2,9-Dichloro-5,12-dihydroquino[2,3-<i>b</i>]acridine-7,14-dione (red phase)
Senju, Takatoshi; Nishimura, Naoko; Hoki, Tomonori; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o2596–o2598; doi:10.1107/S1600536805022257

data_2206514
_publ_section_title
;
 2,9-Dichloro-5,12-dihydroquino[2,3-<i>b</i>]acridine-7,14-dione (red
 phase)
;
_journal_coeditor_code           OB6549
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2596
_journal_page_last               o2598
_journal_paper_doi               10.1107/S1600536805022257
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H10 Cl2 N2 O2'
_chemical_formula_moiety         'C20 H10 Cl2 N2 O2'
_chemical_formula_sum            'C20 H10 Cl2 N2 O2'
_chemical_formula_weight         381.22
_chemical_name_systematic
;
2,9-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.956(16)
_cell_angle_beta                 95.136(17)
_cell_angle_gamma                90.660(18)
_cell_formula_units_Z            1
_cell_length_a                   3.7819(11)
_cell_length_b                   5.8314(16)
_cell_length_c                   16.754(4)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      136.13
_cell_measurement_theta_min      10.64
_cell_volume                     366.56(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       '48 frames, \D\w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3027
_diffrn_reflns_theta_full        68.06
_diffrn_reflns_theta_max         68.06
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             194.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1217
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.116P)^2^+0.1655P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                1057
_reflns_number_total             1217
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6549.cif
_cod_data_source_block           I
_cod_database_code               2206514