3) Uani 1.00 d . . .
O(1*) O -0.732(1) 0.4207(5) 0.0452(6) 0.031(2) Uani 1.00 d . . .
N(1*) N -0.822(2) 0.5569(6) 0.1349(7) 0.023(2) Uani 1.00 d . . .
O(2*) O -0.933(1) 0.6929(5) 0.2156(6) 0.035(2) Uani 1.00 d . . .
H(3*) H -0.9585 0.5659 0.0718 0.0308 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(1) 1.24(1) . . yes
O(2) C(11) 1.187(9) . . yes
N(1) C(1) 1.34(1) . . yes
N(1) C(11) 1.38(1) . . yes
N(1) H(3) 0.950 . . no
C(1) C(2) 1.48(1) . . yes
C(2) C(3) 1.36(1) . . yes
C(2) C(12) 1.41(1) . . yes
C(3) C(4) 1.41(1) . . yes
C(3) H(4) 0.955 . . no
C(4) C(5) 1.38(1) . . yes
C(4) H(5) 0.952 . . no
C(5) C(6) 1.41(1) . . yes
C(5) C(7) 1.461(9) . 3_566 yes
C(6) C(7) 1.45(1) . . yes
C(6) C(12) 1.45(1) . . yes
C(7) C(8) 1.38(1) . . yes
C(8) C(9) 1.40(1) . . yes
C(8) H(1) 0.820 . . no
C(9) C(10) 1.38(1) . . yes
C(9) H(2) 0.823 . . no
C(10) C(11) 1.49(1) . . yes
C(10) C(12) 1.40(1) . . yes
