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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100001.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_2100001
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  37
_journal_page_last  45
_publ_section_title
;
Determination of the crystal structure of the violet pigment
C22H12Cl2N6O4 from a non-indexed X-ray powder diagram
;
loop_
_publ_author_name
  'Schmidt, Martin U.'
  'Ermrich, Martin'
  'Dinnebier, Robert E.'
_chemical_name_common  'Bis(N-methyl-imidazolono)triphendioxazine'
_chemical_formula_moiety  'C22 H12 Cl2 N6 O4'
_chemical_formula_sum  'C22 H12 Cl2 N6 O4'
_chemical_formula_weight  495.3
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.3346000
_cell_length_b  8.4193000
_cell_length_c  13.9057000
_cell_angle_alpha  106.9467000
_cell_angle_beta  92.9106000
_cell_angle_gamma  95.1180000
_cell_volume  481.93000
_cell_formula_units_Z  1
_diffrn_ambient_temperature  293
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
  C1 0.06106000 -0.13993000 0.03139000 0.0 Uiso calc R 1 . . C
  C3 0.22942000 0.02065000 0.08267000 0.0 Uiso calc R 1 . . C
  C2 0.15438000 0.15873000 0.04628000 0.0 Uiso calc R 1 . . C
  O1 0.30602000 0.31430000 0.09177000 0.0 Uiso calc R 1 . . O
  C5 0.52628000 0.33430000 0.17113000 0.0 Uiso calc R 1 . . C
  C4 0.58923000 0.19557000 0.20313000 0.0 Uiso calc R 1 . . C
  N1 0.43699000 0.03676000 0.15764000 0.0 Uiso calc R 1 . . N
  Cl1 0.13968000 -0.30841000 0.07105000 0.0 Uiso calc R 1 . . Cl
  C6 0.67187000 0.49282000 0.21421000 0.0 Uiso calc R 1 . . C
  C7 0.89375000 0.51295000 0.29416000 0.0 Uiso calc R 1 . . C
  C8 0.96542000 0.37770000 0.32913000 0.0 Uiso calc R 1 . . C
  C9 0.81254000 0.21988000 0.28333000 0.0 Uiso calc R 1 . . C
  N10 1.19759000 0.44472000 0.40982000 0.0 Uiso calc R 1 . . N
  C11 1.26246000 0.61657000 0.42248000 0.0 Uiso calc R 1 . . C
  O11 1.45336000 0.71473000 0.48604000 0.0 Uiso calc R 1 . . O
  N2 1.07457000 0.65643000 0.35111000 0.0 Uiso calc R 1 . . N
  C16 1.07205000 0.82180000 0.33951000 0.0 Uiso calc R 1 . . C
  H6 0.61942000 0.59240000 0.18858000 0.0 Uiso calc R 1 . . H
  H9 0.86409000 0.11987000 0.30866000 0.0 Uiso calc R 1 . . H
  H10 1.30181000 0.38234000 0.45200000 0.0 Uiso calc R 1 . . H
  H161 1.08264000 0.90885000 0.41051000 0.0 Uiso calc R 1 . . H
  H162 0.87597000 0.82358000 0.29368000 0.0 Uiso calc R 1 . . H
  H163 1.26595000 0.84749000 0.30325000 0.0 Uiso calc R 1 . . H