#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100630.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_8100630
loop_
_publ_author_name
'Tojo, Kaoru'
'Mizuguchi, Jin'
_publ_section_title
;
Refinement of the crystal structure of α-3,4:9,10-perylenetetracarboxylic 
dianhydride, C₂₄H₈O₆, at 223 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              253
_journal_page_last               254
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C24 H8 O6'
_chemical_formula_structural     'C24 H8 O6'
_chemical_formula_sum            'C24 H8 O6'
_chemical_formula_weight         392.32
_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                 93.26(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.703(6)
_cell_length_b                   12.013(5)
_cell_length_c                   17.161(3)
_cell_measurement_temperature    223.2
_cell_volume                     762(1)
_exptl_crystal_density_diffrn    1.709
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100630
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 0.4575(4) 0.3555(1) 0.81103(8) 0.0358(3) Uani 1.00 d . . .
O(2) O 0.6596(5) 0.4794(1) 0.89758(10) 0.0547(5) Uani 1.00 d . . .
O(3) O 0.2384(4) 0.2387(1) 0.72159(8) 0.0413(4) Uani 1.00 d . . .
C(1) C 0.6361(5) 0.3826(1) 0.8823(1) 0.0343(4) Uani 1.00 d . . .
C(2) C 0.7778(4) 0.2903(1) 0.93133(10) 0.0260(4) Uani 1.00 d . . .
C(3) C 0.9443(5) 0.3120(1) 1.0036(1) 0.0292(4) Uani 1.00 d . . .
C(4) C 1.0760(4) 0.2243(1) 1.05095(10) 0.0262(4) Uani 1.00 d . . .
C(5) C 1.0420(4) 0.1140(1) 1.02668(9) 0.0204(3) Uani 1.00 d . . .
C(6) C 0.8693(3) 0.0899(1) 0.95240(8) 0.0188(3) Uani 1.00 d . . .
C(7) C 0.8233(4) -0.0212(1) 0.92390(8) 0.0196(3) Uani 1.00 d . . .
C(8) C 0.6533(4) -0.0388(1) 0.85062(9) 0.0254(4) Uani 1.00 d . . .
C(9) C 0.5224(4) 0.0491(1) 0.80391(9) 0.0260(4) Uani 1.00 d . . .
C(10) C 0.5618(4) 0.1568(1) 0.83075(9) 0.0237(4) Uani 1.00 d . . .
C(11) C 0.4076(4) 0.2484(2) 0.78310(10) 0.0295(4) Uani 1.00 d . . .
C(12) C 0.7357(4) 0.1793(1) 0.90421(9) 0.0218(4) Uani 1.00 d . . .
H(1) H 0.9699 0.3866 1.0213 0.0351 Uiso 1.00 calc . . .
H(2) H 1.1906 0.2405 1.1006 0.0315 Uiso 1.00 calc . . .
H(3) H 0.6253 -0.1128 0.8317 0.0304 Uiso 1.00 calc . . .
H(4) H 0.4068 0.0349 0.7541 0.0311 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) 1.395(2) . . yes
O(1) C(11) 1.382(2) . . yes
O(2) C(1) 1.194(2) . . yes
O(3) C(11) 1.202(2) . . yes
C(1) C(2) 1.471(2) . . yes
C(2) C(3) 1.378(2) . . yes
C(2) C(12) 1.418(2) . . yes
C(3) C(4) 1.401(2) . . yes
C(3) H(1) 0.949 . . no
C(4) C(5) 1.393(2) . . yes
C(4) H(2) 0.951 . . no
C(5) C(6) 1.423(2) . . yes
C(5) C(7) 1.471(2) . 3_757 yes
C(6) C(7) 1.428(2) . . yes
C(6) C(12) 1.427(2) . . yes
C(7) C(8) 1.390(2) . . yes
C(8) C(9) 1.396(2) . . yes
C(8) H(3) 0.950 . . no
C(9) C(10) 1.378(2) . . yes
C(9) H(4) 0.949 . . no
C(10) C(11) 1.467(2) . . yes
C(10) C(12) 1.409(2) . . yes
