Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram
Schmidt, Martin U.; Ermrich, Martin; Dinnebier, Robert E.; Acta Crystallographica Section B 61 (2005) 37–45; doi:10.1107/S010876810402693X

data_2100000
_publ_section_title
;
 Determination of the structure of the violet pigment
 C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               45
_journal_paper_doi               10.1107/S010876810402693X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C22 H12 Cl2 N6 O4'
_chemical_formula_sum            'C22 H12 Cl2 N6 O4'
_chemical_formula_weight         495.3
_chemical_name_common            Bis(N-methyl-imidazolono)triphendioxazine
_chemical_name_systematic
;
6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m]
triphendioxazin-2,10-dion
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'energy minimization'
_atom_sites_solution_primary     'energy minimization'
_atom_sites_solution_secondary   'energy minimization'
_cell_angle_alpha                107.23(3)
_cell_angle_beta                 93.53(2)
_cell_angle_gamma                97.17(3)
_cell_formula_units_Z            1
_cell_length_a                   4.2753(15)
_cell_length_b                   8.311(3)
_cell_length_c                   14.092(5)
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      1.5
_cell_volume                     471.9(3)
_computing_cell_refinement       Fullprof
_computing_data_reduction        Fullprof
_computing_structure_refinement  Fullprof
_computing_structure_solution
'CRYSCA (Energy minimization, M.U. Schmidt and H. Kalkhof, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'STOE Stadi-P, 0.7mm Capillary'
_diffrn_measurement_method       Transmission
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           Cu-Ka
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_number            109
_diffrn_reflns_theta_full        17
_diffrn_reflns_theta_max         17
_diffrn_reflns_theta_min         1.5
_diffrn_standards_number         0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             252
_refine_ls_goodness_of_fit_ref   11.5
_refine_ls_hydrogen_treatment    calc
_refine_ls_number_parameters     9
_refine_ls_number_reflns         109
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.162
_refine_ls_wR_factor_ref         0.212
_reflns_number_total             109
_cod_data_source_file            av5015.cif
_cod_data_source_block           I
_cod_original_cell_volume        472.0(3)
_cod_database_code               2100000