#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202108.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_2202108
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o232
_journal_page_last  o233
_publ_section_title
;
Reinvestigation of 5,12-dihydro-5,12-dimethylquino[2,3-b]acridine-7,4-dione
;
loop_
_publ_author_name
  'Mizuguchi, Jin'
  'Senju, Takatoshi'
_chemical_name_common  trans-N,N'-dimethylquinacridone
_chemical_formula_moiety  'C22 H16 N2 O2'
_chemical_formula_sum  'C22 H16 N2 O2'
_chemical_formula_iupac  'C22 H16 N2 O2'
_chemical_formula_weight  340.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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
_cell_length_a  4.928(3)
_cell_length_b  11.103(3)
_cell_length_c  14.462(2)
_cell_angle_alpha  90
_cell_angle_beta  98.39(2)
_cell_angle_gamma  90
_cell_volume  782.8(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  223.2
_exptl_crystal_density_diffrn  1.444
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.3115(3) 0.73650(10)
  -0.12444(7) 0.0480(3) Uani d . 1.00 . . O
  N1 0.4143(2) 0.58724(9) 0.13854(7) 0.0237(2) Uani d . 1.00 . . N
  C1 0.7310(3) 0.82620(10)
  0.01053(10) 0.0338(3) Uani d . 1.00 . . C
  C2 0.9407(3) 0.86480(10)
  0.07730(10)
  0.0358(3) Uani d . 1.00 . . C
  C3 0.9722(3) 0.81100(10)
  0.16559(9) 0.0317(3) Uani d . 1.00 . . C
  C4 0.7988(3) 0.72140(10)
  0.18705(8) 0.0273(3) Uani d . 1.00 . . C
  C5 0.5848(2) 0.67940(10)
  0.11876(8) 0.0226(3) Uani d . 1.00 . . C
  C6 0.5536(2) 0.73320(10)
  0.02929(8) 0.0260(3) Uani d . 1.00 . . C
  C7 0.3424(3) 0.69220(10)
  -0.04536(9) 0.0296(3) Uani d . 1.00 . . C
  C8 0.1689(2) 0.59330(10)
  -0.02056(8) 0.0231(3) Uani d . 1.00 . . C
  C9 0.2095(2) 0.54360(10)
  0.07058(7) 0.0217(3) Uani d . 1.00 . . C
  C10 0.0369(2) 0.45000(10)
  0.08876(8) 0.0241(3) Uani d . 1.00 . . C
  C11 0.4437(3) 0.53550(10)
  0.23233(9) 0.0384(4) Uani d . 1.00 . . C
  H1 0.7050 0.8634 -0.0492 0.0405 Uiso calc . 1.00 . . H
  H2 1.0619 0.9267 0.0637 0.0425 Uiso calc . 1.00 . . H
  H3 1.1173 0.8367 0.2120 0.0377 Uiso calc . 1.00 . . H
  H4 0.8226 0.6877 0.2480 0.0327 Uiso calc . 1.00 . . H
  H5 0.0570 0.4141 0.1491 0.0287 Uiso calc . 1.00 . . H
  H6 0.5907 0.5734 0.2710 0.0458 Uiso calc . 1.00 . . H
  H7 0.2784 0.5468 0.2578 0.0458 Uiso calc . 1.00 . . H
  H8 0.4802 0.4514 0.2289 0.0458 Uiso calc . 1.00 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0575(7) 0.0550(7) 0.0267(5) -0.0296(6) -0.0096(4) 0.0124(5)
  N1 0.0256(5) 0.0249(5) 0.0189(4) -0.0038(4) -0.0025(3) -0.0004(4)
  C1 0.0369(7) 0.0327(7) 0.0303(6) -0.0106(5) -0.0002(5) 0.0024(5)
  C2 0.0362(7) 0.0331(7) 0.0368(7) -0.0132(5) 0.0006(5) -0.0028(5)
  C3 0.0291(6) 0.0320(6) 0.0319(6) -0.0067(5) -0.0020(5) -0.0083(5)
  C4 0.0268(6) 0.0290(6) 0.0245(5) -0.0020(4) -0.0019(4) -0.0054(4)
  C5 0.0220(5) 0.0218(5) 0.0230(5) -0.0002(4) -0.0003(4) -0.0040(4)
  C6 0.0270(6) 0.0261(6) 0.0238(5) -0.0046(5) 0.0000(4) -0.0011(4)
  C7 0.0318(6) 0.0324(6) 0.0233(5) -0.0088(5) -0.0008(5) 0.0019(5)
  C8 0.0238(5) 0.0243(5) 0.0204(5) -0.0027(4) 0.0008(4) -0.0015(4)
  C9 0.0220(5) 0.0222(5) 0.0197(5) -0.0001(4) -0.0012(4) -0.0030(4)
  C10 0.0255(5) 0.0260(6) 0.0197(5) -0.0023(4) -0.0008(4) -0.0003(4)
  C11 0.0460(8) 0.0417(8) 0.0231(6) -0.0140(6) -0.0092(5) 0.0060(5)
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 . . 1.234(2) yes
  N1 C5 . . 1.380(2) yes
  N1 C9 . . 1.3890(10)
  yes
  N1 C11 . . 1.461(2) yes
  C1 C2 . . 1.376(2) yes
  C1 C6 . . 1.405(2) yes
  C1 H1 . . 0.950 no
  C2 C3 . . 1.398(2) yes
  C2 H2 . . 0.949 no
  C3 C4 . . 1.376(2) yes
  C3 H3 . . 0.950 no
  C4 C5 . . 1.414(2) yes
  C4 H4 . . 0.949 no
  C5 C6 . . 1.413(2) yes
  C6 C7 . . 1.459(2) yes
  C7 C8 . . 1.468(2) yes
  C8 C9 . . 1.416(2) yes
  C8 C10 . 3_565 1.393(2) yes
  C9 C10 . . 1.392(2) yes
  C10 H5 . . 0.951 no
  C11 H6 . . 0.947 no
  C11 H7 . . 0.950 no
  C11 H8 . . 0.953 no