#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100618.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_8100618
loop_
_publ_author_name
'Mizuguchi, Jin'
'Sasaki, Takahiro'
'Tojo, Kaoru'
_publ_section_title
;
Refinement of the crystal structure of 5,7,12,14-tetrahydro[2,3-b]-
quinolinoacridine (γ-form), C₂₀H₁₂N₂O₂, at 223 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              249
_journal_page_last               250
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H12 N2 O2 '
_chemical_formula_structural     'C20 H12 N2 O2 '
_chemical_formula_sum            'C20 H12 N2 O2'
_chemical_formula_weight         312.33
_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                 100.09(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.70(1)
_cell_length_b                   3.84(1)
_cell_length_c                   13.35(2)
_cell_measurement_temperature    223
_cell_volume                     691(2)
_exptl_crystal_density_diffrn    1.499
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H12 N2 O2 '
_cod_database_code               8100618
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 0.3275(3) -0.430(1) 1.1439(2) 0.049(1) Uani 1.00 d . . .
N(1) N 0.3490(3) -0.229(1) 0.8479(2) 0.035(1) Uani 1.00 d . . .
C(1) C 0.1668(5) -0.618(2) 0.9879(3) 0.041(2) Uani 1.00 d . . .
C(2) C 0.0940(4) -0.709(2) 0.9093(4) 0.046(2) Uani 1.00 d . . .
C(3) C 0.1078(5) -0.654(2) 0.8083(4) 0.043(2) Uani 1.00 d . . .
C(4) C 0.1911(4) -0.493(2) 0.7882(3) 0.039(2) Uani 1.00 d . . .
C(5) C 0.2666(4) -0.389(1) 0.8692(3) 0.031(1) Uani 1.00 d . . .
C(6) C 0.4246(4) -0.114(2) 0.9231(3) 0.034(1) Uani 1.00 d . . .
C(7) C 0.4186(4) -0.178(1) 1.0263(3) 0.032(1) Uani 1.00 d . . .
C(8) C 0.3336(4) -0.359(2) 1.0538(3) 0.039(2) Uani 1.00 d . . .
C(9) C 0.2544(4) -0.456(2) 0.9697(3) 0.034(1) Uani 1.00 d . . .
C(10) C 0.4955(4) -0.062(1) 1.1021(3) 0.032(1) Uani 1.00 d . . .
H(1) H 0.3547 -0.1876 0.7788 0.0420 Uiso 1.00 calc . . .
H(2) H 0.1597 -0.6700 1.0561 0.0498 Uiso 1.00 calc . . .
H(3) H 0.0346 -0.8151 0.9224 0.0573 Uiso 1.00 calc . . .
H(4) H 0.0582 -0.7288 0.7540 0.0547 Uiso 1.00 calc . . .
H(5) H 0.1974 -0.4557 0.7197 0.0438 Uiso 1.00 calc . . .
H(6) H 0.4908 -0.1022 1.1730 0.0349 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(8) 1.251(5) . . yes
N(1) C(5) 1.360(7) . . yes
N(1) C(6) 1.383(6) . . yes
N(1) H(1) 0.951 . . no
C(1) C(2) 1.360(7) . . yes
C(1) C(9) 1.409(8) . . yes
C(1) H(2) 0.955 . . no
C(2) C(3) 1.410(7) . . yes
C(2) H(3) 0.962 . . no
C(3) C(4) 1.364(8) . . yes
C(3) H(4) 0.948 . . no
C(4) C(5) 1.416(6) . . yes
C(4) H(5) 0.944 . . no
C(5) C(9) 1.405(5) . . yes
C(6) C(7) 1.417(5) . . yes
C(6) C(10) 1.377(7) . 3_657 yes
C(7) C(8) 1.456(8) . . yes
C(7) C(10) 1.400(7) . . yes
C(8) C(9) 1.467(6) . . yes
C(10) H(6) 0.973 . . no
