#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100631.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_8100631
loop_
_publ_author_name
'Mizuguchi, Jin'
'Tojo, Kaoru'
_publ_section_title
;
Refinement of the crystal structure of β-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              255
_journal_page_last               256
_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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.74(7)
_cell_length_b                   18.95(8)
_cell_length_c                   10.75(9)
_cell_measurement_temperature    223.2
_cell_volume                     757(16)
_exptl_crystal_density_diffrn    1.719
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H8 O6 '
_cod_database_code               8100631
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_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 -0.0577(5) 0.6906(1) 0.6261(2) 0.0311(6) Uani 1.00 d . . .
O(2) O 0.1886(6) 0.7789(1) 0.7358(2) 0.0404(7) Uani 1.00 d . . .
O(3) O -0.3299(6) 0.6062(1) 0.5131(2) 0.0400(6) Uani 1.00 d . . .
C(1) C 0.1476(8) 0.7171(2) 0.7314(3) 0.0276(8) Uani 1.00 d . . .
C(2) C 0.2897(7) 0.6676(1) 0.8270(3) 0.0223(7) Uani 1.00 d . . .
C(3) C 0.4795(7) 0.6917(1) 0.9357(3) 0.0257(7) Uani 1.00 d . . .
C(4) C 0.6125(7) 0.6456(1) 1.0282(3) 0.0242(7) Uani 1.00 d . . .
C(5) C 0.5591(6) 0.5739(1) 1.0160(2) 0.0201(7) Uani 1.00 d . . .
C(6) C 0.3627(6) 0.5479(1) 0.9049(2) 0.0192(6) Uani 1.00 d . . .
C(7) C 0.2979(7) 0.4752(1) 0.8854(2) 0.0192(6) Uani 1.00 d . . .
C(8) C 0.1037(7) 0.4528(1) 0.7751(2) 0.0239(7) Uani 1.00 d . . .
C(9) C -0.0354(7) 0.5000(2) 0.6835(2) 0.0242(7) Uani 1.00 d . . .
C(10) C 0.0235(7) 0.5706(1) 0.7004(2) 0.0220(7) Uani 1.00 d . . .
C(11) C -0.1345(7) 0.6202(2) 0.6057(3) 0.0268(7) Uani 1.00 d . . .
C(12) C 0.2259(7) 0.5951(1) 0.8102(3) 0.0204(6) Uani 1.00 d . . .
H(1) H 0.5186 0.7410 0.9471 0.0309 Uiso 1.00 calc . . .
H(2) H 0.7442 0.6636 1.1021 0.0295 Uiso 1.00 calc . . .
H(3) H -0.1711 0.4833 0.6094 0.0291 Uiso 1.00 calc . . .
H(4) H 0.0647 0.4037 0.7617 0.0289 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) 1.387(8) . . yes
O(1) C(11) 1.377(4) . . yes
O(2) C(1) 1.182(3) . . yes
O(3) C(11) 1.196(8) . . yes
C(1) C(2) 1.447(5) . . yes
C(2) C(3) 1.376(7) . . yes
C(2) C(12) 1.401(4) . . yes
C(3) C(4) 1.374(5) . . yes
C(3) H(1) 0.950 . . no
C(4) C(5) 1.378(4) . . yes
C(4) H(2) 0.950 . . no
C(5) C(6) 1.419(7) . . yes
C(5) C(7) 1.465(5) . 3_667 yes
C(6) C(7) 1.410(4) . . yes
C(6) C(12) 1.408(5) . . yes
C(7) C(8) 1.385(7) . . yes
C(8) C(9) 1.387(5) . . yes
C(8) H(4) 0.950 . . no
C(9) C(10) 1.365(4) . . yes
C(9) H(3) 0.949 . . no
C(10) C(11) 1.460(5) . . yes
C(10) C(12) 1.407(8) . . yes
