Reinvestigation of 5,12-dihydro-5,12-dimethylquino[2,3-<i>b</i>]acridine-7,4-dione
Mizuguchi, Jin; Senju, Takatoshi; Acta Crystallographica Section E 59 (2003) o232–o233; doi:10.1107/S1600536803001612

data_2202108
_publ_section_title
;
 Reinvestigation of
 5,12-dihydro-5,12-dimethylquino[2,3-<i>b</i>]acridine-7,4-dione
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o232
_journal_page_last               o233
_journal_paper_doi               10.1107/S1600536803001612
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H16 N2 O2'
_chemical_formula_moiety         'C22 H16 N2 O2'
_chemical_formula_sum            'C22 H16 N2 O2'
_chemical_formula_weight         340.38
_chemical_name_common            trans-N,N'-dimethylquinacridone
_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                 98.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.928(3)
_cell_length_b                   11.103(3)
_cell_length_c                   14.462(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.7
_cell_volume                     782.8(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2107
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             356
_exptl_crystal_size_max          1.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1747
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                1349
_reflns_number_total             1797
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6210.cif
_cod_data_source_block           I
_cod_original_cell_volume        782.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202108
_cod_database_fobs_code          2202108